SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sks1-9c808928/inputs/seq.fa: 1
curr_seq: _GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GAUGACACAGCUGCUGAGAGGCUAGAGAAGGUAGAGGAGAUGGCGCAGGGGACACGGGCAAAGACUUGGGGGUUCCUGGGACCCUCAGACGUGUGUCCUCUUCUCCCUCCUCCCAGGUGUAUGAGGAAUUGCGGGCCACUGGGGCG
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 146 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 735
n_atoms_counter: 735
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((.......)))).....(((.((.(((((......((((((((((.(.......((((((((((...)))))))))).).))))))))))))))))))))(((((..((.((........)).))..)))))..._
nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21
nucl1: 8, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 74, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 73, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 68, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 67, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 66, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 65, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 52, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 51, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 50, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 96
nucl1: 49, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 48, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 47, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 46, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 39, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 38, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 37, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 36, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 35, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 33, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 106
nucl1: 32, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 30, chain1: 0, <---> nucl2: 108, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 108
nucl1: 29, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 28, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 122, chain1: 0, <---> nucl2: 131, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 131
nucl1: 121, chain1: 0, <---> nucl2: 132, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 132
nucl1: 119, chain1: 0, <---> nucl2: 134, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 134
nucl1: 118, chain1: 0, <---> nucl2: 135, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 135
nucl1: 115, chain1: 0, <---> nucl2: 138, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 138
nucl1: 114, chain1: 0, <---> nucl2: 139, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 139
nucl1: 113, chain1: 0, <---> nucl2: 140, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 140
nucl1: 112, chain1: 0, <---> nucl2: 141, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 141
nucl1: 111, chain1: 0, <---> nucl2: 142, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 142
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 146.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 4333.313618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4333.313618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735683 (E_RNA)
where:
Base-Base interactions energy: -30.348
where: short stacking energy: -30.348
Base-Backbone interact. energy: -0.000
local terms energy: -568.387063
where:
bonds (distance) C4'-P energy: -141.850
bonds (distance) P-C4' energy: -131.514
flat angles C4'-P-C4' energy: -107.197
flat angles P-C4'-P energy: -122.622
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 4932.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -889.277181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.277181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.162672 (E_RNA)
where:
Base-Base interactions energy: -692.937
where: short stacking energy: -313.516
Base-Backbone interact. energy: -0.572
local terms energy: -383.653932
where:
bonds (distance) C4'-P energy: -90.220
bonds (distance) P-C4' energy: -87.520
flat angles C4'-P-C4' energy: -85.789
flat angles P-C4'-P energy: -52.070
tors. eta vs tors. theta energy: -68.054
Dist. restrs. and SS energy: 187.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -941.748478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.748478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.401416 (E_RNA)
where:
Base-Base interactions energy: -666.785
where: short stacking energy: -333.721
Base-Backbone interact. energy: -1.478
local terms energy: -402.139129
where:
bonds (distance) C4'-P energy: -78.280
bonds (distance) P-C4' energy: -90.417
flat angles C4'-P-C4' energy: -93.344
flat angles P-C4'-P energy: -52.511
tors. eta vs tors. theta energy: -87.587
Dist. restrs. and SS energy: 128.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -952.438658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.438658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.207608 (E_RNA)
where:
Base-Base interactions energy: -644.892
where: short stacking energy: -280.511
Base-Backbone interact. energy: -0.110
local terms energy: -374.205880
where:
bonds (distance) C4'-P energy: -83.532
bonds (distance) P-C4' energy: -98.389
flat angles C4'-P-C4' energy: -89.610
flat angles P-C4'-P energy: -39.300
tors. eta vs tors. theta energy: -63.375
Dist. restrs. and SS energy: 66.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -856.960728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.960728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.096834 (E_RNA)
where:
Base-Base interactions energy: -610.667
where: short stacking energy: -279.107
Base-Backbone interact. energy: 1.618
local terms energy: -369.047665
where:
bonds (distance) C4'-P energy: -80.894
bonds (distance) P-C4' energy: -91.734
flat angles C4'-P-C4' energy: -85.502
flat angles P-C4'-P energy: -48.635
tors. eta vs tors. theta energy: -62.283
Dist. restrs. and SS energy: 121.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -738.935712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.223250 (E_RNA)
where:
Base-Base interactions energy: -478.947
where: short stacking energy: -238.961
Base-Backbone interact. energy: -1.561
local terms energy: -341.715324
where:
bonds (distance) C4'-P energy: -91.980
bonds (distance) P-C4' energy: -89.083
flat angles C4'-P-C4' energy: -73.450
flat angles P-C4'-P energy: -46.053
tors. eta vs tors. theta energy: -41.150
Dist. restrs. and SS energy: 83.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -725.030992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.030992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.395990 (E_RNA)
where:
Base-Base interactions energy: -550.865
where: short stacking energy: -244.635
Base-Backbone interact. energy: 1.317
local terms energy: -300.847933
where:
bonds (distance) C4'-P energy: -75.904
bonds (distance) P-C4' energy: -72.864
flat angles C4'-P-C4' energy: -70.522
flat angles P-C4'-P energy: -38.868
tors. eta vs tors. theta energy: -42.690
Dist. restrs. and SS energy: 125.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -730.515256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.515256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.659316 (E_RNA)
where:
Base-Base interactions energy: -477.381
where: short stacking energy: -202.593
Base-Backbone interact. energy: -4.030
local terms energy: -322.249031
where:
bonds (distance) C4'-P energy: -86.578
bonds (distance) P-C4' energy: -84.475
flat angles C4'-P-C4' energy: -81.477
flat angles P-C4'-P energy: -35.516
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 73.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -631.588916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.588916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.754588 (E_RNA)
where:
Base-Base interactions energy: -437.647
where: short stacking energy: -206.755
Base-Backbone interact. energy: 0.704
local terms energy: -286.811763
where:
bonds (distance) C4'-P energy: -64.085
bonds (distance) P-C4' energy: -81.538
flat angles C4'-P-C4' energy: -68.773
flat angles P-C4'-P energy: -42.955
tors. eta vs tors. theta energy: -29.461
Dist. restrs. and SS energy: 92.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -603.698734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.698734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.029033 (E_RNA)
where:
Base-Base interactions energy: -443.144
where: short stacking energy: -189.823
Base-Backbone interact. energy: -0.923
local terms energy: -281.962109
where:
bonds (distance) C4'-P energy: -82.378
bonds (distance) P-C4' energy: -59.383
flat angles C4'-P-C4' energy: -62.295
flat angles P-C4'-P energy: -46.179
tors. eta vs tors. theta energy: -31.727
Dist. restrs. and SS energy: 122.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -578.497346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.497346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.236354 (E_RNA)
where:
Base-Base interactions energy: -392.333
where: short stacking energy: -190.338
Base-Backbone interact. energy: -0.478
local terms energy: -265.425345
where:
bonds (distance) C4'-P energy: -76.097
bonds (distance) P-C4' energy: -74.999
flat angles C4'-P-C4' energy: -56.182
flat angles P-C4'-P energy: -30.934
tors. eta vs tors. theta energy: -27.214
Dist. restrs. and SS energy: 79.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -1034.860183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.860183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.840563 (E_RNA)
where:
Base-Base interactions energy: -749.828
where: short stacking energy: -348.537
Base-Backbone interact. energy: -1.213
local terms energy: -397.799703
where:
bonds (distance) C4'-P energy: -86.425
bonds (distance) P-C4' energy: -86.230
flat angles C4'-P-C4' energy: -87.812
flat angles P-C4'-P energy: -64.181
tors. eta vs tors. theta energy: -73.151
Dist. restrs. and SS energy: 113.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -1220.229775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.229775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.612404 (E_RNA)
where:
Base-Base interactions energy: -853.901
where: short stacking energy: -395.550
Base-Backbone interact. energy: -3.646
local terms energy: -429.065817
where:
bonds (distance) C4'-P energy: -82.272
bonds (distance) P-C4' energy: -94.126
flat angles C4'-P-C4' energy: -97.554
flat angles P-C4'-P energy: -54.149
tors. eta vs tors. theta energy: -100.964
Dist. restrs. and SS energy: 66.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -1119.861885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.861885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.093994 (E_RNA)
where:
Base-Base interactions energy: -771.816
where: short stacking energy: -310.665
Base-Backbone interact. energy: -1.057
local terms energy: -375.220945
where:
bonds (distance) C4'-P energy: -90.383
bonds (distance) P-C4' energy: -91.797
flat angles C4'-P-C4' energy: -84.372
flat angles P-C4'-P energy: -43.707
tors. eta vs tors. theta energy: -64.961
Dist. restrs. and SS energy: 28.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -1058.007049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.007049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.221991 (E_RNA)
where:
Base-Base interactions energy: -724.681
where: short stacking energy: -311.711
Base-Backbone interact. energy: 0.734
local terms energy: -386.275232
where:
bonds (distance) C4'-P energy: -99.142
bonds (distance) P-C4' energy: -67.968
flat angles C4'-P-C4' energy: -93.125
flat angles P-C4'-P energy: -48.720
tors. eta vs tors. theta energy: -77.320
Dist. restrs. and SS energy: 52.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -937.966868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.803685 (E_RNA)
where:
Base-Base interactions energy: -627.151
where: short stacking energy: -270.575
Base-Backbone interact. energy: 4.033
local terms energy: -349.685721
where:
bonds (distance) C4'-P energy: -84.875
bonds (distance) P-C4' energy: -85.593
flat angles C4'-P-C4' energy: -84.026
flat angles P-C4'-P energy: -45.057
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 34.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -1029.949049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.949049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.201412 (E_RNA)
where:
Base-Base interactions energy: -716.488
where: short stacking energy: -298.852
Base-Backbone interact. energy: -0.837
local terms energy: -333.876091
where:
bonds (distance) C4'-P energy: -83.887
bonds (distance) P-C4' energy: -66.634
flat angles C4'-P-C4' energy: -77.116
flat angles P-C4'-P energy: -37.662
tors. eta vs tors. theta energy: -68.576
Dist. restrs. and SS energy: 21.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -914.715463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.715463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.122554 (E_RNA)
where:
Base-Base interactions energy: -633.359
where: short stacking energy: -262.125
Base-Backbone interact. energy: -1.920
local terms energy: -324.844165
where:
bonds (distance) C4'-P energy: -68.515
bonds (distance) P-C4' energy: -77.209
flat angles C4'-P-C4' energy: -77.251
flat angles P-C4'-P energy: -38.286
tors. eta vs tors. theta energy: -63.583
Dist. restrs. and SS energy: 45.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -912.228692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.228692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.105231 (E_RNA)
where:
Base-Base interactions energy: -607.196
where: short stacking energy: -270.700
Base-Backbone interact. energy: -3.378
local terms energy: -348.531802
where:
bonds (distance) C4'-P energy: -84.582
bonds (distance) P-C4' energy: -76.309
flat angles C4'-P-C4' energy: -68.266
flat angles P-C4'-P energy: -53.963
tors. eta vs tors. theta energy: -65.412
Dist. restrs. and SS energy: 46.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -905.392529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.392529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.466370 (E_RNA)
where:
Base-Base interactions energy: -607.458
where: short stacking energy: -261.536
Base-Backbone interact. energy: -0.110
local terms energy: -337.897814
where:
bonds (distance) C4'-P energy: -73.451
bonds (distance) P-C4' energy: -80.478
flat angles C4'-P-C4' energy: -66.700
flat angles P-C4'-P energy: -59.903
tors. eta vs tors. theta energy: -57.366
Dist. restrs. and SS energy: 40.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -703.168961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.168961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.080792 (E_RNA)
where:
Base-Base interactions energy: -445.178
where: short stacking energy: -214.918
Base-Backbone interact. energy: 0.301
local terms energy: -302.203389
where:
bonds (distance) C4'-P energy: -78.235
bonds (distance) P-C4' energy: -80.087
flat angles C4'-P-C4' energy: -66.778
flat angles P-C4'-P energy: -33.115
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 43.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -1295.330506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.330506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.862360 (E_RNA)
where:
Base-Base interactions energy: -889.121
where: short stacking energy: -380.920
Base-Backbone interact. energy: -0.745
local terms energy: -440.996089
where:
bonds (distance) C4'-P energy: -87.029
bonds (distance) P-C4' energy: -105.267
flat angles C4'-P-C4' energy: -94.994
flat angles P-C4'-P energy: -52.865
tors. eta vs tors. theta energy: -100.841
Dist. restrs. and SS energy: 35.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -1126.919855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.919855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.057024 (E_RNA)
where:
Base-Base interactions energy: -778.887
where: short stacking energy: -322.814
Base-Backbone interact. energy: -4.098
local terms energy: -405.072360
where:
bonds (distance) C4'-P energy: -85.852
bonds (distance) P-C4' energy: -94.571
flat angles C4'-P-C4' energy: -94.761
flat angles P-C4'-P energy: -57.171
tors. eta vs tors. theta energy: -72.717
Dist. restrs. and SS energy: 61.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -1198.519221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.519221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.186439 (E_RNA)
where:
Base-Base interactions energy: -824.229
where: short stacking energy: -329.887
Base-Backbone interact. energy: -3.075
local terms energy: -388.881718
where:
bonds (distance) C4'-P energy: -93.202
bonds (distance) P-C4' energy: -82.124
flat angles C4'-P-C4' energy: -78.350
flat angles P-C4'-P energy: -57.288
tors. eta vs tors. theta energy: -77.918
Dist. restrs. and SS energy: 17.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -1147.189601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.189601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.336469 (E_RNA)
where:
Base-Base interactions energy: -805.198
where: short stacking energy: -328.636
Base-Backbone interact. energy: -3.416
local terms energy: -366.722325
where:
bonds (distance) C4'-P energy: -67.100
bonds (distance) P-C4' energy: -82.115
flat angles C4'-P-C4' energy: -86.095
flat angles P-C4'-P energy: -60.140
tors. eta vs tors. theta energy: -71.272
Dist. restrs. and SS energy: 28.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -1122.192496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.192496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.688061 (E_RNA)
where:
Base-Base interactions energy: -768.185
where: short stacking energy: -334.878
Base-Backbone interact. energy: -1.804
local terms energy: -368.699130
where:
bonds (distance) C4'-P energy: -86.697
bonds (distance) P-C4' energy: -87.484
flat angles C4'-P-C4' energy: -79.817
flat angles P-C4'-P energy: -44.855
tors. eta vs tors. theta energy: -69.846
Dist. restrs. and SS energy: 16.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -987.220820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.220820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.553177 (E_RNA)
where:
Base-Base interactions energy: -650.065
where: short stacking energy: -252.940
Base-Backbone interact. energy: 1.842
local terms energy: -362.330501
where:
bonds (distance) C4'-P energy: -85.007
bonds (distance) P-C4' energy: -87.090
flat angles C4'-P-C4' energy: -82.109
flat angles P-C4'-P energy: -46.006
tors. eta vs tors. theta energy: -62.119
Dist. restrs. and SS energy: 23.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -1089.330408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.330408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.392315 (E_RNA)
where:
Base-Base interactions energy: -757.677
where: short stacking energy: -319.934
Base-Backbone interact. energy: -0.373
local terms energy: -353.342483
where:
bonds (distance) C4'-P energy: -73.089
bonds (distance) P-C4' energy: -66.239
flat angles C4'-P-C4' energy: -84.633
flat angles P-C4'-P energy: -47.098
tors. eta vs tors. theta energy: -82.284
Dist. restrs. and SS energy: 22.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -1062.042128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.042128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.089919 (E_RNA)
where:
Base-Base interactions energy: -760.672
where: short stacking energy: -339.049
Base-Backbone interact. energy: -0.383
local terms energy: -326.034916
where:
bonds (distance) C4'-P energy: -53.484
bonds (distance) P-C4' energy: -66.796
flat angles C4'-P-C4' energy: -75.519
flat angles P-C4'-P energy: -49.088
tors. eta vs tors. theta energy: -81.147
Dist. restrs. and SS energy: 25.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -881.965059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.965059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.141759 (E_RNA)
where:
Base-Base interactions energy: -580.480
where: short stacking energy: -246.771
Base-Backbone interact. energy: -1.837
local terms energy: -325.824924
where:
bonds (distance) C4'-P energy: -70.585
bonds (distance) P-C4' energy: -82.912
flat angles C4'-P-C4' energy: -68.232
flat angles P-C4'-P energy: -51.285
tors. eta vs tors. theta energy: -52.811
Dist. restrs. and SS energy: 26.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -772.549420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.549420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.703006 (E_RNA)
where:
Base-Base interactions energy: -531.121
where: short stacking energy: -238.308
Base-Backbone interact. energy: -1.073
local terms energy: -268.509084
where:
bonds (distance) C4'-P energy: -75.665
bonds (distance) P-C4' energy: -49.627
flat angles C4'-P-C4' energy: -71.943
flat angles P-C4'-P energy: -33.303
tors. eta vs tors. theta energy: -37.969
Dist. restrs. and SS energy: 28.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -1359.285468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.285468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.361047 (E_RNA)
where:
Base-Base interactions energy: -942.256
where: short stacking energy: -384.678
Base-Backbone interact. energy: -2.697
local terms energy: -431.407573
where:
bonds (distance) C4'-P energy: -74.912
bonds (distance) P-C4' energy: -98.084
flat angles C4'-P-C4' energy: -89.535
flat angles P-C4'-P energy: -63.026
tors. eta vs tors. theta energy: -105.850
Dist. restrs. and SS energy: 17.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -1217.977825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.977825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.851665 (E_RNA)
where:
Base-Base interactions energy: -841.602
where: short stacking energy: -372.756
Base-Backbone interact. energy: -0.300
local terms energy: -430.949448
where:
bonds (distance) C4'-P energy: -85.190
bonds (distance) P-C4' energy: -101.208
flat angles C4'-P-C4' energy: -95.803
flat angles P-C4'-P energy: -62.030
tors. eta vs tors. theta energy: -86.719
Dist. restrs. and SS energy: 54.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -1231.335864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.335864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.426814 (E_RNA)
where:
Base-Base interactions energy: -850.149
where: short stacking energy: -353.894
Base-Backbone interact. energy: 0.283
local terms energy: -405.560672
where:
bonds (distance) C4'-P energy: -81.470
bonds (distance) P-C4' energy: -86.899
flat angles C4'-P-C4' energy: -98.976
flat angles P-C4'-P energy: -52.463
tors. eta vs tors. theta energy: -85.752
Dist. restrs. and SS energy: 24.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -1164.989522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.989522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.772415 (E_RNA)
where:
Base-Base interactions energy: -806.304
where: short stacking energy: -328.003
Base-Backbone interact. energy: -2.230
local terms energy: -380.238420
where:
bonds (distance) C4'-P energy: -73.537
bonds (distance) P-C4' energy: -82.756
flat angles C4'-P-C4' energy: -93.395
flat angles P-C4'-P energy: -51.450
tors. eta vs tors. theta energy: -79.101
Dist. restrs. and SS energy: 23.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -1115.993597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.993597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.313111 (E_RNA)
where:
Base-Base interactions energy: -783.694
where: short stacking energy: -328.200
Base-Backbone interact. energy: 0.051
local terms energy: -350.670168
where:
bonds (distance) C4'-P energy: -59.599
bonds (distance) P-C4' energy: -93.200
flat angles C4'-P-C4' energy: -68.835
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -82.090
Dist. restrs. and SS energy: 18.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -1145.757470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.757470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.741100 (E_RNA)
where:
Base-Base interactions energy: -802.144
where: short stacking energy: -330.070
Base-Backbone interact. energy: 4.572
local terms energy: -357.168889
where:
bonds (distance) C4'-P energy: -85.876
bonds (distance) P-C4' energy: -74.189
flat angles C4'-P-C4' energy: -77.416
flat angles P-C4'-P energy: -42.501
tors. eta vs tors. theta energy: -77.186
Dist. restrs. and SS energy: 8.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -943.058068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.058068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.210206 (E_RNA)
where:
Base-Base interactions energy: -615.110
where: short stacking energy: -255.707
Base-Backbone interact. energy: -1.055
local terms energy: -355.045139
where:
bonds (distance) C4'-P energy: -71.984
bonds (distance) P-C4' energy: -92.961
flat angles C4'-P-C4' energy: -80.618
flat angles P-C4'-P energy: -53.620
tors. eta vs tors. theta energy: -55.863
Dist. restrs. and SS energy: 28.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -1054.818858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.932361 (E_RNA)
where:
Base-Base interactions energy: -718.513
where: short stacking energy: -322.073
Base-Backbone interact. energy: 0.529
local terms energy: -355.948745
where:
bonds (distance) C4'-P energy: -83.470
bonds (distance) P-C4' energy: -67.897
flat angles C4'-P-C4' energy: -79.401
flat angles P-C4'-P energy: -46.678
tors. eta vs tors. theta energy: -78.503
Dist. restrs. and SS energy: 19.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -1007.553118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.553118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.220029 (E_RNA)
where:
Base-Base interactions energy: -691.867
where: short stacking energy: -304.288
Base-Backbone interact. energy: -0.459
local terms energy: -336.893894
where:
bonds (distance) C4'-P energy: -67.446
bonds (distance) P-C4' energy: -81.667
flat angles C4'-P-C4' energy: -85.735
flat angles P-C4'-P energy: -45.288
tors. eta vs tors. theta energy: -56.758
Dist. restrs. and SS energy: 21.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -879.629555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.629555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.122279 (E_RNA)
where:
Base-Base interactions energy: -586.055
where: short stacking energy: -260.022
Base-Backbone interact. energy: -1.794
local terms energy: -311.273074
where:
bonds (distance) C4'-P energy: -77.923
bonds (distance) P-C4' energy: -72.194
flat angles C4'-P-C4' energy: -58.888
flat angles P-C4'-P energy: -39.648
tors. eta vs tors. theta energy: -62.621
Dist. restrs. and SS energy: 19.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -1355.309369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.309369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.361973 (E_RNA)
where:
Base-Base interactions energy: -936.201
where: short stacking energy: -390.213
Base-Backbone interact. energy: 0.035
local terms energy: -435.195318
where:
bonds (distance) C4'-P energy: -90.946
bonds (distance) P-C4' energy: -96.563
flat angles C4'-P-C4' energy: -86.597
flat angles P-C4'-P energy: -64.111
tors. eta vs tors. theta energy: -96.978
Dist. restrs. and SS energy: 16.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -1259.261701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.261701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.704410 (E_RNA)
where:
Base-Base interactions energy: -871.933
where: short stacking energy: -395.684
Base-Backbone interact. energy: -1.365
local terms energy: -433.406792
where:
bonds (distance) C4'-P energy: -83.922
bonds (distance) P-C4' energy: -86.512
flat angles C4'-P-C4' energy: -95.573
flat angles P-C4'-P energy: -71.127
tors. eta vs tors. theta energy: -96.272
Dist. restrs. and SS energy: 47.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -1233.601050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.601050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.187526 (E_RNA)
where:
Base-Base interactions energy: -881.350
where: short stacking energy: -348.571
Base-Backbone interact. energy: 0.383
local terms energy: -386.220722
where:
bonds (distance) C4'-P energy: -77.970
bonds (distance) P-C4' energy: -93.147
flat angles C4'-P-C4' energy: -85.979
flat angles P-C4'-P energy: -44.449
tors. eta vs tors. theta energy: -84.676
Dist. restrs. and SS energy: 33.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -1224.139364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.139364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.078683 (E_RNA)
where:
Base-Base interactions energy: -856.214
where: short stacking energy: -354.810
Base-Backbone interact. energy: -1.231
local terms energy: -387.633410
where:
bonds (distance) C4'-P energy: -74.259
bonds (distance) P-C4' energy: -83.828
flat angles C4'-P-C4' energy: -83.622
flat angles P-C4'-P energy: -59.120
tors. eta vs tors. theta energy: -86.804
Dist. restrs. and SS energy: 20.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -1289.479515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.479515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.204899 (E_RNA)
where:
Base-Base interactions energy: -914.760
where: short stacking energy: -395.507
Base-Backbone interact. energy: -0.627
local terms energy: -378.817835
where:
bonds (distance) C4'-P energy: -64.092
bonds (distance) P-C4' energy: -77.044
flat angles C4'-P-C4' energy: -89.721
flat angles P-C4'-P energy: -49.596
tors. eta vs tors. theta energy: -98.365
Dist. restrs. and SS energy: 4.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -1107.862325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.862325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.764146 (E_RNA)
where:
Base-Base interactions energy: -756.843
where: short stacking energy: -315.634
Base-Backbone interact. energy: 1.330
local terms energy: -368.251484
where:
bonds (distance) C4'-P energy: -92.831
bonds (distance) P-C4' energy: -75.004
flat angles C4'-P-C4' energy: -89.840
flat angles P-C4'-P energy: -42.367
tors. eta vs tors. theta energy: -68.210
Dist. restrs. and SS energy: 15.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -1092.653321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.653321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.508806 (E_RNA)
where:
Base-Base interactions energy: -745.394
where: short stacking energy: -329.426
Base-Backbone interact. energy: 3.459
local terms energy: -363.574049
where:
bonds (distance) C4'-P energy: -91.745
bonds (distance) P-C4' energy: -84.299
flat angles C4'-P-C4' energy: -77.024
flat angles P-C4'-P energy: -39.201
tors. eta vs tors. theta energy: -71.304
Dist. restrs. and SS energy: 12.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -953.639842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.639842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.082812 (E_RNA)
where:
Base-Base interactions energy: -667.616
where: short stacking energy: -267.318
Base-Backbone interact. energy: 1.815
local terms energy: -320.282613
where:
bonds (distance) C4'-P energy: -82.936
bonds (distance) P-C4' energy: -78.960
flat angles C4'-P-C4' energy: -64.095
flat angles P-C4'-P energy: -36.466
tors. eta vs tors. theta energy: -57.827
Dist. restrs. and SS energy: 32.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -1035.648235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.648235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.448087 (E_RNA)
where:
Base-Base interactions energy: -717.399
where: short stacking energy: -292.944
Base-Backbone interact. energy: -0.190
local terms energy: -335.858802
where:
bonds (distance) C4'-P energy: -64.722
bonds (distance) P-C4' energy: -74.979
flat angles C4'-P-C4' energy: -81.584
flat angles P-C4'-P energy: -50.822
tors. eta vs tors. theta energy: -63.751
Dist. restrs. and SS energy: 17.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -896.138297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.138297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.379694 (E_RNA)
where:
Base-Base interactions energy: -606.554
where: short stacking energy: -257.422
Base-Backbone interact. energy: -0.364
local terms energy: -312.461429
where:
bonds (distance) C4'-P energy: -70.061
bonds (distance) P-C4' energy: -64.425
flat angles C4'-P-C4' energy: -83.534
flat angles P-C4'-P energy: -45.516
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 23.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -1424.039861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.039861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.040770 (E_RNA)
where:
Base-Base interactions energy: -975.665
where: short stacking energy: -398.558
Base-Backbone interact. energy: -1.677
local terms energy: -466.698558
where:
bonds (distance) C4'-P energy: -100.229
bonds (distance) P-C4' energy: -97.868
flat angles C4'-P-C4' energy: -107.838
flat angles P-C4'-P energy: -60.513
tors. eta vs tors. theta energy: -100.250
Dist. restrs. and SS energy: 20.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -1312.124935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.124935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.118972 (E_RNA)
where:
Base-Base interactions energy: -907.416
where: short stacking energy: -374.189
Base-Backbone interact. energy: -0.705
local terms energy: -432.998554
where:
bonds (distance) C4'-P energy: -95.835
bonds (distance) P-C4' energy: -76.122
flat angles C4'-P-C4' energy: -104.944
flat angles P-C4'-P energy: -53.909
tors. eta vs tors. theta energy: -102.188
Dist. restrs. and SS energy: 28.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -1244.678167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.678167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.100066 (E_RNA)
where:
Base-Base interactions energy: -876.219
where: short stacking energy: -386.850
Base-Backbone interact. energy: -0.542
local terms energy: -400.339062
where:
bonds (distance) C4'-P energy: -79.886
bonds (distance) P-C4' energy: -78.121
flat angles C4'-P-C4' energy: -94.902
flat angles P-C4'-P energy: -49.634
tors. eta vs tors. theta energy: -97.795
Dist. restrs. and SS energy: 32.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -1341.029098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.029098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.307225 (E_RNA)
where:
Base-Base interactions energy: -923.981
where: short stacking energy: -393.247
Base-Backbone interact. energy: 0.285
local terms energy: -424.610402
where:
bonds (distance) C4'-P energy: -90.292
bonds (distance) P-C4' energy: -99.863
flat angles C4'-P-C4' energy: -88.157
flat angles P-C4'-P energy: -48.084
tors. eta vs tors. theta energy: -98.215
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -1190.655794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.655794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.245630 (E_RNA)
where:
Base-Base interactions energy: -798.688
where: short stacking energy: -350.729
Base-Backbone interact. energy: 0.781
local terms energy: -414.339095
where:
bonds (distance) C4'-P energy: -68.872
bonds (distance) P-C4' energy: -90.227
flat angles C4'-P-C4' energy: -95.243
flat angles P-C4'-P energy: -63.328
tors. eta vs tors. theta energy: -96.669
Dist. restrs. and SS energy: 21.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -1265.523794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.523794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.860427 (E_RNA)
where:
Base-Base interactions energy: -873.425
where: short stacking energy: -388.093
Base-Backbone interact. energy: -1.439
local terms energy: -400.996340
where:
bonds (distance) C4'-P energy: -86.990
bonds (distance) P-C4' energy: -94.940
flat angles C4'-P-C4' energy: -74.263
flat angles P-C4'-P energy: -52.081
tors. eta vs tors. theta energy: -92.723
Dist. restrs. and SS energy: 10.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -1073.455904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.455904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.916324 (E_RNA)
where:
Base-Base interactions energy: -741.566
where: short stacking energy: -312.455
Base-Backbone interact. energy: -2.537
local terms energy: -344.813656
where:
bonds (distance) C4'-P energy: -81.853
bonds (distance) P-C4' energy: -81.438
flat angles C4'-P-C4' energy: -69.895
flat angles P-C4'-P energy: -42.910
tors. eta vs tors. theta energy: -68.717
Dist. restrs. and SS energy: 15.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -1155.920327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.920327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.487232 (E_RNA)
where:
Base-Base interactions energy: -815.227
where: short stacking energy: -345.112
Base-Backbone interact. energy: -2.320
local terms energy: -352.939699
where:
bonds (distance) C4'-P energy: -66.420
bonds (distance) P-C4' energy: -72.980
flat angles C4'-P-C4' energy: -78.260
flat angles P-C4'-P energy: -49.417
tors. eta vs tors. theta energy: -85.863
Dist. restrs. and SS energy: 14.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -885.076418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.076418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.023923 (E_RNA)
where:
Base-Base interactions energy: -633.923
where: short stacking energy: -261.078
Base-Backbone interact. energy: 1.026
local terms energy: -282.127421
where:
bonds (distance) C4'-P energy: -61.528
bonds (distance) P-C4' energy: -68.037
flat angles C4'-P-C4' energy: -51.195
flat angles P-C4'-P energy: -42.323
tors. eta vs tors. theta energy: -59.044
Dist. restrs. and SS energy: 29.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -1004.092197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.092197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.720903 (E_RNA)
where:
Base-Base interactions energy: -688.824
where: short stacking energy: -287.911
Base-Backbone interact. energy: -2.329
local terms energy: -329.567540
where:
bonds (distance) C4'-P energy: -70.130
bonds (distance) P-C4' energy: -86.337
flat angles C4'-P-C4' energy: -60.707
flat angles P-C4'-P energy: -45.298
tors. eta vs tors. theta energy: -67.095
Dist. restrs. and SS energy: 16.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1431.421611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.421611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.801562 (E_RNA)
where:
Base-Base interactions energy: -1010.297
where: short stacking energy: -416.742
Base-Backbone interact. energy: -1.143
local terms energy: -434.361407
where:
bonds (distance) C4'-P energy: -94.676
bonds (distance) P-C4' energy: -94.156
flat angles C4'-P-C4' energy: -93.871
flat angles P-C4'-P energy: -58.133
tors. eta vs tors. theta energy: -93.524
Dist. restrs. and SS energy: 14.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -1369.753408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.753408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.312644 (E_RNA)
where:
Base-Base interactions energy: -941.580
where: short stacking energy: -412.044
Base-Backbone interact. energy: -0.783
local terms energy: -455.949671
where:
bonds (distance) C4'-P energy: -95.265
bonds (distance) P-C4' energy: -92.484
flat angles C4'-P-C4' energy: -105.486
flat angles P-C4'-P energy: -68.986
tors. eta vs tors. theta energy: -93.728
Dist. restrs. and SS energy: 28.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -1343.212199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.212199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.723319 (E_RNA)
where:
Base-Base interactions energy: -925.709
where: short stacking energy: -410.359
Base-Backbone interact. energy: -2.141
local terms energy: -419.872620
where:
bonds (distance) C4'-P energy: -83.030
bonds (distance) P-C4' energy: -79.794
flat angles C4'-P-C4' energy: -89.553
flat angles P-C4'-P energy: -63.895
tors. eta vs tors. theta energy: -103.601
Dist. restrs. and SS energy: 4.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -1236.142340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.142340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.397191 (E_RNA)
where:
Base-Base interactions energy: -825.512
where: short stacking energy: -378.457
Base-Backbone interact. energy: -2.198
local terms energy: -445.687558
where:
bonds (distance) C4'-P energy: -93.923
bonds (distance) P-C4' energy: -87.873
flat angles C4'-P-C4' energy: -97.111
flat angles P-C4'-P energy: -68.225
tors. eta vs tors. theta energy: -98.556
Dist. restrs. and SS energy: 37.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -1287.907946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.907946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.729866 (E_RNA)
where:
Base-Base interactions energy: -891.083
where: short stacking energy: -377.502
Base-Backbone interact. energy: -2.381
local terms energy: -399.265683
where:
bonds (distance) C4'-P energy: -66.686
bonds (distance) P-C4' energy: -86.372
flat angles C4'-P-C4' energy: -88.878
flat angles P-C4'-P energy: -67.478
tors. eta vs tors. theta energy: -89.851
Dist. restrs. and SS energy: 4.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -1196.253209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.253209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.174834 (E_RNA)
where:
Base-Base interactions energy: -830.508
where: short stacking energy: -348.641
Base-Backbone interact. energy: -2.193
local terms energy: -388.473978
where:
bonds (distance) C4'-P energy: -83.516
bonds (distance) P-C4' energy: -85.749
flat angles C4'-P-C4' energy: -80.644
flat angles P-C4'-P energy: -53.633
tors. eta vs tors. theta energy: -84.932
Dist. restrs. and SS energy: 24.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -1178.545019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.545019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.622896 (E_RNA)
where:
Base-Base interactions energy: -825.040
where: short stacking energy: -347.100
Base-Backbone interact. energy: -0.329
local terms energy: -367.253830
where:
bonds (distance) C4'-P energy: -72.132
bonds (distance) P-C4' energy: -82.588
flat angles C4'-P-C4' energy: -74.196
flat angles P-C4'-P energy: -49.634
tors. eta vs tors. theta energy: -88.703
Dist. restrs. and SS energy: 14.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -1127.190005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.190005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.556829 (E_RNA)
where:
Base-Base interactions energy: -801.797
where: short stacking energy: -327.872
Base-Backbone interact. energy: -0.871
local terms energy: -332.889198
where:
bonds (distance) C4'-P energy: -68.284
bonds (distance) P-C4' energy: -72.184
flat angles C4'-P-C4' energy: -78.734
flat angles P-C4'-P energy: -42.820
tors. eta vs tors. theta energy: -70.867
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -1111.254525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.254525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.675315 (E_RNA)
where:
Base-Base interactions energy: -779.497
where: short stacking energy: -320.334
Base-Backbone interact. energy: -3.066
local terms energy: -341.111823
where:
bonds (distance) C4'-P energy: -62.555
bonds (distance) P-C4' energy: -68.163
flat angles C4'-P-C4' energy: -91.717
flat angles P-C4'-P energy: -43.000
tors. eta vs tors. theta energy: -75.677
Dist. restrs. and SS energy: 12.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -961.151328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.151328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.939907 (E_RNA)
where:
Base-Base interactions energy: -656.785
where: short stacking energy: -259.121
Base-Backbone interact. energy: -1.224
local terms energy: -320.931621
where:
bonds (distance) C4'-P energy: -74.589
bonds (distance) P-C4' energy: -71.233
flat angles C4'-P-C4' energy: -73.325
flat angles P-C4'-P energy: -47.308
tors. eta vs tors. theta energy: -54.477
Dist. restrs. and SS energy: 17.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1441.157562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.157562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.181568 (E_RNA)
where:
Base-Base interactions energy: -998.069
where: short stacking energy: -418.188
Base-Backbone interact. energy: -1.558
local terms energy: -457.554813
where:
bonds (distance) C4'-P energy: -102.573
bonds (distance) P-C4' energy: -85.686
flat angles C4'-P-C4' energy: -94.676
flat angles P-C4'-P energy: -73.358
tors. eta vs tors. theta energy: -101.261
Dist. restrs. and SS energy: 16.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1380.429251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.429251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.266328 (E_RNA)
where:
Base-Base interactions energy: -948.695
where: short stacking energy: -412.572
Base-Backbone interact. energy: -1.479
local terms energy: -434.093033
where:
bonds (distance) C4'-P energy: -82.079
bonds (distance) P-C4' energy: -87.050
flat angles C4'-P-C4' energy: -99.180
flat angles P-C4'-P energy: -67.634
tors. eta vs tors. theta energy: -98.151
Dist. restrs. and SS energy: 3.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -1311.905365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.905365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.921437 (E_RNA)
where:
Base-Base interactions energy: -919.494
where: short stacking energy: -392.654
Base-Backbone interact. energy: -1.050
local terms energy: -424.377327
where:
bonds (distance) C4'-P energy: -81.779
bonds (distance) P-C4' energy: -87.500
flat angles C4'-P-C4' energy: -97.269
flat angles P-C4'-P energy: -66.094
tors. eta vs tors. theta energy: -91.735
Dist. restrs. and SS energy: 33.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1326.116516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.116516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.721694 (E_RNA)
where:
Base-Base interactions energy: -930.656
where: short stacking energy: -389.980
Base-Backbone interact. energy: -1.279
local terms energy: -402.787522
where:
bonds (distance) C4'-P energy: -85.587
bonds (distance) P-C4' energy: -75.991
flat angles C4'-P-C4' energy: -96.638
flat angles P-C4'-P energy: -40.792
tors. eta vs tors. theta energy: -103.779
Dist. restrs. and SS energy: 8.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -1157.294953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.587156 (E_RNA)
where:
Base-Base interactions energy: -798.785
where: short stacking energy: -338.125
Base-Backbone interact. energy: -1.624
local terms energy: -393.178368
where:
bonds (distance) C4'-P energy: -77.512
bonds (distance) P-C4' energy: -85.957
flat angles C4'-P-C4' energy: -80.209
flat angles P-C4'-P energy: -57.569
tors. eta vs tors. theta energy: -91.932
Dist. restrs. and SS energy: 36.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -1306.988619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.241254 (E_RNA)
where:
Base-Base interactions energy: -903.263
where: short stacking energy: -355.057
Base-Backbone interact. energy: -4.155
local terms energy: -404.822939
where:
bonds (distance) C4'-P energy: -90.157
bonds (distance) P-C4' energy: -80.067
flat angles C4'-P-C4' energy: -82.914
flat angles P-C4'-P energy: -62.132
tors. eta vs tors. theta energy: -89.553
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -1156.008398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.008398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.207058 (E_RNA)
where:
Base-Base interactions energy: -815.361
where: short stacking energy: -351.531
Base-Backbone interact. energy: 1.452
local terms energy: -375.297956
where:
bonds (distance) C4'-P energy: -91.172
bonds (distance) P-C4' energy: -73.190
flat angles C4'-P-C4' energy: -77.718
flat angles P-C4'-P energy: -50.061
tors. eta vs tors. theta energy: -83.156
Dist. restrs. and SS energy: 33.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -1153.643413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.643413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.542833 (E_RNA)
where:
Base-Base interactions energy: -792.256
where: short stacking energy: -339.799
Base-Backbone interact. energy: 1.009
local terms energy: -370.295722
where:
bonds (distance) C4'-P energy: -78.457
bonds (distance) P-C4' energy: -69.224
flat angles C4'-P-C4' energy: -85.578
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -89.690
Dist. restrs. and SS energy: 7.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -1063.069193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.069193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.434881 (E_RNA)
where:
Base-Base interactions energy: -754.553
where: short stacking energy: -318.733
Base-Backbone interact. energy: -1.924
local terms energy: -316.958338
where:
bonds (distance) C4'-P energy: -76.041
bonds (distance) P-C4' energy: -51.153
flat angles C4'-P-C4' energy: -79.056
flat angles P-C4'-P energy: -44.526
tors. eta vs tors. theta energy: -66.182
Dist. restrs. and SS energy: 10.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -860.020934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.020934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.259246 (E_RNA)
where:
Base-Base interactions energy: -591.253
where: short stacking energy: -244.458
Base-Backbone interact. energy: -0.786
local terms energy: -311.220043
where:
bonds (distance) C4'-P energy: -73.720
bonds (distance) P-C4' energy: -79.246
flat angles C4'-P-C4' energy: -71.075
flat angles P-C4'-P energy: -39.329
tors. eta vs tors. theta energy: -47.850
Dist. restrs. and SS energy: 43.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1456.424143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.424143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.081744 (E_RNA)
where:
Base-Base interactions energy: -996.972
where: short stacking energy: -405.435
Base-Backbone interact. energy: -3.984
local terms energy: -465.126303
where:
bonds (distance) C4'-P energy: -80.028
bonds (distance) P-C4' energy: -98.702
flat angles C4'-P-C4' energy: -105.559
flat angles P-C4'-P energy: -70.263
tors. eta vs tors. theta energy: -110.575
Dist. restrs. and SS energy: 9.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1368.912882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.912882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.568117 (E_RNA)
where:
Base-Base interactions energy: -956.462
where: short stacking energy: -403.672
Base-Backbone interact. energy: 0.122
local terms energy: -429.227786
where:
bonds (distance) C4'-P energy: -89.886
bonds (distance) P-C4' energy: -94.633
flat angles C4'-P-C4' energy: -90.359
flat angles P-C4'-P energy: -60.338
tors. eta vs tors. theta energy: -94.011
Dist. restrs. and SS energy: 16.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -1378.369036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.369036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.784110 (E_RNA)
where:
Base-Base interactions energy: -951.734
where: short stacking energy: -389.933
Base-Backbone interact. energy: -2.033
local terms energy: -429.017343
where:
bonds (distance) C4'-P energy: -94.207
bonds (distance) P-C4' energy: -74.246
flat angles C4'-P-C4' energy: -91.995
flat angles P-C4'-P energy: -67.516
tors. eta vs tors. theta energy: -101.053
Dist. restrs. and SS energy: 4.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -1306.082778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.082778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.594733 (E_RNA)
where:
Base-Base interactions energy: -917.404
where: short stacking energy: -385.310
Base-Backbone interact. energy: -2.924
local terms energy: -406.266952
where:
bonds (distance) C4'-P energy: -77.668
bonds (distance) P-C4' energy: -63.777
flat angles C4'-P-C4' energy: -92.337
flat angles P-C4'-P energy: -69.852
tors. eta vs tors. theta energy: -102.634
Dist. restrs. and SS energy: 20.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -1322.376225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.376225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.734157 (E_RNA)
where:
Base-Base interactions energy: -935.945
where: short stacking energy: -393.828
Base-Backbone interact. energy: -0.838
local terms energy: -389.951259
where:
bonds (distance) C4'-P energy: -86.605
bonds (distance) P-C4' energy: -65.143
flat angles C4'-P-C4' energy: -85.465
flat angles P-C4'-P energy: -52.701
tors. eta vs tors. theta energy: -100.037
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -1115.433730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.433730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.349709 (E_RNA)
where:
Base-Base interactions energy: -776.359
where: short stacking energy: -323.978
Base-Backbone interact. energy: -0.482
local terms energy: -374.508308
where:
bonds (distance) C4'-P energy: -74.633
bonds (distance) P-C4' energy: -86.568
flat angles C4'-P-C4' energy: -84.030
flat angles P-C4'-P energy: -50.787
tors. eta vs tors. theta energy: -78.490
Dist. restrs. and SS energy: 35.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -1190.460443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.460443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.520204 (E_RNA)
where:
Base-Base interactions energy: -822.146
where: short stacking energy: -369.278
Base-Backbone interact. energy: -1.379
local terms energy: -394.995650
where:
bonds (distance) C4'-P energy: -58.883
bonds (distance) P-C4' energy: -86.530
flat angles C4'-P-C4' energy: -84.137
flat angles P-C4'-P energy: -62.533
tors. eta vs tors. theta energy: -102.912
Dist. restrs. and SS energy: 28.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -1146.666484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.666484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.100852 (E_RNA)
where:
Base-Base interactions energy: -802.575
where: short stacking energy: -324.968
Base-Backbone interact. energy: 3.498
local terms energy: -360.024059
where:
bonds (distance) C4'-P energy: -73.909
bonds (distance) P-C4' energy: -85.561
flat angles C4'-P-C4' energy: -76.390
flat angles P-C4'-P energy: -42.709
tors. eta vs tors. theta energy: -81.455
Dist. restrs. and SS energy: 12.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -1082.338841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.338841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.495110 (E_RNA)
where:
Base-Base interactions energy: -764.810
where: short stacking energy: -316.205
Base-Backbone interact. energy: -1.870
local terms energy: -329.815450
where:
bonds (distance) C4'-P energy: -71.111
bonds (distance) P-C4' energy: -81.674
flat angles C4'-P-C4' energy: -66.214
flat angles P-C4'-P energy: -38.546
tors. eta vs tors. theta energy: -72.270
Dist. restrs. and SS energy: 14.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -973.820219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.820219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.248856 (E_RNA)
where:
Base-Base interactions energy: -681.073
where: short stacking energy: -285.114
Base-Backbone interact. energy: -0.909
local terms energy: -311.266399
where:
bonds (distance) C4'-P energy: -64.706
bonds (distance) P-C4' energy: -72.754
flat angles C4'-P-C4' energy: -73.602
flat angles P-C4'-P energy: -37.776
tors. eta vs tors. theta energy: -62.428
Dist. restrs. and SS energy: 19.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1476.326381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.222898 (E_RNA)
where:
Base-Base interactions energy: -1042.655
where: short stacking energy: -437.670
Base-Backbone interact. energy: -2.148
local terms energy: -436.420235
where:
bonds (distance) C4'-P energy: -89.292
bonds (distance) P-C4' energy: -82.893
flat angles C4'-P-C4' energy: -98.890
flat angles P-C4'-P energy: -62.136
tors. eta vs tors. theta energy: -103.209
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1376.603287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.603287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.244064 (E_RNA)
where:
Base-Base interactions energy: -949.924
where: short stacking energy: -385.337
Base-Backbone interact. energy: -0.840
local terms energy: -444.480684
where:
bonds (distance) C4'-P energy: -85.149
bonds (distance) P-C4' energy: -101.505
flat angles C4'-P-C4' energy: -100.497
flat angles P-C4'-P energy: -59.076
tors. eta vs tors. theta energy: -98.254
Dist. restrs. and SS energy: 18.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -1434.473201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.473201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.267700 (E_RNA)
where:
Base-Base interactions energy: -994.993
where: short stacking energy: -426.707
Base-Backbone interact. energy: -0.880
local terms energy: -445.394879
where:
bonds (distance) C4'-P energy: -87.050
bonds (distance) P-C4' energy: -96.072
flat angles C4'-P-C4' energy: -96.734
flat angles P-C4'-P energy: -55.765
tors. eta vs tors. theta energy: -109.773
Dist. restrs. and SS energy: 6.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -1389.296818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.296818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.293585 (E_RNA)
where:
Base-Base interactions energy: -946.924
where: short stacking energy: -410.616
Base-Backbone interact. energy: 0.371
local terms energy: -447.740386
where:
bonds (distance) C4'-P energy: -94.642
bonds (distance) P-C4' energy: -80.378
flat angles C4'-P-C4' energy: -104.861
flat angles P-C4'-P energy: -55.869
tors. eta vs tors. theta energy: -111.990
Dist. restrs. and SS energy: 4.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -1308.764908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.764908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.952481 (E_RNA)
where:
Base-Base interactions energy: -911.845
where: short stacking energy: -385.018
Base-Backbone interact. energy: -3.912
local terms energy: -415.195972
where:
bonds (distance) C4'-P energy: -82.191
bonds (distance) P-C4' energy: -83.409
flat angles C4'-P-C4' energy: -89.007
flat angles P-C4'-P energy: -64.039
tors. eta vs tors. theta energy: -96.551
Dist. restrs. and SS energy: 22.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -1224.874888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.874888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.961138 (E_RNA)
where:
Base-Base interactions energy: -847.630
where: short stacking energy: -364.089
Base-Backbone interact. energy: 0.159
local terms energy: -407.489328
where:
bonds (distance) C4'-P energy: -63.197
bonds (distance) P-C4' energy: -94.380
flat angles C4'-P-C4' energy: -90.727
flat angles P-C4'-P energy: -64.628
tors. eta vs tors. theta energy: -94.557
Dist. restrs. and SS energy: 30.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -1099.036222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.036222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.200927 (E_RNA)
where:
Base-Base interactions energy: -785.488
where: short stacking energy: -330.883
Base-Backbone interact. energy: -2.274
local terms energy: -344.438576
where:
bonds (distance) C4'-P energy: -67.672
bonds (distance) P-C4' energy: -80.154
flat angles C4'-P-C4' energy: -88.174
flat angles P-C4'-P energy: -37.110
tors. eta vs tors. theta energy: -71.329
Dist. restrs. and SS energy: 33.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -1112.440631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.440631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.834012 (E_RNA)
where:
Base-Base interactions energy: -777.243
where: short stacking energy: -324.220
Base-Backbone interact. energy: -2.171
local terms energy: -348.420531
where:
bonds (distance) C4'-P energy: -61.281
bonds (distance) P-C4' energy: -90.598
flat angles C4'-P-C4' energy: -81.617
flat angles P-C4'-P energy: -39.934
tors. eta vs tors. theta energy: -74.989
Dist. restrs. and SS energy: 15.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -1064.843978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.843978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.414346 (E_RNA)
where:
Base-Base interactions energy: -740.833
where: short stacking energy: -312.931
Base-Backbone interact. energy: -0.972
local terms energy: -342.609800
where:
bonds (distance) C4'-P energy: -78.184
bonds (distance) P-C4' energy: -69.570
flat angles C4'-P-C4' energy: -70.687
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -74.446
Dist. restrs. and SS energy: 19.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -981.683752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.683752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.788680 (E_RNA)
where:
Base-Base interactions energy: -699.867
where: short stacking energy: -289.899
Base-Backbone interact. energy: 0.348
local terms energy: -299.268924
where:
bonds (distance) C4'-P energy: -62.458
bonds (distance) P-C4' energy: -65.833
flat angles C4'-P-C4' energy: -69.575
flat angles P-C4'-P energy: -38.180
tors. eta vs tors. theta energy: -63.223
Dist. restrs. and SS energy: 17.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1529.631183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.631183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.085373 (E_RNA)
where:
Base-Base interactions energy: -1087.707
where: short stacking energy: -433.571
Base-Backbone interact. energy: 0.298
local terms energy: -447.675510
where:
bonds (distance) C4'-P energy: -86.162
bonds (distance) P-C4' energy: -92.595
flat angles C4'-P-C4' energy: -100.428
flat angles P-C4'-P energy: -55.728
tors. eta vs tors. theta energy: -112.762
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1375.045141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.045141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.014753 (E_RNA)
where:
Base-Base interactions energy: -985.401
where: short stacking energy: -398.759
Base-Backbone interact. energy: -2.998
local terms energy: -404.616380
where:
bonds (distance) C4'-P energy: -70.846
bonds (distance) P-C4' energy: -80.816
flat angles C4'-P-C4' energy: -84.576
flat angles P-C4'-P energy: -64.149
tors. eta vs tors. theta energy: -104.230
Dist. restrs. and SS energy: 17.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1451.358462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.358462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.138538 (E_RNA)
where:
Base-Base interactions energy: -1005.245
where: short stacking energy: -424.318
Base-Backbone interact. energy: -2.321
local terms energy: -450.572909
where:
bonds (distance) C4'-P energy: -79.430
bonds (distance) P-C4' energy: -97.842
flat angles C4'-P-C4' energy: -97.340
flat angles P-C4'-P energy: -66.280
tors. eta vs tors. theta energy: -109.681
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -1374.734614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.734614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.243934 (E_RNA)
where:
Base-Base interactions energy: -951.117
where: short stacking energy: -424.739
Base-Backbone interact. energy: -1.967
local terms energy: -426.160486
where:
bonds (distance) C4'-P energy: -80.269
bonds (distance) P-C4' energy: -80.661
flat angles C4'-P-C4' energy: -91.691
flat angles P-C4'-P energy: -56.234
tors. eta vs tors. theta energy: -117.304
Dist. restrs. and SS energy: 4.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -1316.387866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.387866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.765646 (E_RNA)
where:
Base-Base interactions energy: -923.925
where: short stacking energy: -398.560
Base-Backbone interact. energy: 0.346
local terms energy: -415.186517
where:
bonds (distance) C4'-P energy: -88.047
bonds (distance) P-C4' energy: -75.784
flat angles C4'-P-C4' energy: -86.040
flat angles P-C4'-P energy: -52.777
tors. eta vs tors. theta energy: -112.538
Dist. restrs. and SS energy: 22.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -1240.892036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.892036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.171166 (E_RNA)
where:
Base-Base interactions energy: -888.973
where: short stacking energy: -378.111
Base-Backbone interact. energy: -1.776
local terms energy: -369.422242
where:
bonds (distance) C4'-P energy: -64.726
bonds (distance) P-C4' energy: -83.450
flat angles C4'-P-C4' energy: -80.684
flat angles P-C4'-P energy: -43.294
tors. eta vs tors. theta energy: -97.268
Dist. restrs. and SS energy: 19.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -1124.645281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.645281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.797611 (E_RNA)
where:
Base-Base interactions energy: -795.478
where: short stacking energy: -344.090
Base-Backbone interact. energy: -4.178
local terms energy: -366.141792
where:
bonds (distance) C4'-P energy: -64.549
bonds (distance) P-C4' energy: -82.877
flat angles C4'-P-C4' energy: -92.634
flat angles P-C4'-P energy: -50.588
tors. eta vs tors. theta energy: -75.493
Dist. restrs. and SS energy: 41.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -1140.758457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.758457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.915508 (E_RNA)
where:
Base-Base interactions energy: -778.179
where: short stacking energy: -345.676
Base-Backbone interact. energy: -1.319
local terms energy: -374.417585
where:
bonds (distance) C4'-P energy: -73.356
bonds (distance) P-C4' energy: -86.935
flat angles C4'-P-C4' energy: -82.764
flat angles P-C4'-P energy: -51.502
tors. eta vs tors. theta energy: -79.860
Dist. restrs. and SS energy: 13.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -1155.367243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.367243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.831753 (E_RNA)
where:
Base-Base interactions energy: -804.351
where: short stacking energy: -326.268
Base-Backbone interact. energy: -2.674
local terms energy: -360.806464
where:
bonds (distance) C4'-P energy: -77.557
bonds (distance) P-C4' energy: -74.206
flat angles C4'-P-C4' energy: -77.805
flat angles P-C4'-P energy: -45.933
tors. eta vs tors. theta energy: -85.306
Dist. restrs. and SS energy: 12.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -1033.441832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.441832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.989306 (E_RNA)
where:
Base-Base interactions energy: -746.935
where: short stacking energy: -307.609
Base-Backbone interact. energy: 6.310
local terms energy: -307.364523
where:
bonds (distance) C4'-P energy: -58.327
bonds (distance) P-C4' energy: -66.374
flat angles C4'-P-C4' energy: -72.864
flat angles P-C4'-P energy: -39.411
tors. eta vs tors. theta energy: -70.388
Dist. restrs. and SS energy: 14.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1511.514591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.514591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.703393 (E_RNA)
where:
Base-Base interactions energy: -1078.498
where: short stacking energy: -438.888
Base-Backbone interact. energy: -3.700
local terms energy: -434.505171
where:
bonds (distance) C4'-P energy: -80.736
bonds (distance) P-C4' energy: -82.936
flat angles C4'-P-C4' energy: -100.276
flat angles P-C4'-P energy: -61.118
tors. eta vs tors. theta energy: -109.439
Dist. restrs. and SS energy: 5.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1472.240245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.240245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.155033 (E_RNA)
where:
Base-Base interactions energy: -1037.548
where: short stacking energy: -443.159
Base-Backbone interact. energy: 0.067
local terms energy: -438.673544
where:
bonds (distance) C4'-P energy: -83.879
bonds (distance) P-C4' energy: -86.408
flat angles C4'-P-C4' energy: -98.079
flat angles P-C4'-P energy: -54.054
tors. eta vs tors. theta energy: -116.254
Dist. restrs. and SS energy: 3.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1346.705485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.705485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.914570 (E_RNA)
where:
Base-Base interactions energy: -941.946
where: short stacking energy: -414.581
Base-Backbone interact. energy: -1.386
local terms energy: -423.582951
where:
bonds (distance) C4'-P energy: -87.139
bonds (distance) P-C4' energy: -87.915
flat angles C4'-P-C4' energy: -96.531
flat angles P-C4'-P energy: -57.104
tors. eta vs tors. theta energy: -94.895
Dist. restrs. and SS energy: 20.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1413.732517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.732517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.167692 (E_RNA)
where:
Base-Base interactions energy: -996.357
where: short stacking energy: -429.216
Base-Backbone interact. energy: -2.416
local terms energy: -417.394813
where:
bonds (distance) C4'-P energy: -83.334
bonds (distance) P-C4' energy: -84.001
flat angles C4'-P-C4' energy: -96.265
flat angles P-C4'-P energy: -44.899
tors. eta vs tors. theta energy: -108.896
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -1281.140390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.140390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.839063 (E_RNA)
where:
Base-Base interactions energy: -887.828
where: short stacking energy: -380.229
Base-Backbone interact. energy: 0.318
local terms energy: -405.329305
where:
bonds (distance) C4'-P energy: -83.048
bonds (distance) P-C4' energy: -87.229
flat angles C4'-P-C4' energy: -96.103
flat angles P-C4'-P energy: -44.115
tors. eta vs tors. theta energy: -94.835
Dist. restrs. and SS energy: 11.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -1206.762019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.762019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.839483 (E_RNA)
where:
Base-Base interactions energy: -847.081
where: short stacking energy: -351.627
Base-Backbone interact. energy: -1.241
local terms energy: -380.517212
where:
bonds (distance) C4'-P energy: -74.566
bonds (distance) P-C4' energy: -85.993
flat angles C4'-P-C4' energy: -81.448
flat angles P-C4'-P energy: -46.485
tors. eta vs tors. theta energy: -92.026
Dist. restrs. and SS energy: 22.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -1139.512315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.512315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.805805 (E_RNA)
where:
Base-Base interactions energy: -815.394
where: short stacking energy: -354.879
Base-Backbone interact. energy: 0.742
local terms energy: -369.154479
where:
bonds (distance) C4'-P energy: -75.186
bonds (distance) P-C4' energy: -84.066
flat angles C4'-P-C4' energy: -87.572
flat angles P-C4'-P energy: -53.003
tors. eta vs tors. theta energy: -69.328
Dist. restrs. and SS energy: 44.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -1215.108932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.108932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.411032 (E_RNA)
where:
Base-Base interactions energy: -869.578
where: short stacking energy: -365.533
Base-Backbone interact. energy: 1.271
local terms energy: -356.103584
where:
bonds (distance) C4'-P energy: -62.602
bonds (distance) P-C4' energy: -80.864
flat angles C4'-P-C4' energy: -71.036
flat angles P-C4'-P energy: -50.282
tors. eta vs tors. theta energy: -91.320
Dist. restrs. and SS energy: 9.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -1106.747062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.747062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.921975 (E_RNA)
where:
Base-Base interactions energy: -772.310
where: short stacking energy: -322.393
Base-Backbone interact. energy: -2.837
local terms energy: -348.774291
where:
bonds (distance) C4'-P energy: -69.143
bonds (distance) P-C4' energy: -76.802
flat angles C4'-P-C4' energy: -72.771
flat angles P-C4'-P energy: -49.643
tors. eta vs tors. theta energy: -80.416
Dist. restrs. and SS energy: 17.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -1070.151651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.151651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.779806 (E_RNA)
where:
Base-Base interactions energy: -758.523
where: short stacking energy: -321.270
Base-Backbone interact. energy: 2.826
local terms energy: -334.082406
where:
bonds (distance) C4'-P energy: -65.473
bonds (distance) P-C4' energy: -72.123
flat angles C4'-P-C4' energy: -82.480
flat angles P-C4'-P energy: -40.867
tors. eta vs tors. theta energy: -73.141
Dist. restrs. and SS energy: 19.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1504.850747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.850747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.015792 (E_RNA)
where:
Base-Base interactions energy: -1055.754
where: short stacking energy: -431.221
Base-Backbone interact. energy: -2.940
local terms energy: -449.321951
where:
bonds (distance) C4'-P energy: -83.328
bonds (distance) P-C4' energy: -86.759
flat angles C4'-P-C4' energy: -95.235
flat angles P-C4'-P energy: -66.705
tors. eta vs tors. theta energy: -117.295
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1467.068858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.068858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.144542 (E_RNA)
where:
Base-Base interactions energy: -1030.177
where: short stacking energy: -439.436
Base-Backbone interact. energy: -2.069
local terms energy: -439.898929
where:
bonds (distance) C4'-P energy: -85.398
bonds (distance) P-C4' energy: -88.845
flat angles C4'-P-C4' energy: -98.649
flat angles P-C4'-P energy: -49.492
tors. eta vs tors. theta energy: -117.515
Dist. restrs. and SS energy: 5.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1458.216950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.176387 (E_RNA)
where:
Base-Base interactions energy: -996.733
where: short stacking energy: -443.584
Base-Backbone interact. energy: -1.396
local terms energy: -464.046903
where:
bonds (distance) C4'-P energy: -83.698
bonds (distance) P-C4' energy: -89.913
flat angles C4'-P-C4' energy: -97.174
flat angles P-C4'-P energy: -66.704
tors. eta vs tors. theta energy: -126.558
Dist. restrs. and SS energy: 3.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -1290.468775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.468775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.073516 (E_RNA)
where:
Base-Base interactions energy: -886.503
where: short stacking energy: -392.942
Base-Backbone interact. energy: -0.075
local terms energy: -422.496018
where:
bonds (distance) C4'-P energy: -86.444
bonds (distance) P-C4' energy: -92.705
flat angles C4'-P-C4' energy: -88.184
flat angles P-C4'-P energy: -59.178
tors. eta vs tors. theta energy: -95.985
Dist. restrs. and SS energy: 18.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1303.817806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.817806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.321671 (E_RNA)
where:
Base-Base interactions energy: -907.939
where: short stacking energy: -404.001
Base-Backbone interact. energy: -2.934
local terms energy: -408.448090
where:
bonds (distance) C4'-P energy: -81.203
bonds (distance) P-C4' energy: -76.121
flat angles C4'-P-C4' energy: -92.561
flat angles P-C4'-P energy: -50.005
tors. eta vs tors. theta energy: -108.559
Dist. restrs. and SS energy: 15.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -1218.584202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.584202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.817333 (E_RNA)
where:
Base-Base interactions energy: -840.874
where: short stacking energy: -352.263
Base-Backbone interact. energy: 0.396
local terms energy: -408.338532
where:
bonds (distance) C4'-P energy: -80.642
bonds (distance) P-C4' energy: -93.650
flat angles C4'-P-C4' energy: -76.444
flat angles P-C4'-P energy: -59.978
tors. eta vs tors. theta energy: -97.625
Dist. restrs. and SS energy: 30.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -1242.571441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.571441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.668718 (E_RNA)
where:
Base-Base interactions energy: -884.558
where: short stacking energy: -380.751
Base-Backbone interact. energy: -1.219
local terms energy: -367.891498
where:
bonds (distance) C4'-P energy: -60.901
bonds (distance) P-C4' energy: -77.506
flat angles C4'-P-C4' energy: -85.108
flat angles P-C4'-P energy: -56.185
tors. eta vs tors. theta energy: -88.191
Dist. restrs. and SS energy: 11.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -1106.949169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.949169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.609804 (E_RNA)
where:
Base-Base interactions energy: -780.817
where: short stacking energy: -323.533
Base-Backbone interact. energy: 1.603
local terms energy: -355.395140
where:
bonds (distance) C4'-P energy: -78.879
bonds (distance) P-C4' energy: -80.802
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -51.417
tors. eta vs tors. theta energy: -72.741
Dist. restrs. and SS energy: 27.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -1186.406116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.406116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.242423 (E_RNA)
where:
Base-Base interactions energy: -848.011
where: short stacking energy: -343.852
Base-Backbone interact. energy: -0.520
local terms energy: -349.711290
where:
bonds (distance) C4'-P energy: -53.233
bonds (distance) P-C4' energy: -69.316
flat angles C4'-P-C4' energy: -87.106
flat angles P-C4'-P energy: -52.854
tors. eta vs tors. theta energy: -87.203
Dist. restrs. and SS energy: 11.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -1142.108545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.108545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.202356 (E_RNA)
where:
Base-Base interactions energy: -822.371
where: short stacking energy: -337.777
Base-Backbone interact. energy: 1.966
local terms energy: -337.797083
where:
bonds (distance) C4'-P energy: -76.200
bonds (distance) P-C4' energy: -63.927
flat angles C4'-P-C4' energy: -60.435
flat angles P-C4'-P energy: -46.322
tors. eta vs tors. theta energy: -90.913
Dist. restrs. and SS energy: 16.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1498.685142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.685142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.065290 (E_RNA)
where:
Base-Base interactions energy: -1038.526
where: short stacking energy: -433.908
Base-Backbone interact. energy: -2.237
local terms energy: -465.302203
where:
bonds (distance) C4'-P energy: -88.352
bonds (distance) P-C4' energy: -101.649
flat angles C4'-P-C4' energy: -102.070
flat angles P-C4'-P energy: -60.927
tors. eta vs tors. theta energy: -112.304
Dist. restrs. and SS energy: 7.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1499.332279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.332279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.639640 (E_RNA)
where:
Base-Base interactions energy: -1018.539
where: short stacking energy: -445.541
Base-Backbone interact. energy: -2.332
local terms energy: -479.768295
where:
bonds (distance) C4'-P energy: -95.443
bonds (distance) P-C4' energy: -89.712
flat angles C4'-P-C4' energy: -98.998
flat angles P-C4'-P energy: -65.779
tors. eta vs tors. theta energy: -129.837
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1453.887983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.887983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.687452 (E_RNA)
where:
Base-Base interactions energy: -1018.942
where: short stacking energy: -449.430
Base-Backbone interact. energy: 0.145
local terms energy: -440.890697
where:
bonds (distance) C4'-P energy: -83.243
bonds (distance) P-C4' energy: -81.996
flat angles C4'-P-C4' energy: -90.994
flat angles P-C4'-P energy: -57.395
tors. eta vs tors. theta energy: -127.262
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1334.820515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.820515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.026915 (E_RNA)
where:
Base-Base interactions energy: -935.632
where: short stacking energy: -410.701
Base-Backbone interact. energy: -0.391
local terms energy: -409.004548
where:
bonds (distance) C4'-P energy: -59.632
bonds (distance) P-C4' energy: -82.460
flat angles C4'-P-C4' energy: -95.608
flat angles P-C4'-P energy: -63.482
tors. eta vs tors. theta energy: -107.823
Dist. restrs. and SS energy: 10.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -1238.574797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.574797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.431119 (E_RNA)
where:
Base-Base interactions energy: -863.705
where: short stacking energy: -368.799
Base-Backbone interact. energy: -0.933
local terms energy: -392.793168
where:
bonds (distance) C4'-P energy: -90.911
bonds (distance) P-C4' energy: -75.168
flat angles C4'-P-C4' energy: -88.377
flat angles P-C4'-P energy: -54.071
tors. eta vs tors. theta energy: -84.266
Dist. restrs. and SS energy: 18.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -1304.199788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.199788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.736305 (E_RNA)
where:
Base-Base interactions energy: -924.597
where: short stacking energy: -383.405
Base-Backbone interact. energy: -2.383
local terms energy: -386.756485
where:
bonds (distance) C4'-P energy: -79.207
bonds (distance) P-C4' energy: -73.926
flat angles C4'-P-C4' energy: -82.694
flat angles P-C4'-P energy: -54.355
tors. eta vs tors. theta energy: -96.575
Dist. restrs. and SS energy: 9.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -1235.224415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.224415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.037495 (E_RNA)
where:
Base-Base interactions energy: -874.683
where: short stacking energy: -370.936
Base-Backbone interact. energy: -0.429
local terms energy: -380.925213
where:
bonds (distance) C4'-P energy: -67.102
bonds (distance) P-C4' energy: -79.814
flat angles C4'-P-C4' energy: -92.446
flat angles P-C4'-P energy: -36.877
tors. eta vs tors. theta energy: -104.686
Dist. restrs. and SS energy: 20.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -1242.800286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.800286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.118418 (E_RNA)
where:
Base-Base interactions energy: -862.148
where: short stacking energy: -375.797
Base-Backbone interact. energy: -2.150
local terms energy: -384.820349
where:
bonds (distance) C4'-P energy: -84.543
bonds (distance) P-C4' energy: -76.183
flat angles C4'-P-C4' energy: -87.637
flat angles P-C4'-P energy: -43.036
tors. eta vs tors. theta energy: -93.423
Dist. restrs. and SS energy: 6.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -1090.475718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.475718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.963487 (E_RNA)
where:
Base-Base interactions energy: -776.232
where: short stacking energy: -311.016
Base-Backbone interact. energy: -2.937
local terms energy: -335.794486
where:
bonds (distance) C4'-P energy: -79.926
bonds (distance) P-C4' energy: -81.267
flat angles C4'-P-C4' energy: -63.517
flat angles P-C4'-P energy: -41.596
tors. eta vs tors. theta energy: -69.488
Dist. restrs. and SS energy: 24.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -1120.607009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.607009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.231015 (E_RNA)
where:
Base-Base interactions energy: -810.256
where: short stacking energy: -328.786
Base-Backbone interact. energy: -1.048
local terms energy: -326.926651
where:
bonds (distance) C4'-P energy: -77.132
bonds (distance) P-C4' energy: -56.415
flat angles C4'-P-C4' energy: -76.518
flat angles P-C4'-P energy: -45.661
tors. eta vs tors. theta energy: -71.200
Dist. restrs. and SS energy: 17.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1547.494546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.494546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.959829 (E_RNA)
where:
Base-Base interactions energy: -1041.024
where: short stacking energy: -470.677
Base-Backbone interact. energy: -2.372
local terms energy: -506.563977
where:
bonds (distance) C4'-P energy: -91.612
bonds (distance) P-C4' energy: -97.475
flat angles C4'-P-C4' energy: -113.511
flat angles P-C4'-P energy: -71.051
tors. eta vs tors. theta energy: -132.914
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1455.183125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.183125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.740069 (E_RNA)
where:
Base-Base interactions energy: -1013.788
where: short stacking energy: -428.852
Base-Backbone interact. energy: -1.513
local terms energy: -445.439088
where:
bonds (distance) C4'-P energy: -74.840
bonds (distance) P-C4' energy: -94.984
flat angles C4'-P-C4' energy: -104.354
flat angles P-C4'-P energy: -61.936
tors. eta vs tors. theta energy: -109.326
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1467.079738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.079738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.521881 (E_RNA)
where:
Base-Base interactions energy: -1007.736
where: short stacking energy: -432.568
Base-Backbone interact. energy: -0.316
local terms energy: -462.469794
where:
bonds (distance) C4'-P energy: -87.271
bonds (distance) P-C4' energy: -91.531
flat angles C4'-P-C4' energy: -105.139
flat angles P-C4'-P energy: -59.089
tors. eta vs tors. theta energy: -119.441
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1367.923985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.923985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.089425 (E_RNA)
where:
Base-Base interactions energy: -948.408
where: short stacking energy: -405.562
Base-Backbone interact. energy: -0.348
local terms energy: -430.332700
where:
bonds (distance) C4'-P energy: -83.938
bonds (distance) P-C4' energy: -84.104
flat angles C4'-P-C4' energy: -94.795
flat angles P-C4'-P energy: -59.341
tors. eta vs tors. theta energy: -108.154
Dist. restrs. and SS energy: 11.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -1404.149252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.149252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.022193 (E_RNA)
where:
Base-Base interactions energy: -984.742
where: short stacking energy: -400.308
Base-Backbone interact. energy: 5.136
local terms energy: -429.416150
where:
bonds (distance) C4'-P energy: -86.058
bonds (distance) P-C4' energy: -79.429
flat angles C4'-P-C4' energy: -101.779
flat angles P-C4'-P energy: -55.775
tors. eta vs tors. theta energy: -106.374
Dist. restrs. and SS energy: 4.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -1198.272941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.272941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.621423 (E_RNA)
where:
Base-Base interactions energy: -839.017
where: short stacking energy: -356.027
Base-Backbone interact. energy: -2.343
local terms energy: -369.261978
where:
bonds (distance) C4'-P energy: -66.059
bonds (distance) P-C4' energy: -87.004
flat angles C4'-P-C4' energy: -91.621
flat angles P-C4'-P energy: -46.150
tors. eta vs tors. theta energy: -78.428
Dist. restrs. and SS energy: 12.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -1259.866812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.866812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.839988 (E_RNA)
where:
Base-Base interactions energy: -861.032
where: short stacking energy: -342.604
Base-Backbone interact. energy: -1.112
local terms energy: -403.696453
where:
bonds (distance) C4'-P energy: -93.017
bonds (distance) P-C4' energy: -78.975
flat angles C4'-P-C4' energy: -84.785
flat angles P-C4'-P energy: -59.096
tors. eta vs tors. theta energy: -87.823
Dist. restrs. and SS energy: 5.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -1182.293897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.293897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.166790 (E_RNA)
where:
Base-Base interactions energy: -824.453
where: short stacking energy: -348.336
Base-Backbone interact. energy: -0.829
local terms energy: -374.885063
where:
bonds (distance) C4'-P energy: -71.047
bonds (distance) P-C4' energy: -80.440
flat angles C4'-P-C4' energy: -71.038
flat angles P-C4'-P energy: -59.259
tors. eta vs tors. theta energy: -93.102
Dist. restrs. and SS energy: 17.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -1255.089973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.089973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.636398 (E_RNA)
where:
Base-Base interactions energy: -877.168
where: short stacking energy: -381.073
Base-Backbone interact. energy: -1.918
local terms energy: -384.550237
where:
bonds (distance) C4'-P energy: -67.263
bonds (distance) P-C4' energy: -83.925
flat angles C4'-P-C4' energy: -74.490
flat angles P-C4'-P energy: -54.452
tors. eta vs tors. theta energy: -104.420
Dist. restrs. and SS energy: 8.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -1077.105294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.105294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.742401 (E_RNA)
where:
Base-Base interactions energy: -788.717
where: short stacking energy: -300.408
Base-Backbone interact. energy: -0.408
local terms energy: -328.617122
where:
bonds (distance) C4'-P energy: -66.895
bonds (distance) P-C4' energy: -64.825
flat angles C4'-P-C4' energy: -64.784
flat angles P-C4'-P energy: -57.253
tors. eta vs tors. theta energy: -74.860
Dist. restrs. and SS energy: 40.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1550.771461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.771461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.691624 (E_RNA)
where:
Base-Base interactions energy: -1070.550
where: short stacking energy: -462.719
Base-Backbone interact. energy: 1.521
local terms energy: -483.662415
where:
bonds (distance) C4'-P energy: -94.715
bonds (distance) P-C4' energy: -81.270
flat angles C4'-P-C4' energy: -99.044
flat angles P-C4'-P energy: -74.322
tors. eta vs tors. theta energy: -134.312
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1501.796154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.796154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.407019 (E_RNA)
where:
Base-Base interactions energy: -1015.328
where: short stacking energy: -423.670
Base-Backbone interact. energy: -2.363
local terms energy: -489.716547
where:
bonds (distance) C4'-P energy: -88.232
bonds (distance) P-C4' energy: -100.264
flat angles C4'-P-C4' energy: -107.162
flat angles P-C4'-P energy: -67.070
tors. eta vs tors. theta energy: -126.989
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1427.777904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.777904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.040024 (E_RNA)
where:
Base-Base interactions energy: -1013.281
where: short stacking energy: -425.763
Base-Backbone interact. energy: -1.375
local terms energy: -419.383607
where:
bonds (distance) C4'-P energy: -83.315
bonds (distance) P-C4' energy: -75.295
flat angles C4'-P-C4' energy: -81.444
flat angles P-C4'-P energy: -61.416
tors. eta vs tors. theta energy: -117.914
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1450.105017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.105017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.300518 (E_RNA)
where:
Base-Base interactions energy: -1027.472
where: short stacking energy: -412.708
Base-Backbone interact. energy: -0.341
local terms energy: -428.487754
where:
bonds (distance) C4'-P energy: -81.808
bonds (distance) P-C4' energy: -76.956
flat angles C4'-P-C4' energy: -100.245
flat angles P-C4'-P energy: -60.790
tors. eta vs tors. theta energy: -108.690
Dist. restrs. and SS energy: 6.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1332.784534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.784534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.990599 (E_RNA)
where:
Base-Base interactions energy: -933.861
where: short stacking energy: -412.258
Base-Backbone interact. energy: 6.584
local terms energy: -416.713249
where:
bonds (distance) C4'-P energy: -66.676
bonds (distance) P-C4' energy: -76.738
flat angles C4'-P-C4' energy: -92.238
flat angles P-C4'-P energy: -65.907
tors. eta vs tors. theta energy: -115.154
Dist. restrs. and SS energy: 11.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -1193.395854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.395854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.419814 (E_RNA)
where:
Base-Base interactions energy: -844.895
where: short stacking energy: -386.391
Base-Backbone interact. energy: 0.593
local terms energy: -367.117715
where:
bonds (distance) C4'-P energy: -58.541
bonds (distance) P-C4' energy: -73.491
flat angles C4'-P-C4' energy: -91.405
flat angles P-C4'-P energy: -43.071
tors. eta vs tors. theta energy: -100.610
Dist. restrs. and SS energy: 18.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -1234.407026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.407026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.428981 (E_RNA)
where:
Base-Base interactions energy: -866.335
where: short stacking energy: -360.999
Base-Backbone interact. energy: -1.568
local terms energy: -373.526465
where:
bonds (distance) C4'-P energy: -69.608
bonds (distance) P-C4' energy: -81.066
flat angles C4'-P-C4' energy: -77.619
flat angles P-C4'-P energy: -56.790
tors. eta vs tors. theta energy: -88.444
Dist. restrs. and SS energy: 7.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -1294.662513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.662513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.219748 (E_RNA)
where:
Base-Base interactions energy: -902.150
where: short stacking energy: -379.114
Base-Backbone interact. energy: -0.237
local terms energy: -396.832885
where:
bonds (distance) C4'-P energy: -72.328
bonds (distance) P-C4' energy: -91.057
flat angles C4'-P-C4' energy: -91.416
flat angles P-C4'-P energy: -48.629
tors. eta vs tors. theta energy: -93.403
Dist. restrs. and SS energy: 4.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -1145.459151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.459151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.989375 (E_RNA)
where:
Base-Base interactions energy: -819.618
where: short stacking energy: -353.926
Base-Backbone interact. energy: -2.441
local terms energy: -352.930598
where:
bonds (distance) C4'-P energy: -66.034
bonds (distance) P-C4' energy: -64.160
flat angles C4'-P-C4' energy: -78.465
flat angles P-C4'-P energy: -50.567
tors. eta vs tors. theta energy: -93.705
Dist. restrs. and SS energy: 29.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -1021.246471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.246471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.907140 (E_RNA)
where:
Base-Base interactions energy: -728.018
where: short stacking energy: -291.129
Base-Backbone interact. energy: 4.649
local terms energy: -324.538430
where:
bonds (distance) C4'-P energy: -59.796
bonds (distance) P-C4' energy: -83.836
flat angles C4'-P-C4' energy: -78.948
flat angles P-C4'-P energy: -34.202
tors. eta vs tors. theta energy: -67.756
Dist. restrs. and SS energy: 26.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1564.668922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.668922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.562204 (E_RNA)
where:
Base-Base interactions energy: -1078.114
where: short stacking energy: -466.994
Base-Backbone interact. energy: -1.710
local terms energy: -485.738040
where:
bonds (distance) C4'-P energy: -82.868
bonds (distance) P-C4' energy: -98.809
flat angles C4'-P-C4' energy: -111.295
flat angles P-C4'-P energy: -65.451
tors. eta vs tors. theta energy: -127.315
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1529.572789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.572789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.731685 (E_RNA)
where:
Base-Base interactions energy: -1068.264
where: short stacking energy: -423.218
Base-Backbone interact. energy: -3.077
local terms energy: -464.390543
where:
bonds (distance) C4'-P energy: -92.741
bonds (distance) P-C4' energy: -89.291
flat angles C4'-P-C4' energy: -101.413
flat angles P-C4'-P energy: -60.801
tors. eta vs tors. theta energy: -120.144
Dist. restrs. and SS energy: 6.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1492.683794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.082246 (E_RNA)
where:
Base-Base interactions energy: -1035.539
where: short stacking energy: -428.458
Base-Backbone interact. energy: -2.748
local terms energy: -457.794929
where:
bonds (distance) C4'-P energy: -96.621
bonds (distance) P-C4' energy: -81.293
flat angles C4'-P-C4' energy: -95.716
flat angles P-C4'-P energy: -63.381
tors. eta vs tors. theta energy: -120.783
Dist. restrs. and SS energy: 3.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1411.476320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.476320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.926477 (E_RNA)
where:
Base-Base interactions energy: -974.600
where: short stacking energy: -439.269
Base-Backbone interact. energy: -1.012
local terms energy: -441.314478
where:
bonds (distance) C4'-P energy: -83.008
bonds (distance) P-C4' energy: -83.584
flat angles C4'-P-C4' energy: -97.592
flat angles P-C4'-P energy: -58.850
tors. eta vs tors. theta energy: -118.280
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1317.470822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.470822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.355038 (E_RNA)
where:
Base-Base interactions energy: -910.528
where: short stacking energy: -401.592
Base-Backbone interact. energy: 1.026
local terms energy: -424.852922
where:
bonds (distance) C4'-P energy: -83.157
bonds (distance) P-C4' energy: -78.587
flat angles C4'-P-C4' energy: -95.514
flat angles P-C4'-P energy: -55.069
tors. eta vs tors. theta energy: -112.526
Dist. restrs. and SS energy: 16.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1210.726387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.726387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.281220 (E_RNA)
where:
Base-Base interactions energy: -833.888
where: short stacking energy: -343.557
Base-Backbone interact. energy: -1.025
local terms energy: -395.367707
where:
bonds (distance) C4'-P energy: -95.831
bonds (distance) P-C4' energy: -78.810
flat angles C4'-P-C4' energy: -88.832
flat angles P-C4'-P energy: -42.265
tors. eta vs tors. theta energy: -89.630
Dist. restrs. and SS energy: 19.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -1222.793703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.793703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.149083 (E_RNA)
where:
Base-Base interactions energy: -828.675
where: short stacking energy: -334.511
Base-Backbone interact. energy: -1.137
local terms energy: -398.337490
where:
bonds (distance) C4'-P energy: -71.534
bonds (distance) P-C4' energy: -84.022
flat angles C4'-P-C4' energy: -90.412
flat angles P-C4'-P energy: -63.848
tors. eta vs tors. theta energy: -88.521
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -1304.591758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.591758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.211453 (E_RNA)
where:
Base-Base interactions energy: -945.202
where: short stacking energy: -360.688
Base-Backbone interact. energy: -3.007
local terms energy: -359.002192
where:
bonds (distance) C4'-P energy: -74.856
bonds (distance) P-C4' energy: -75.396
flat angles C4'-P-C4' energy: -84.544
flat angles P-C4'-P energy: -38.497
tors. eta vs tors. theta energy: -85.709
Dist. restrs. and SS energy: 2.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -1133.836578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.836578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.338504 (E_RNA)
where:
Base-Base interactions energy: -767.324
where: short stacking energy: -315.679
Base-Backbone interact. energy: 0.411
local terms energy: -396.426191
where:
bonds (distance) C4'-P energy: -75.230
bonds (distance) P-C4' energy: -80.103
flat angles C4'-P-C4' energy: -83.905
flat angles P-C4'-P energy: -64.169
tors. eta vs tors. theta energy: -93.020
Dist. restrs. and SS energy: 29.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -957.993870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.993870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.678670 (E_RNA)
where:
Base-Base interactions energy: -671.833
where: short stacking energy: -258.485
Base-Backbone interact. energy: -4.865
local terms energy: -301.980473
where:
bonds (distance) C4'-P energy: -63.145
bonds (distance) P-C4' energy: -73.738
flat angles C4'-P-C4' energy: -74.254
flat angles P-C4'-P energy: -54.283
tors. eta vs tors. theta energy: -36.560
Dist. restrs. and SS energy: 20.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1575.265530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.265530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.561342 (E_RNA)
where:
Base-Base interactions energy: -1082.707
where: short stacking energy: -461.193
Base-Backbone interact. energy: 0.392
local terms energy: -496.245638
where:
bonds (distance) C4'-P energy: -94.218
bonds (distance) P-C4' energy: -106.573
flat angles C4'-P-C4' energy: -101.255
flat angles P-C4'-P energy: -62.921
tors. eta vs tors. theta energy: -131.278
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1579.604443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.604443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.095705 (E_RNA)
where:
Base-Base interactions energy: -1110.428
where: short stacking energy: -453.856
Base-Backbone interact. energy: -2.904
local terms energy: -469.763726
where:
bonds (distance) C4'-P energy: -85.426
bonds (distance) P-C4' energy: -82.079
flat angles C4'-P-C4' energy: -105.274
flat angles P-C4'-P energy: -67.333
tors. eta vs tors. theta energy: -129.651
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1491.378812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.378812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.769440 (E_RNA)
where:
Base-Base interactions energy: -1046.870
where: short stacking energy: -439.073
Base-Backbone interact. energy: 0.842
local terms energy: -447.740572
where:
bonds (distance) C4'-P energy: -93.167
bonds (distance) P-C4' energy: -80.903
flat angles C4'-P-C4' energy: -101.999
flat angles P-C4'-P energy: -58.143
tors. eta vs tors. theta energy: -113.529
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1341.599894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.599894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.993391 (E_RNA)
where:
Base-Base interactions energy: -919.855
where: short stacking energy: -409.264
Base-Backbone interact. energy: -4.876
local terms energy: -431.262390
where:
bonds (distance) C4'-P energy: -77.111
bonds (distance) P-C4' energy: -90.621
flat angles C4'-P-C4' energy: -90.743
flat angles P-C4'-P energy: -64.675
tors. eta vs tors. theta energy: -108.112
Dist. restrs. and SS energy: 14.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -1386.703294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.703294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.885135 (E_RNA)
where:
Base-Base interactions energy: -967.486
where: short stacking energy: -414.055
Base-Backbone interact. energy: 2.697
local terms energy: -426.096544
where:
bonds (distance) C4'-P energy: -78.657
bonds (distance) P-C4' energy: -80.165
flat angles C4'-P-C4' energy: -91.863
flat angles P-C4'-P energy: -61.265
tors. eta vs tors. theta energy: -114.146
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1274.342701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.716852 (E_RNA)
where:
Base-Base interactions energy: -896.361
where: short stacking energy: -373.712
Base-Backbone interact. energy: -1.966
local terms energy: -385.389999
where:
bonds (distance) C4'-P energy: -87.254
bonds (distance) P-C4' energy: -61.750
flat angles C4'-P-C4' energy: -77.407
flat angles P-C4'-P energy: -64.700
tors. eta vs tors. theta energy: -94.279
Dist. restrs. and SS energy: 9.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -1143.835917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.835917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.015197 (E_RNA)
where:
Base-Base interactions energy: -788.426
where: short stacking energy: -324.538
Base-Backbone interact. energy: -1.819
local terms energy: -373.769765
where:
bonds (distance) C4'-P energy: -85.046
bonds (distance) P-C4' energy: -85.463
flat angles C4'-P-C4' energy: -72.155
flat angles P-C4'-P energy: -50.920
tors. eta vs tors. theta energy: -80.186
Dist. restrs. and SS energy: 20.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -1249.269156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.269156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.872299 (E_RNA)
where:
Base-Base interactions energy: -875.898
where: short stacking energy: -358.749
Base-Backbone interact. energy: 2.632
local terms energy: -381.606290
where:
bonds (distance) C4'-P energy: -66.544
bonds (distance) P-C4' energy: -82.835
flat angles C4'-P-C4' energy: -93.654
flat angles P-C4'-P energy: -52.673
tors. eta vs tors. theta energy: -85.899
Dist. restrs. and SS energy: 5.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -1130.106512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.106512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.709104 (E_RNA)
where:
Base-Base interactions energy: -790.031
where: short stacking energy: -318.946
Base-Backbone interact. energy: -1.168
local terms energy: -359.510922
where:
bonds (distance) C4'-P energy: -76.776
bonds (distance) P-C4' energy: -79.765
flat angles C4'-P-C4' energy: -88.880
flat angles P-C4'-P energy: -31.160
tors. eta vs tors. theta energy: -82.930
Dist. restrs. and SS energy: 20.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -1056.201074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.201074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.526263 (E_RNA)
where:
Base-Base interactions energy: -745.140
where: short stacking energy: -306.487
Base-Backbone interact. energy: 2.540
local terms energy: -334.926223
where:
bonds (distance) C4'-P energy: -68.008
bonds (distance) P-C4' energy: -60.354
flat angles C4'-P-C4' energy: -81.800
flat angles P-C4'-P energy: -45.242
tors. eta vs tors. theta energy: -79.522
Dist. restrs. and SS energy: 21.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1606.112107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.112107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.578183 (E_RNA)
where:
Base-Base interactions energy: -1111.432
where: short stacking energy: -465.885
Base-Backbone interact. energy: -2.723
local terms energy: -494.423119
where:
bonds (distance) C4'-P energy: -93.057
bonds (distance) P-C4' energy: -98.497
flat angles C4'-P-C4' energy: -96.922
flat angles P-C4'-P energy: -66.744
tors. eta vs tors. theta energy: -139.203
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1579.874471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.874471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.166073 (E_RNA)
where:
Base-Base interactions energy: -1094.232
where: short stacking energy: -451.780
Base-Backbone interact. energy: -3.410
local terms energy: -485.524015
where:
bonds (distance) C4'-P energy: -91.505
bonds (distance) P-C4' energy: -98.231
flat angles C4'-P-C4' energy: -104.067
flat angles P-C4'-P energy: -63.220
tors. eta vs tors. theta energy: -128.500
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1546.109240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.109240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.080242 (E_RNA)
where:
Base-Base interactions energy: -1079.908
where: short stacking energy: -482.656
Base-Backbone interact. energy: -0.105
local terms energy: -471.067185
where:
bonds (distance) C4'-P energy: -85.759
bonds (distance) P-C4' energy: -87.488
flat angles C4'-P-C4' energy: -101.375
flat angles P-C4'-P energy: -67.324
tors. eta vs tors. theta energy: -129.122
Dist. restrs. and SS energy: 4.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1356.264270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.264270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.408096 (E_RNA)
where:
Base-Base interactions energy: -957.012
where: short stacking energy: -435.152
Base-Backbone interact. energy: -1.198
local terms energy: -414.197733
where:
bonds (distance) C4'-P energy: -81.990
bonds (distance) P-C4' energy: -76.118
flat angles C4'-P-C4' energy: -94.289
flat angles P-C4'-P energy: -55.717
tors. eta vs tors. theta energy: -106.084
Dist. restrs. and SS energy: 16.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1352.251072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.251072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.473207 (E_RNA)
where:
Base-Base interactions energy: -936.668
where: short stacking energy: -381.449
Base-Backbone interact. energy: -4.326
local terms energy: -419.479571
where:
bonds (distance) C4'-P energy: -80.323
bonds (distance) P-C4' energy: -86.942
flat angles C4'-P-C4' energy: -85.783
flat angles P-C4'-P energy: -54.796
tors. eta vs tors. theta energy: -111.636
Dist. restrs. and SS energy: 8.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -1324.174249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.174249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.296074 (E_RNA)
where:
Base-Base interactions energy: -931.829
where: short stacking energy: -381.590
Base-Backbone interact. energy: 1.920
local terms energy: -401.387292
where:
bonds (distance) C4'-P energy: -73.178
bonds (distance) P-C4' energy: -82.043
flat angles C4'-P-C4' energy: -92.447
flat angles P-C4'-P energy: -57.593
tors. eta vs tors. theta energy: -96.126
Dist. restrs. and SS energy: 7.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -1293.422977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.422977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.631431 (E_RNA)
where:
Base-Base interactions energy: -907.671
where: short stacking energy: -383.323
Base-Backbone interact. energy: -1.890
local terms energy: -392.070562
where:
bonds (distance) C4'-P energy: -71.149
bonds (distance) P-C4' energy: -81.447
flat angles C4'-P-C4' energy: -94.209
flat angles P-C4'-P energy: -42.835
tors. eta vs tors. theta energy: -102.430
Dist. restrs. and SS energy: 8.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -1112.504563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.504563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.959573 (E_RNA)
where:
Base-Base interactions energy: -768.953
where: short stacking energy: -335.426
Base-Backbone interact. energy: -2.981
local terms energy: -365.025228
where:
bonds (distance) C4'-P energy: -66.547
bonds (distance) P-C4' energy: -80.719
flat angles C4'-P-C4' energy: -98.666
flat angles P-C4'-P energy: -40.310
tors. eta vs tors. theta energy: -78.783
Dist. restrs. and SS energy: 24.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -1084.192940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.192940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.443719 (E_RNA)
where:
Base-Base interactions energy: -803.541
where: short stacking energy: -339.308
Base-Backbone interact. energy: 0.492
local terms energy: -316.394576
where:
bonds (distance) C4'-P energy: -66.589
bonds (distance) P-C4' energy: -61.171
flat angles C4'-P-C4' energy: -77.728
flat angles P-C4'-P energy: -33.917
tors. eta vs tors. theta energy: -76.990
Dist. restrs. and SS energy: 35.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -1054.966708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.966708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.547986 (E_RNA)
where:
Base-Base interactions energy: -733.235
where: short stacking energy: -293.088
Base-Backbone interact. energy: -1.269
local terms energy: -350.044670
where:
bonds (distance) C4'-P energy: -64.218
bonds (distance) P-C4' energy: -81.699
flat angles C4'-P-C4' energy: -82.542
flat angles P-C4'-P energy: -47.517
tors. eta vs tors. theta energy: -74.069
Dist. restrs. and SS energy: 29.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1613.439728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.439728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.246520 (E_RNA)
where:
Base-Base interactions energy: -1116.724
where: short stacking energy: -491.070
Base-Backbone interact. energy: -1.805
local terms energy: -497.717775
where:
bonds (distance) C4'-P energy: -97.479
bonds (distance) P-C4' energy: -94.095
flat angles C4'-P-C4' energy: -98.623
flat angles P-C4'-P energy: -68.199
tors. eta vs tors. theta energy: -139.322
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1585.158311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.158311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.702119 (E_RNA)
where:
Base-Base interactions energy: -1096.134
where: short stacking energy: -462.222
Base-Backbone interact. energy: 1.458
local terms energy: -494.025964
where:
bonds (distance) C4'-P energy: -92.021
bonds (distance) P-C4' energy: -88.456
flat angles C4'-P-C4' energy: -104.900
flat angles P-C4'-P energy: -69.578
tors. eta vs tors. theta energy: -139.071
Dist. restrs. and SS energy: 3.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1568.873950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.873950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.148864 (E_RNA)
where:
Base-Base interactions energy: -1104.982
where: short stacking energy: -474.082
Base-Backbone interact. energy: -1.437
local terms energy: -465.729906
where:
bonds (distance) C4'-P energy: -89.301
bonds (distance) P-C4' energy: -86.655
flat angles C4'-P-C4' energy: -99.288
flat angles P-C4'-P energy: -63.054
tors. eta vs tors. theta energy: -127.432
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1375.735906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.735906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.229152 (E_RNA)
where:
Base-Base interactions energy: -1005.802
where: short stacking energy: -426.914
Base-Backbone interact. energy: 8.433
local terms energy: -386.860382
where:
bonds (distance) C4'-P energy: -72.097
bonds (distance) P-C4' energy: -68.159
flat angles C4'-P-C4' energy: -84.388
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -114.616
Dist. restrs. and SS energy: 8.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1386.316420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.316420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.843761 (E_RNA)
where:
Base-Base interactions energy: -965.814
where: short stacking energy: -431.388
Base-Backbone interact. energy: -1.193
local terms energy: -420.837191
where:
bonds (distance) C4'-P energy: -74.169
bonds (distance) P-C4' energy: -89.680
flat angles C4'-P-C4' energy: -94.205
flat angles P-C4'-P energy: -53.284
tors. eta vs tors. theta energy: -109.498
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -1345.280908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.280908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.703935 (E_RNA)
where:
Base-Base interactions energy: -951.451
where: short stacking energy: -388.532
Base-Backbone interact. energy: 0.364
local terms energy: -397.616650
where:
bonds (distance) C4'-P energy: -80.584
bonds (distance) P-C4' energy: -79.334
flat angles C4'-P-C4' energy: -90.486
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -96.192
Dist. restrs. and SS energy: 3.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -1261.580112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.580112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.565456 (E_RNA)
where:
Base-Base interactions energy: -873.008
where: short stacking energy: -369.586
Base-Backbone interact. energy: -1.300
local terms energy: -394.256900
where:
bonds (distance) C4'-P energy: -72.715
bonds (distance) P-C4' energy: -90.398
flat angles C4'-P-C4' energy: -81.771
flat angles P-C4'-P energy: -51.923
tors. eta vs tors. theta energy: -97.451
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -1158.101877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.101877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.288226 (E_RNA)
where:
Base-Base interactions energy: -805.928
where: short stacking energy: -340.067
Base-Backbone interact. energy: 1.073
local terms energy: -367.433420
where:
bonds (distance) C4'-P energy: -68.235
bonds (distance) P-C4' energy: -76.291
flat angles C4'-P-C4' energy: -75.324
flat angles P-C4'-P energy: -50.269
tors. eta vs tors. theta energy: -97.314
Dist. restrs. and SS energy: 14.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -1142.230697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.230697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.988455 (E_RNA)
where:
Base-Base interactions energy: -818.572
where: short stacking energy: -346.980
Base-Backbone interact. energy: 0.389
local terms energy: -358.805161
where:
bonds (distance) C4'-P energy: -71.060
bonds (distance) P-C4' energy: -94.070
flat angles C4'-P-C4' energy: -77.387
flat angles P-C4'-P energy: -45.096
tors. eta vs tors. theta energy: -71.192
Dist. restrs. and SS energy: 34.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -1087.433256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.433256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.796857 (E_RNA)
where:
Base-Base interactions energy: -742.743
where: short stacking energy: -319.486
Base-Backbone interact. energy: -0.288
local terms energy: -356.765960
where:
bonds (distance) C4'-P energy: -66.419
bonds (distance) P-C4' energy: -76.278
flat angles C4'-P-C4' energy: -75.754
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -88.361
Dist. restrs. and SS energy: 12.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1601.214317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.214317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.245500 (E_RNA)
where:
Base-Base interactions energy: -1118.149
where: short stacking energy: -472.182
Base-Backbone interact. energy: 1.931
local terms energy: -488.026777
where:
bonds (distance) C4'-P energy: -90.462
bonds (distance) P-C4' energy: -86.976
flat angles C4'-P-C4' energy: -101.716
flat angles P-C4'-P energy: -77.815
tors. eta vs tors. theta energy: -131.058
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1535.441719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.441719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.487206 (E_RNA)
where:
Base-Base interactions energy: -1078.016
where: short stacking energy: -458.524
Base-Backbone interact. energy: -2.371
local terms energy: -459.100758
where:
bonds (distance) C4'-P energy: -84.183
bonds (distance) P-C4' energy: -88.777
flat angles C4'-P-C4' energy: -96.538
flat angles P-C4'-P energy: -60.370
tors. eta vs tors. theta energy: -129.232
Dist. restrs. and SS energy: 4.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1568.209380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.209380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.679068 (E_RNA)
where:
Base-Base interactions energy: -1095.700
where: short stacking energy: -463.247
Base-Backbone interact. energy: 5.422
local terms energy: -481.401019
where:
bonds (distance) C4'-P energy: -78.142
bonds (distance) P-C4' energy: -93.849
flat angles C4'-P-C4' energy: -104.283
flat angles P-C4'-P energy: -65.303
tors. eta vs tors. theta energy: -139.824
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1419.793607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.793607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.217444 (E_RNA)
where:
Base-Base interactions energy: -995.658
where: short stacking energy: -422.805
Base-Backbone interact. energy: 0.984
local terms energy: -432.543266
where:
bonds (distance) C4'-P energy: -79.799
bonds (distance) P-C4' energy: -77.091
flat angles C4'-P-C4' energy: -94.095
flat angles P-C4'-P energy: -73.550
tors. eta vs tors. theta energy: -108.008
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1413.765307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.765307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.432433 (E_RNA)
where:
Base-Base interactions energy: -999.390
where: short stacking energy: -443.653
Base-Backbone interact. energy: 1.105
local terms energy: -420.147865
where:
bonds (distance) C4'-P energy: -74.758
bonds (distance) P-C4' energy: -83.235
flat angles C4'-P-C4' energy: -91.284
flat angles P-C4'-P energy: -55.522
tors. eta vs tors. theta energy: -115.348
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -1340.309051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.309051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.186113 (E_RNA)
where:
Base-Base interactions energy: -937.980
where: short stacking energy: -385.374
Base-Backbone interact. energy: -1.158
local terms energy: -404.048823
where:
bonds (distance) C4'-P energy: -70.266
bonds (distance) P-C4' energy: -78.126
flat angles C4'-P-C4' energy: -98.098
flat angles P-C4'-P energy: -64.923
tors. eta vs tors. theta energy: -92.636
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -1299.577913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.851189 (E_RNA)
where:
Base-Base interactions energy: -929.279
where: short stacking energy: -392.523
Base-Backbone interact. energy: 0.682
local terms energy: -381.254013
where:
bonds (distance) C4'-P energy: -65.054
bonds (distance) P-C4' energy: -71.852
flat angles C4'-P-C4' energy: -93.980
flat angles P-C4'-P energy: -49.639
tors. eta vs tors. theta energy: -100.729
Dist. restrs. and SS energy: 10.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -1131.025683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.025683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.962731 (E_RNA)
where:
Base-Base interactions energy: -783.663
where: short stacking energy: -333.125
Base-Backbone interact. energy: -0.580
local terms energy: -360.720309
where:
bonds (distance) C4'-P energy: -81.266
bonds (distance) P-C4' energy: -68.179
flat angles C4'-P-C4' energy: -83.201
flat angles P-C4'-P energy: -35.458
tors. eta vs tors. theta energy: -92.616
Dist. restrs. and SS energy: 13.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -1128.230079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.898248 (E_RNA)
where:
Base-Base interactions energy: -819.936
where: short stacking energy: -363.537
Base-Backbone interact. energy: -2.348
local terms energy: -349.614120
where:
bonds (distance) C4'-P energy: -76.261
bonds (distance) P-C4' energy: -73.177
flat angles C4'-P-C4' energy: -73.120
flat angles P-C4'-P energy: -38.438
tors. eta vs tors. theta energy: -88.618
Dist. restrs. and SS energy: 43.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -1120.830588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.995249 (E_RNA)
where:
Base-Base interactions energy: -795.102
where: short stacking energy: -334.292
Base-Backbone interact. energy: -1.630
local terms energy: -340.263015
where:
bonds (distance) C4'-P energy: -69.420
bonds (distance) P-C4' energy: -56.677
flat angles C4'-P-C4' energy: -78.259
flat angles P-C4'-P energy: -55.097
tors. eta vs tors. theta energy: -80.810
Dist. restrs. and SS energy: 16.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1627.010467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.111977 (E_RNA)
where:
Base-Base interactions energy: -1150.856
where: short stacking energy: -486.930
Base-Backbone interact. energy: -3.676
local terms energy: -474.580359
where:
bonds (distance) C4'-P energy: -91.380
bonds (distance) P-C4' energy: -87.767
flat angles C4'-P-C4' energy: -97.269
flat angles P-C4'-P energy: -61.140
tors. eta vs tors. theta energy: -137.024
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1583.623058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.437024 (E_RNA)
where:
Base-Base interactions energy: -1124.954
where: short stacking energy: -452.248
Base-Backbone interact. energy: -1.019
local terms energy: -461.463372
where:
bonds (distance) C4'-P energy: -75.765
bonds (distance) P-C4' energy: -86.343
flat angles C4'-P-C4' energy: -105.669
flat angles P-C4'-P energy: -59.042
tors. eta vs tors. theta energy: -134.645
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1507.613935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.069616 (E_RNA)
where:
Base-Base interactions energy: -1060.425
where: short stacking energy: -433.805
Base-Backbone interact. energy: 1.349
local terms energy: -450.992655
where:
bonds (distance) C4'-P energy: -85.591
bonds (distance) P-C4' energy: -88.650
flat angles C4'-P-C4' energy: -98.947
flat angles P-C4'-P energy: -61.421
tors. eta vs tors. theta energy: -116.383
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1447.085556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.085556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.540151 (E_RNA)
where:
Base-Base interactions energy: -1005.526
where: short stacking energy: -413.174
Base-Backbone interact. energy: -3.533
local terms energy: -439.480639
where:
bonds (distance) C4'-P energy: -89.024
bonds (distance) P-C4' energy: -99.757
flat angles C4'-P-C4' energy: -87.175
flat angles P-C4'-P energy: -62.646
tors. eta vs tors. theta energy: -100.878
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -1362.961689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.961689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.087049 (E_RNA)
where:
Base-Base interactions energy: -965.528
where: short stacking energy: -390.665
Base-Backbone interact. energy: -1.675
local terms energy: -402.883526
where:
bonds (distance) C4'-P energy: -75.539
bonds (distance) P-C4' energy: -68.883
flat angles C4'-P-C4' energy: -98.025
flat angles P-C4'-P energy: -51.949
tors. eta vs tors. theta energy: -108.487
Dist. restrs. and SS energy: 7.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -1366.818094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.818094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.550255 (E_RNA)
where:
Base-Base interactions energy: -961.874
where: short stacking energy: -399.726
Base-Backbone interact. energy: 0.113
local terms energy: -407.788375
where:
bonds (distance) C4'-P energy: -74.672
bonds (distance) P-C4' energy: -86.638
flat angles C4'-P-C4' energy: -89.096
flat angles P-C4'-P energy: -53.682
tors. eta vs tors. theta energy: -103.700
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -1275.999717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.999717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.983003 (E_RNA)
where:
Base-Base interactions energy: -877.432
where: short stacking energy: -372.640
Base-Backbone interact. energy: -0.208
local terms energy: -409.342656
where:
bonds (distance) C4'-P energy: -80.293
bonds (distance) P-C4' energy: -84.358
flat angles C4'-P-C4' energy: -92.103
flat angles P-C4'-P energy: -53.492
tors. eta vs tors. theta energy: -99.097
Dist. restrs. and SS energy: 10.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -1192.443388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.443388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.315516 (E_RNA)
where:
Base-Base interactions energy: -835.853
where: short stacking energy: -357.327
Base-Backbone interact. energy: -2.924
local terms energy: -381.538600
where:
bonds (distance) C4'-P energy: -66.532
bonds (distance) P-C4' energy: -80.691
flat angles C4'-P-C4' energy: -83.053
flat angles P-C4'-P energy: -58.711
tors. eta vs tors. theta energy: -92.551
Dist. restrs. and SS energy: 27.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -1102.900928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.900928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.147406 (E_RNA)
where:
Base-Base interactions energy: -763.595
where: short stacking energy: -320.902
Base-Backbone interact. energy: -0.142
local terms energy: -354.409651
where:
bonds (distance) C4'-P energy: -66.459
bonds (distance) P-C4' energy: -69.617
flat angles C4'-P-C4' energy: -81.284
flat angles P-C4'-P energy: -56.629
tors. eta vs tors. theta energy: -80.421
Dist. restrs. and SS energy: 15.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -1110.344730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.344730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.137993 (E_RNA)
where:
Base-Base interactions energy: -797.177
where: short stacking energy: -343.760
Base-Backbone interact. energy: 3.114
local terms energy: -333.075523
where:
bonds (distance) C4'-P energy: -66.707
bonds (distance) P-C4' energy: -77.766
flat angles C4'-P-C4' energy: -73.695
flat angles P-C4'-P energy: -33.706
tors. eta vs tors. theta energy: -81.201
Dist. restrs. and SS energy: 16.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1642.713755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.713755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.162241 (E_RNA)
where:
Base-Base interactions energy: -1160.432
where: short stacking energy: -488.599
Base-Backbone interact. energy: -2.858
local terms energy: -481.872197
where:
bonds (distance) C4'-P energy: -96.270
bonds (distance) P-C4' energy: -86.642
flat angles C4'-P-C4' energy: -98.831
flat angles P-C4'-P energy: -62.791
tors. eta vs tors. theta energy: -137.338
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1590.686261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.686261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.760052 (E_RNA)
where:
Base-Base interactions energy: -1134.492
where: short stacking energy: -475.360
Base-Backbone interact. energy: -4.364
local terms energy: -454.904222
where:
bonds (distance) C4'-P energy: -76.428
bonds (distance) P-C4' energy: -89.209
flat angles C4'-P-C4' energy: -102.069
flat angles P-C4'-P energy: -61.968
tors. eta vs tors. theta energy: -125.231
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1511.649166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.649166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.501710 (E_RNA)
where:
Base-Base interactions energy: -1075.311
where: short stacking energy: -458.406
Base-Backbone interact. energy: -2.638
local terms energy: -437.552432
where:
bonds (distance) C4'-P energy: -75.097
bonds (distance) P-C4' energy: -92.696
flat angles C4'-P-C4' energy: -103.638
flat angles P-C4'-P energy: -41.298
tors. eta vs tors. theta energy: -124.824
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1462.574150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.574150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.878021 (E_RNA)
where:
Base-Base interactions energy: -991.630
where: short stacking energy: -428.853
Base-Backbone interact. energy: -2.001
local terms energy: -471.247271
where:
bonds (distance) C4'-P energy: -89.834
bonds (distance) P-C4' energy: -94.584
flat angles C4'-P-C4' energy: -95.498
flat angles P-C4'-P energy: -72.352
tors. eta vs tors. theta energy: -118.979
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -1438.304949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.304949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.728290 (E_RNA)
where:
Base-Base interactions energy: -1019.038
where: short stacking energy: -438.374
Base-Backbone interact. energy: -0.688
local terms energy: -422.002132
where:
bonds (distance) C4'-P energy: -78.064
bonds (distance) P-C4' energy: -79.519
flat angles C4'-P-C4' energy: -97.894
flat angles P-C4'-P energy: -53.577
tors. eta vs tors. theta energy: -112.949
Dist. restrs. and SS energy: 3.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -1296.101352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.101352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.967303 (E_RNA)
where:
Base-Base interactions energy: -916.342
where: short stacking energy: -372.433
Base-Backbone interact. energy: 12.897
local terms energy: -400.522714
where:
bonds (distance) C4'-P energy: -71.465
bonds (distance) P-C4' energy: -93.783
flat angles C4'-P-C4' energy: -91.248
flat angles P-C4'-P energy: -44.232
tors. eta vs tors. theta energy: -99.795
Dist. restrs. and SS energy: 7.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -1283.477766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.477766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.918254 (E_RNA)
where:
Base-Base interactions energy: -882.439
where: short stacking energy: -380.327
Base-Backbone interact. energy: 0.853
local terms energy: -409.332278
where:
bonds (distance) C4'-P energy: -82.465
bonds (distance) P-C4' energy: -83.182
flat angles C4'-P-C4' energy: -91.011
flat angles P-C4'-P energy: -47.043
tors. eta vs tors. theta energy: -105.631
Dist. restrs. and SS energy: 7.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -1196.459465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.459465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.825103 (E_RNA)
where:
Base-Base interactions energy: -843.108
where: short stacking energy: -348.296
Base-Backbone interact. energy: -0.401
local terms energy: -383.316345
where:
bonds (distance) C4'-P energy: -76.842
bonds (distance) P-C4' energy: -79.417
flat angles C4'-P-C4' energy: -86.648
flat angles P-C4'-P energy: -62.565
tors. eta vs tors. theta energy: -77.843
Dist. restrs. and SS energy: 30.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -1100.489663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.489663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.234884 (E_RNA)
where:
Base-Base interactions energy: -765.712
where: short stacking energy: -351.246
Base-Backbone interact. energy: -3.674
local terms energy: -348.848264
where:
bonds (distance) C4'-P energy: -76.430
bonds (distance) P-C4' energy: -63.784
flat angles C4'-P-C4' energy: -87.819
flat angles P-C4'-P energy: -40.352
tors. eta vs tors. theta energy: -80.463
Dist. restrs. and SS energy: 17.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -1071.983527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.963919 (E_RNA)
where:
Base-Base interactions energy: -749.095
where: short stacking energy: -297.982
Base-Backbone interact. energy: -2.809
local terms energy: -330.059864
where:
bonds (distance) C4'-P energy: -66.496
bonds (distance) P-C4' energy: -63.621
flat angles C4'-P-C4' energy: -70.913
flat angles P-C4'-P energy: -53.662
tors. eta vs tors. theta energy: -75.367
Dist. restrs. and SS energy: 9.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1626.653216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.653216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.024218 (E_RNA)
where:
Base-Base interactions energy: -1138.767
where: short stacking energy: -488.665
Base-Backbone interact. energy: -3.602
local terms energy: -486.654705
where:
bonds (distance) C4'-P energy: -91.366
bonds (distance) P-C4' energy: -85.145
flat angles C4'-P-C4' energy: -110.242
flat angles P-C4'-P energy: -69.705
tors. eta vs tors. theta energy: -130.196
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1595.848833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.848833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.360266 (E_RNA)
where:
Base-Base interactions energy: -1127.410
where: short stacking energy: -466.471
Base-Backbone interact. energy: -3.881
local terms energy: -468.069417
where:
bonds (distance) C4'-P energy: -92.300
bonds (distance) P-C4' energy: -86.357
flat angles C4'-P-C4' energy: -88.881
flat angles P-C4'-P energy: -75.789
tors. eta vs tors. theta energy: -124.742
Dist. restrs. and SS energy: 3.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1558.997787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.997787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.910915 (E_RNA)
where:
Base-Base interactions energy: -1066.540
where: short stacking energy: -449.755
Base-Backbone interact. energy: -4.801
local terms energy: -492.569261
where:
bonds (distance) C4'-P energy: -89.537
bonds (distance) P-C4' energy: -100.144
flat angles C4'-P-C4' energy: -102.270
flat angles P-C4'-P energy: -69.722
tors. eta vs tors. theta energy: -130.896
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1479.487214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.487214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.064467 (E_RNA)
where:
Base-Base interactions energy: -1038.045
where: short stacking energy: -443.483
Base-Backbone interact. energy: -1.550
local terms energy: -442.469641
where:
bonds (distance) C4'-P energy: -78.879
bonds (distance) P-C4' energy: -90.750
flat angles C4'-P-C4' energy: -99.835
flat angles P-C4'-P energy: -61.149
tors. eta vs tors. theta energy: -111.857
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1412.190449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.190449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.841760 (E_RNA)
where:
Base-Base interactions energy: -985.618
where: short stacking energy: -424.542
Base-Backbone interact. energy: 1.094
local terms energy: -432.317401
where:
bonds (distance) C4'-P energy: -76.388
bonds (distance) P-C4' energy: -87.502
flat angles C4'-P-C4' energy: -97.475
flat angles P-C4'-P energy: -63.794
tors. eta vs tors. theta energy: -107.159
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1313.048532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.048532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.360424 (E_RNA)
where:
Base-Base interactions energy: -906.431
where: short stacking energy: -398.620
Base-Backbone interact. energy: 2.023
local terms energy: -417.952426
where:
bonds (distance) C4'-P energy: -82.110
bonds (distance) P-C4' energy: -87.737
flat angles C4'-P-C4' energy: -91.001
flat angles P-C4'-P energy: -50.628
tors. eta vs tors. theta energy: -106.476
Dist. restrs. and SS energy: 9.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -1266.453492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.453492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.551311 (E_RNA)
where:
Base-Base interactions energy: -903.606
where: short stacking energy: -347.953
Base-Backbone interact. energy: 2.274
local terms energy: -375.218682
where:
bonds (distance) C4'-P energy: -72.908
bonds (distance) P-C4' energy: -82.549
flat angles C4'-P-C4' energy: -88.345
flat angles P-C4'-P energy: -50.115
tors. eta vs tors. theta energy: -81.302
Dist. restrs. and SS energy: 10.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -1155.463107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.463107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.544786 (E_RNA)
where:
Base-Base interactions energy: -822.535
where: short stacking energy: -327.449
Base-Backbone interact. energy: 2.933
local terms energy: -359.942319
where:
bonds (distance) C4'-P energy: -82.630
bonds (distance) P-C4' energy: -70.447
flat angles C4'-P-C4' energy: -84.744
flat angles P-C4'-P energy: -53.529
tors. eta vs tors. theta energy: -68.592
Dist. restrs. and SS energy: 24.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -1119.852480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.852480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.396285 (E_RNA)
where:
Base-Base interactions energy: -775.114
where: short stacking energy: -329.016
Base-Backbone interact. energy: -0.687
local terms energy: -360.595079
where:
bonds (distance) C4'-P energy: -61.997
bonds (distance) P-C4' energy: -68.851
flat angles C4'-P-C4' energy: -79.900
flat angles P-C4'-P energy: -56.241
tors. eta vs tors. theta energy: -93.606
Dist. restrs. and SS energy: 16.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -1130.977267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.977267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.157896 (E_RNA)
where:
Base-Base interactions energy: -795.528
where: short stacking energy: -339.877
Base-Backbone interact. energy: 3.197
local terms energy: -350.826625
where:
bonds (distance) C4'-P energy: -58.235
bonds (distance) P-C4' energy: -61.361
flat angles C4'-P-C4' energy: -74.795
flat angles P-C4'-P energy: -64.078
tors. eta vs tors. theta energy: -92.357
Dist. restrs. and SS energy: 12.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1627.476017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.158908 (E_RNA)
where:
Base-Base interactions energy: -1145.098
where: short stacking energy: -465.999
Base-Backbone interact. energy: -1.269
local terms energy: -484.791493
where:
bonds (distance) C4'-P energy: -80.020
bonds (distance) P-C4' energy: -90.115
flat angles C4'-P-C4' energy: -102.905
flat angles P-C4'-P energy: -68.422
tors. eta vs tors. theta energy: -143.330
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1620.260480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.260480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.682398 (E_RNA)
where:
Base-Base interactions energy: -1125.742
where: short stacking energy: -474.549
Base-Backbone interact. energy: -2.847
local terms energy: -493.093382
where:
bonds (distance) C4'-P energy: -83.738
bonds (distance) P-C4' energy: -97.609
flat angles C4'-P-C4' energy: -102.338
flat angles P-C4'-P energy: -70.542
tors. eta vs tors. theta energy: -138.867
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1544.315226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.315226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.335785 (E_RNA)
where:
Base-Base interactions energy: -1090.396
where: short stacking energy: -472.406
Base-Backbone interact. energy: 3.877
local terms energy: -460.817325
where:
bonds (distance) C4'-P energy: -80.758
bonds (distance) P-C4' energy: -87.246
flat angles C4'-P-C4' energy: -93.563
flat angles P-C4'-P energy: -65.704
tors. eta vs tors. theta energy: -133.546
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1505.163855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.163855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.368315 (E_RNA)
where:
Base-Base interactions energy: -1067.430
where: short stacking energy: -455.326
Base-Backbone interact. energy: -3.357
local terms energy: -438.581682
where:
bonds (distance) C4'-P energy: -83.432
bonds (distance) P-C4' energy: -77.509
flat angles C4'-P-C4' energy: -82.697
flat angles P-C4'-P energy: -70.851
tors. eta vs tors. theta energy: -124.094
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1431.908954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.908954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.537906 (E_RNA)
where:
Base-Base interactions energy: -1025.190
where: short stacking energy: -419.999
Base-Backbone interact. energy: 1.422
local terms energy: -409.769700
where:
bonds (distance) C4'-P energy: -76.456
bonds (distance) P-C4' energy: -67.391
flat angles C4'-P-C4' energy: -92.760
flat angles P-C4'-P energy: -65.314
tors. eta vs tors. theta energy: -107.849
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -1324.951340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.951340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.024058 (E_RNA)
where:
Base-Base interactions energy: -939.071
where: short stacking energy: -399.990
Base-Backbone interact. energy: 2.030
local terms energy: -397.982716
where:
bonds (distance) C4'-P energy: -62.402
bonds (distance) P-C4' energy: -73.218
flat angles C4'-P-C4' energy: -97.362
flat angles P-C4'-P energy: -59.752
tors. eta vs tors. theta energy: -105.249
Dist. restrs. and SS energy: 10.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -1278.286675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.286675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.870728 (E_RNA)
where:
Base-Base interactions energy: -916.053
where: short stacking energy: -397.497
Base-Backbone interact. energy: -0.037
local terms energy: -371.781444
where:
bonds (distance) C4'-P energy: -69.696
bonds (distance) P-C4' energy: -70.036
flat angles C4'-P-C4' energy: -79.695
flat angles P-C4'-P energy: -44.127
tors. eta vs tors. theta energy: -108.228
Dist. restrs. and SS energy: 9.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -1224.646247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.646247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.485400 (E_RNA)
where:
Base-Base interactions energy: -889.199
where: short stacking energy: -389.707
Base-Backbone interact. energy: -2.463
local terms energy: -362.823154
where:
bonds (distance) C4'-P energy: -53.206
bonds (distance) P-C4' energy: -79.253
flat angles C4'-P-C4' energy: -84.187
flat angles P-C4'-P energy: -54.586
tors. eta vs tors. theta energy: -91.591
Dist. restrs. and SS energy: 29.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -1109.476315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.476315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.294025 (E_RNA)
where:
Base-Base interactions energy: -787.561
where: short stacking energy: -334.242
Base-Backbone interact. energy: 4.416
local terms energy: -337.149149
where:
bonds (distance) C4'-P energy: -61.328
bonds (distance) P-C4' energy: -76.236
flat angles C4'-P-C4' energy: -73.451
flat angles P-C4'-P energy: -45.147
tors. eta vs tors. theta energy: -80.987
Dist. restrs. and SS energy: 10.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -1089.361737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.361737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.194449 (E_RNA)
where:
Base-Base interactions energy: -767.401
where: short stacking energy: -333.531
Base-Backbone interact. energy: -0.669
local terms energy: -340.124261
where:
bonds (distance) C4'-P energy: -73.290
bonds (distance) P-C4' energy: -57.862
flat angles C4'-P-C4' energy: -80.490
flat angles P-C4'-P energy: -44.064
tors. eta vs tors. theta energy: -84.419
Dist. restrs. and SS energy: 18.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1646.952675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.952675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.329150 (E_RNA)
where:
Base-Base interactions energy: -1166.222
where: short stacking energy: -484.358
Base-Backbone interact. energy: -1.284
local terms energy: -481.823434
where:
bonds (distance) C4'-P energy: -101.369
bonds (distance) P-C4' energy: -90.023
flat angles C4'-P-C4' energy: -91.584
flat angles P-C4'-P energy: -66.889
tors. eta vs tors. theta energy: -131.958
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1606.976501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.976501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.411593 (E_RNA)
where:
Base-Base interactions energy: -1120.478
where: short stacking energy: -480.403
Base-Backbone interact. energy: -0.991
local terms energy: -488.942477
where:
bonds (distance) C4'-P energy: -88.511
bonds (distance) P-C4' energy: -78.122
flat angles C4'-P-C4' energy: -108.630
flat angles P-C4'-P energy: -72.493
tors. eta vs tors. theta energy: -141.187
Dist. restrs. and SS energy: 3.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1530.220098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.220098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.709943 (E_RNA)
where:
Base-Base interactions energy: -1059.528
where: short stacking energy: -475.549
Base-Backbone interact. energy: -0.788
local terms energy: -473.393555
where:
bonds (distance) C4'-P energy: -81.444
bonds (distance) P-C4' energy: -93.101
flat angles C4'-P-C4' energy: -102.160
flat angles P-C4'-P energy: -64.192
tors. eta vs tors. theta energy: -132.496
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1471.092673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.092673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.854450 (E_RNA)
where:
Base-Base interactions energy: -1010.954
where: short stacking energy: -440.895
Base-Backbone interact. energy: -1.372
local terms energy: -462.529171
where:
bonds (distance) C4'-P energy: -87.946
bonds (distance) P-C4' energy: -94.742
flat angles C4'-P-C4' energy: -85.988
flat angles P-C4'-P energy: -63.431
tors. eta vs tors. theta energy: -130.423
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1442.082319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.082319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.697797 (E_RNA)
where:
Base-Base interactions energy: -1021.350
where: short stacking energy: -426.866
Base-Backbone interact. energy: -2.259
local terms energy: -428.088574
where:
bonds (distance) C4'-P energy: -77.040
bonds (distance) P-C4' energy: -82.507
flat angles C4'-P-C4' energy: -97.942
flat angles P-C4'-P energy: -57.450
tors. eta vs tors. theta energy: -113.150
Dist. restrs. and SS energy: 9.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1316.347217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.347217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.335225 (E_RNA)
where:
Base-Base interactions energy: -913.461
where: short stacking energy: -395.040
Base-Backbone interact. energy: -0.116
local terms energy: -411.758378
where:
bonds (distance) C4'-P energy: -64.148
bonds (distance) P-C4' energy: -86.245
flat angles C4'-P-C4' energy: -92.161
flat angles P-C4'-P energy: -66.027
tors. eta vs tors. theta energy: -103.177
Dist. restrs. and SS energy: 8.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -1262.236674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.236674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.588866 (E_RNA)
where:
Base-Base interactions energy: -922.476
where: short stacking energy: -372.237
Base-Backbone interact. energy: -0.105
local terms energy: -350.007603
where:
bonds (distance) C4'-P energy: -64.621
bonds (distance) P-C4' energy: -62.601
flat angles C4'-P-C4' energy: -87.250
flat angles P-C4'-P energy: -54.190
tors. eta vs tors. theta energy: -81.345
Dist. restrs. and SS energy: 10.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -1231.334299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.334299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.823761 (E_RNA)
where:
Base-Base interactions energy: -852.795
where: short stacking energy: -345.764
Base-Backbone interact. energy: -1.989
local terms energy: -385.039912
where:
bonds (distance) C4'-P energy: -71.022
bonds (distance) P-C4' energy: -84.761
flat angles C4'-P-C4' energy: -89.019
flat angles P-C4'-P energy: -53.524
tors. eta vs tors. theta energy: -86.714
Dist. restrs. and SS energy: 8.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -1164.730211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.730211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.069368 (E_RNA)
where:
Base-Base interactions energy: -819.859
where: short stacking energy: -337.480
Base-Backbone interact. energy: -4.928
local terms energy: -369.282403
where:
bonds (distance) C4'-P energy: -71.814
bonds (distance) P-C4' energy: -73.989
flat angles C4'-P-C4' energy: -85.961
flat angles P-C4'-P energy: -52.438
tors. eta vs tors. theta energy: -85.080
Dist. restrs. and SS energy: 29.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -1076.653784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.653784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.135909 (E_RNA)
where:
Base-Base interactions energy: -739.598
where: short stacking energy: -310.761
Base-Backbone interact. energy: -0.525
local terms energy: -357.012222
where:
bonds (distance) C4'-P energy: -68.231
bonds (distance) P-C4' energy: -78.444
flat angles C4'-P-C4' energy: -80.107
flat angles P-C4'-P energy: -40.199
tors. eta vs tors. theta energy: -90.032
Dist. restrs. and SS energy: 20.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1615.833949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.833949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.240729 (E_RNA)
where:
Base-Base interactions energy: -1138.420
where: short stacking energy: -471.551
Base-Backbone interact. energy: -2.670
local terms energy: -478.150164
where:
bonds (distance) C4'-P energy: -95.432
bonds (distance) P-C4' energy: -86.032
flat angles C4'-P-C4' energy: -91.254
flat angles P-C4'-P energy: -75.608
tors. eta vs tors. theta energy: -129.826
Dist. restrs. and SS energy: 3.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1584.062341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.062341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.280953 (E_RNA)
where:
Base-Base interactions energy: -1101.140
where: short stacking energy: -448.658
Base-Backbone interact. energy: -2.049
local terms energy: -482.091915
where:
bonds (distance) C4'-P energy: -77.635
bonds (distance) P-C4' energy: -85.901
flat angles C4'-P-C4' energy: -107.790
flat angles P-C4'-P energy: -80.981
tors. eta vs tors. theta energy: -129.784
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1519.052862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.052862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.030600 (E_RNA)
where:
Base-Base interactions energy: -1059.839
where: short stacking energy: -451.714
Base-Backbone interact. energy: -0.944
local terms energy: -461.248082
where:
bonds (distance) C4'-P energy: -73.132
bonds (distance) P-C4' energy: -94.115
flat angles C4'-P-C4' energy: -99.777
flat angles P-C4'-P energy: -64.628
tors. eta vs tors. theta energy: -129.596
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1455.349085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.349085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.017534 (E_RNA)
where:
Base-Base interactions energy: -1016.596
where: short stacking energy: -438.392
Base-Backbone interact. energy: -1.512
local terms energy: -439.909485
where:
bonds (distance) C4'-P energy: -77.225
bonds (distance) P-C4' energy: -78.317
flat angles C4'-P-C4' energy: -96.433
flat angles P-C4'-P energy: -61.474
tors. eta vs tors. theta energy: -126.460
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1471.651156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.651156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.341830 (E_RNA)
where:
Base-Base interactions energy: -1039.399
where: short stacking energy: -433.663
Base-Backbone interact. energy: -1.095
local terms energy: -433.848073
where:
bonds (distance) C4'-P energy: -87.227
bonds (distance) P-C4' energy: -82.154
flat angles C4'-P-C4' energy: -93.874
flat angles P-C4'-P energy: -51.503
tors. eta vs tors. theta energy: -119.090
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -1322.852137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.852137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.413161 (E_RNA)
where:
Base-Base interactions energy: -948.261
where: short stacking energy: -397.473
Base-Backbone interact. energy: 0.696
local terms energy: -386.847799
where:
bonds (distance) C4'-P energy: -72.015
bonds (distance) P-C4' energy: -75.156
flat angles C4'-P-C4' energy: -93.437
flat angles P-C4'-P energy: -52.906
tors. eta vs tors. theta energy: -93.334
Dist. restrs. and SS energy: 11.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -1268.885770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.885770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.959459 (E_RNA)
where:
Base-Base interactions energy: -880.958
where: short stacking energy: -350.287
Base-Backbone interact. energy: -0.072
local terms energy: -392.928985
where:
bonds (distance) C4'-P energy: -73.211
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -93.807
flat angles P-C4'-P energy: -63.115
tors. eta vs tors. theta energy: -89.715
Dist. restrs. and SS energy: 5.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -1233.419145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.419145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.300753 (E_RNA)
where:
Base-Base interactions energy: -891.020
where: short stacking energy: -364.183
Base-Backbone interact. energy: -0.998
local terms energy: -345.282446
where:
bonds (distance) C4'-P energy: -59.392
bonds (distance) P-C4' energy: -69.648
flat angles C4'-P-C4' energy: -78.101
flat angles P-C4'-P energy: -55.627
tors. eta vs tors. theta energy: -82.515
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -1138.083966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.083966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.827507 (E_RNA)
where:
Base-Base interactions energy: -793.449
where: short stacking energy: -349.780
Base-Backbone interact. energy: -2.868
local terms energy: -373.510073
where:
bonds (distance) C4'-P energy: -67.752
bonds (distance) P-C4' energy: -76.801
flat angles C4'-P-C4' energy: -76.598
flat angles P-C4'-P energy: -71.050
tors. eta vs tors. theta energy: -81.309
Dist. restrs. and SS energy: 31.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -1057.367279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.367279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.911246 (E_RNA)
where:
Base-Base interactions energy: -752.351
where: short stacking energy: -308.335
Base-Backbone interact. energy: 1.929
local terms energy: -322.489004
where:
bonds (distance) C4'-P energy: -54.577
bonds (distance) P-C4' energy: -60.614
flat angles C4'-P-C4' energy: -71.015
flat angles P-C4'-P energy: -65.935
tors. eta vs tors. theta energy: -70.348
Dist. restrs. and SS energy: 15.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1632.486082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.486082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.555174 (E_RNA)
where:
Base-Base interactions energy: -1148.147
where: short stacking energy: -467.856
Base-Backbone interact. energy: -0.304
local terms energy: -487.104648
where:
bonds (distance) C4'-P energy: -97.432
bonds (distance) P-C4' energy: -86.694
flat angles C4'-P-C4' energy: -101.880
flat angles P-C4'-P energy: -67.680
tors. eta vs tors. theta energy: -133.419
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1532.393085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.393085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.549679 (E_RNA)
where:
Base-Base interactions energy: -1054.499
where: short stacking energy: -456.880
Base-Backbone interact. energy: -0.800
local terms energy: -479.251458
where:
bonds (distance) C4'-P energy: -81.179
bonds (distance) P-C4' energy: -101.203
flat angles C4'-P-C4' energy: -108.421
flat angles P-C4'-P energy: -64.443
tors. eta vs tors. theta energy: -124.007
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1575.325032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.325032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.391032 (E_RNA)
where:
Base-Base interactions energy: -1085.343
where: short stacking energy: -463.590
Base-Backbone interact. energy: 0.198
local terms energy: -492.245827
where:
bonds (distance) C4'-P energy: -89.713
bonds (distance) P-C4' energy: -99.914
flat angles C4'-P-C4' energy: -104.643
flat angles P-C4'-P energy: -64.766
tors. eta vs tors. theta energy: -133.210
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1464.042537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.042537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.147422 (E_RNA)
where:
Base-Base interactions energy: -1027.860
where: short stacking energy: -453.868
Base-Backbone interact. energy: -0.724
local terms energy: -441.563209
where:
bonds (distance) C4'-P energy: -83.625
bonds (distance) P-C4' energy: -80.082
flat angles C4'-P-C4' energy: -89.324
flat angles P-C4'-P energy: -70.145
tors. eta vs tors. theta energy: -118.387
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1464.108010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.108010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.157715 (E_RNA)
where:
Base-Base interactions energy: -1022.266
where: short stacking energy: -434.292
Base-Backbone interact. energy: -1.477
local terms energy: -443.414673
where:
bonds (distance) C4'-P energy: -79.002
bonds (distance) P-C4' energy: -84.866
flat angles C4'-P-C4' energy: -91.225
flat angles P-C4'-P energy: -67.564
tors. eta vs tors. theta energy: -120.759
Dist. restrs. and SS energy: 3.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -1315.714508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.714508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.588989 (E_RNA)
where:
Base-Base interactions energy: -904.559
where: short stacking energy: -382.760
Base-Backbone interact. energy: 3.009
local terms energy: -423.038656
where:
bonds (distance) C4'-P energy: -85.219
bonds (distance) P-C4' energy: -88.171
flat angles C4'-P-C4' energy: -87.512
flat angles P-C4'-P energy: -59.499
tors. eta vs tors. theta energy: -102.638
Dist. restrs. and SS energy: 8.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -1289.436852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.828688 (E_RNA)
where:
Base-Base interactions energy: -893.123
where: short stacking energy: -394.309
Base-Backbone interact. energy: 7.560
local terms energy: -417.265880
where:
bonds (distance) C4'-P energy: -71.368
bonds (distance) P-C4' energy: -78.873
flat angles C4'-P-C4' energy: -94.502
flat angles P-C4'-P energy: -63.216
tors. eta vs tors. theta energy: -109.307
Dist. restrs. and SS energy: 13.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -1229.143971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.346257 (E_RNA)
where:
Base-Base interactions energy: -882.896
where: short stacking energy: -380.041
Base-Backbone interact. energy: 10.142
local terms energy: -378.591870
where:
bonds (distance) C4'-P energy: -63.343
bonds (distance) P-C4' energy: -90.131
flat angles C4'-P-C4' energy: -84.383
flat angles P-C4'-P energy: -45.138
tors. eta vs tors. theta energy: -95.597
Dist. restrs. and SS energy: 22.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -1220.438068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.438068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.851925 (E_RNA)
where:
Base-Base interactions energy: -873.875
where: short stacking energy: -374.482
Base-Backbone interact. energy: -2.359
local terms energy: -359.618113
where:
bonds (distance) C4'-P energy: -71.750
bonds (distance) P-C4' energy: -49.752
flat angles C4'-P-C4' energy: -91.389
flat angles P-C4'-P energy: -45.760
tors. eta vs tors. theta energy: -100.968
Dist. restrs. and SS energy: 15.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -1045.932675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.932675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.236830 (E_RNA)
where:
Base-Base interactions energy: -719.416
where: short stacking energy: -315.152
Base-Backbone interact. energy: -2.785
local terms energy: -350.036074
where:
bonds (distance) C4'-P energy: -74.423
bonds (distance) P-C4' energy: -76.526
flat angles C4'-P-C4' energy: -76.159
flat angles P-C4'-P energy: -50.182
tors. eta vs tors. theta energy: -72.745
Dist. restrs. and SS energy: 26.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1651.765400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.765400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.778728 (E_RNA)
where:
Base-Base interactions energy: -1172.916
where: short stacking energy: -483.712
Base-Backbone interact. energy: 0.566
local terms energy: -481.428387
where:
bonds (distance) C4'-P energy: -84.541
bonds (distance) P-C4' energy: -88.053
flat angles C4'-P-C4' energy: -102.532
flat angles P-C4'-P energy: -68.580
tors. eta vs tors. theta energy: -137.721
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1539.201986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.201986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.682168 (E_RNA)
where:
Base-Base interactions energy: -1074.472
where: short stacking energy: -437.225
Base-Backbone interact. energy: -3.576
local terms energy: -465.634159
where:
bonds (distance) C4'-P energy: -87.377
bonds (distance) P-C4' energy: -92.350
flat angles C4'-P-C4' energy: -94.640
flat angles P-C4'-P energy: -65.974
tors. eta vs tors. theta energy: -125.292
Dist. restrs. and SS energy: 4.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1547.603796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.603796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.569696 (E_RNA)
where:
Base-Base interactions energy: -1092.537
where: short stacking energy: -455.695
Base-Backbone interact. energy: -1.952
local terms energy: -456.080397
where:
bonds (distance) C4'-P energy: -85.955
bonds (distance) P-C4' energy: -88.992
flat angles C4'-P-C4' energy: -100.153
flat angles P-C4'-P energy: -53.650
tors. eta vs tors. theta energy: -127.331
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1457.341155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.341155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.611634 (E_RNA)
where:
Base-Base interactions energy: -1019.928
where: short stacking energy: -416.281
Base-Backbone interact. energy: -1.307
local terms energy: -437.376622
where:
bonds (distance) C4'-P energy: -81.389
bonds (distance) P-C4' energy: -99.491
flat angles C4'-P-C4' energy: -92.467
flat angles P-C4'-P energy: -55.561
tors. eta vs tors. theta energy: -108.467
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1467.073554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.073554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.321545 (E_RNA)
where:
Base-Base interactions energy: -1033.714
where: short stacking energy: -434.437
Base-Backbone interact. energy: -2.235
local terms energy: -434.372709
where:
bonds (distance) C4'-P energy: -90.516
bonds (distance) P-C4' energy: -93.719
flat angles C4'-P-C4' energy: -81.832
flat angles P-C4'-P energy: -59.891
tors. eta vs tors. theta energy: -108.414
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -1351.161421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.161421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.153802 (E_RNA)
where:
Base-Base interactions energy: -936.543
where: short stacking energy: -376.130
Base-Backbone interact. energy: -2.492
local terms energy: -417.118744
where:
bonds (distance) C4'-P energy: -80.213
bonds (distance) P-C4' energy: -89.864
flat angles C4'-P-C4' energy: -89.824
flat angles P-C4'-P energy: -45.853
tors. eta vs tors. theta energy: -111.365
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -1249.866648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.866648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.838963 (E_RNA)
where:
Base-Base interactions energy: -870.138
where: short stacking energy: -358.782
Base-Backbone interact. energy: -3.487
local terms energy: -384.214457
where:
bonds (distance) C4'-P energy: -84.200
bonds (distance) P-C4' energy: -73.717
flat angles C4'-P-C4' energy: -88.267
flat angles P-C4'-P energy: -47.218
tors. eta vs tors. theta energy: -90.812
Dist. restrs. and SS energy: 7.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -1272.071785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.071785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.569033 (E_RNA)
where:
Base-Base interactions energy: -889.156
where: short stacking energy: -383.162
Base-Backbone interact. energy: -3.548
local terms energy: -396.865149
where:
bonds (distance) C4'-P energy: -76.066
bonds (distance) P-C4' energy: -75.377
flat angles C4'-P-C4' energy: -87.081
flat angles P-C4'-P energy: -61.682
tors. eta vs tors. theta energy: -96.659
Dist. restrs. and SS energy: 17.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -1236.635171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.635171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.341134 (E_RNA)
where:
Base-Base interactions energy: -881.133
where: short stacking energy: -350.678
Base-Backbone interact. energy: -0.369
local terms energy: -363.839330
where:
bonds (distance) C4'-P energy: -63.732
bonds (distance) P-C4' energy: -78.252
flat angles C4'-P-C4' energy: -76.541
flat angles P-C4'-P energy: -46.337
tors. eta vs tors. theta energy: -98.976
Dist. restrs. and SS energy: 8.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -1037.081937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.081937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.498878 (E_RNA)
where:
Base-Base interactions energy: -737.827
where: short stacking energy: -322.457
Base-Backbone interact. energy: 0.918
local terms energy: -318.589588
where:
bonds (distance) C4'-P energy: -68.659
bonds (distance) P-C4' energy: -72.853
flat angles C4'-P-C4' energy: -73.419
flat angles P-C4'-P energy: -35.617
tors. eta vs tors. theta energy: -68.042
Dist. restrs. and SS energy: 18.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1655.191701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.191701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.939521 (E_RNA)
where:
Base-Base interactions energy: -1158.513
where: short stacking energy: -469.653
Base-Backbone interact. energy: -0.671
local terms energy: -498.756209
where:
bonds (distance) C4'-P energy: -96.826
bonds (distance) P-C4' energy: -86.260
flat angles C4'-P-C4' energy: -108.609
flat angles P-C4'-P energy: -72.150
tors. eta vs tors. theta energy: -134.911
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1559.548006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.548006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.184518 (E_RNA)
where:
Base-Base interactions energy: -1074.807
where: short stacking energy: -474.938
Base-Backbone interact. energy: 0.879
local terms energy: -488.256472
where:
bonds (distance) C4'-P energy: -88.697
bonds (distance) P-C4' energy: -87.715
flat angles C4'-P-C4' energy: -107.117
flat angles P-C4'-P energy: -71.046
tors. eta vs tors. theta energy: -133.682
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1531.200887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.200887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.035514 (E_RNA)
where:
Base-Base interactions energy: -1087.437
where: short stacking energy: -457.741
Base-Backbone interact. energy: 0.326
local terms energy: -446.924390
where:
bonds (distance) C4'-P energy: -92.322
bonds (distance) P-C4' energy: -89.696
flat angles C4'-P-C4' energy: -83.327
flat angles P-C4'-P energy: -55.698
tors. eta vs tors. theta energy: -125.881
Dist. restrs. and SS energy: 2.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1480.416103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.416103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.866211 (E_RNA)
where:
Base-Base interactions energy: -1039.059
where: short stacking energy: -439.244
Base-Backbone interact. energy: -0.725
local terms energy: -443.082819
where:
bonds (distance) C4'-P energy: -73.857
bonds (distance) P-C4' energy: -90.275
flat angles C4'-P-C4' energy: -95.907
flat angles P-C4'-P energy: -60.413
tors. eta vs tors. theta energy: -122.631
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1440.316015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.316015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.748862 (E_RNA)
where:
Base-Base interactions energy: -1026.254
where: short stacking energy: -432.142
Base-Backbone interact. energy: 0.907
local terms energy: -417.402243
where:
bonds (distance) C4'-P energy: -83.792
bonds (distance) P-C4' energy: -76.663
flat angles C4'-P-C4' energy: -74.444
flat angles P-C4'-P energy: -65.625
tors. eta vs tors. theta energy: -116.879
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1367.720464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.720464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.336680 (E_RNA)
where:
Base-Base interactions energy: -966.342
where: short stacking energy: -405.254
Base-Backbone interact. energy: 0.100
local terms energy: -407.094510
where:
bonds (distance) C4'-P energy: -82.047
bonds (distance) P-C4' energy: -68.316
flat angles C4'-P-C4' energy: -93.143
flat angles P-C4'-P energy: -54.817
tors. eta vs tors. theta energy: -108.773
Dist. restrs. and SS energy: 5.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -1298.631035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.657154 (E_RNA)
where:
Base-Base interactions energy: -900.033
where: short stacking energy: -387.927
Base-Backbone interact. energy: -2.345
local terms energy: -406.279984
where:
bonds (distance) C4'-P energy: -87.137
bonds (distance) P-C4' energy: -79.638
flat angles C4'-P-C4' energy: -89.989
flat angles P-C4'-P energy: -54.308
tors. eta vs tors. theta energy: -95.209
Dist. restrs. and SS energy: 10.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -1240.769397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.769397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.354016 (E_RNA)
where:
Base-Base interactions energy: -879.799
where: short stacking energy: -369.706
Base-Backbone interact. energy: 0.395
local terms energy: -376.950105
where:
bonds (distance) C4'-P energy: -74.790
bonds (distance) P-C4' energy: -57.887
flat angles C4'-P-C4' energy: -88.670
flat angles P-C4'-P energy: -53.140
tors. eta vs tors. theta energy: -102.462
Dist. restrs. and SS energy: 15.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -1187.140857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.140857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.808194 (E_RNA)
where:
Base-Base interactions energy: -812.253
where: short stacking energy: -331.401
Base-Backbone interact. energy: -1.175
local terms energy: -387.380383
where:
bonds (distance) C4'-P energy: -70.473
bonds (distance) P-C4' energy: -87.477
flat angles C4'-P-C4' energy: -89.678
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -84.767
Dist. restrs. and SS energy: 13.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -1077.885967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.885967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.803163 (E_RNA)
where:
Base-Base interactions energy: -767.626
where: short stacking energy: -339.267
Base-Backbone interact. energy: -2.546
local terms energy: -326.631204
where:
bonds (distance) C4'-P energy: -73.397
bonds (distance) P-C4' energy: -67.373
flat angles C4'-P-C4' energy: -68.478
flat angles P-C4'-P energy: -34.850
tors. eta vs tors. theta energy: -82.533
Dist. restrs. and SS energy: 18.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1642.407032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.407032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.008131 (E_RNA)
where:
Base-Base interactions energy: -1153.156
where: short stacking energy: -476.353
Base-Backbone interact. energy: -0.173
local terms energy: -491.679362
where:
bonds (distance) C4'-P energy: -94.472
bonds (distance) P-C4' energy: -95.677
flat angles C4'-P-C4' energy: -108.697
flat angles P-C4'-P energy: -61.186
tors. eta vs tors. theta energy: -131.647
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1571.377780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.377780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.829880 (E_RNA)
where:
Base-Base interactions energy: -1086.522
where: short stacking energy: -469.826
Base-Backbone interact. energy: -4.120
local terms energy: -484.187977
where:
bonds (distance) C4'-P energy: -83.736
bonds (distance) P-C4' energy: -92.075
flat angles C4'-P-C4' energy: -106.507
flat angles P-C4'-P energy: -71.966
tors. eta vs tors. theta energy: -129.904
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1511.919305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.919305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.175421 (E_RNA)
where:
Base-Base interactions energy: -1066.988
where: short stacking energy: -460.974
Base-Backbone interact. energy: -2.931
local terms energy: -445.256925
where:
bonds (distance) C4'-P energy: -83.890
bonds (distance) P-C4' energy: -68.679
flat angles C4'-P-C4' energy: -96.309
flat angles P-C4'-P energy: -64.679
tors. eta vs tors. theta energy: -131.700
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1478.960953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.960953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.139412 (E_RNA)
where:
Base-Base interactions energy: -1036.473
where: short stacking energy: -424.745
Base-Backbone interact. energy: -3.890
local terms energy: -441.776871
where:
bonds (distance) C4'-P energy: -72.186
bonds (distance) P-C4' energy: -84.294
flat angles C4'-P-C4' energy: -94.481
flat angles P-C4'-P energy: -73.318
tors. eta vs tors. theta energy: -117.498
Dist. restrs. and SS energy: 3.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1448.950999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.950999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.173995 (E_RNA)
where:
Base-Base interactions energy: -993.035
where: short stacking energy: -416.909
Base-Backbone interact. energy: 0.588
local terms energy: -458.726290
where:
bonds (distance) C4'-P energy: -95.424
bonds (distance) P-C4' energy: -98.338
flat angles C4'-P-C4' energy: -92.832
flat angles P-C4'-P energy: -61.372
tors. eta vs tors. theta energy: -110.760
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -1397.317630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.317630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.016272 (E_RNA)
where:
Base-Base interactions energy: -996.005
where: short stacking energy: -424.015
Base-Backbone interact. energy: -2.955
local terms energy: -403.056212
where:
bonds (distance) C4'-P energy: -74.692
bonds (distance) P-C4' energy: -67.114
flat angles C4'-P-C4' energy: -88.169
flat angles P-C4'-P energy: -50.680
tors. eta vs tors. theta energy: -122.401
Dist. restrs. and SS energy: 4.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -1301.833757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.833757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.100702 (E_RNA)
where:
Base-Base interactions energy: -921.292
where: short stacking energy: -403.163
Base-Backbone interact. energy: -2.440
local terms energy: -394.369079
where:
bonds (distance) C4'-P energy: -78.371
bonds (distance) P-C4' energy: -86.620
flat angles C4'-P-C4' energy: -77.002
flat angles P-C4'-P energy: -49.845
tors. eta vs tors. theta energy: -102.531
Dist. restrs. and SS energy: 16.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -1210.663403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.663403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.768352 (E_RNA)
where:
Base-Base interactions energy: -835.231
where: short stacking energy: -366.086
Base-Backbone interact. energy: -0.694
local terms energy: -385.843982
where:
bonds (distance) C4'-P energy: -72.592
bonds (distance) P-C4' energy: -86.444
flat angles C4'-P-C4' energy: -85.058
flat angles P-C4'-P energy: -50.488
tors. eta vs tors. theta energy: -91.261
Dist. restrs. and SS energy: 11.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -1167.597805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.597805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.847720 (E_RNA)
where:
Base-Base interactions energy: -824.925
where: short stacking energy: -347.894
Base-Backbone interact. energy: -1.851
local terms energy: -347.071371
where:
bonds (distance) C4'-P energy: -68.021
bonds (distance) P-C4' energy: -74.340
flat angles C4'-P-C4' energy: -79.250
flat angles P-C4'-P energy: -44.096
tors. eta vs tors. theta energy: -81.364
Dist. restrs. and SS energy: 6.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -1107.590182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.590182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.916154 (E_RNA)
where:
Base-Base interactions energy: -778.888
where: short stacking energy: -316.054
Base-Backbone interact. energy: -1.143
local terms energy: -334.884531
where:
bonds (distance) C4'-P energy: -74.490
bonds (distance) P-C4' energy: -56.356
flat angles C4'-P-C4' energy: -72.519
flat angles P-C4'-P energy: -60.029
tors. eta vs tors. theta energy: -71.491
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1640.722807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.722807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.806450 (E_RNA)
where:
Base-Base interactions energy: -1164.662
where: short stacking energy: -486.995
Base-Backbone interact. energy: 0.815
local terms energy: -479.959910
where:
bonds (distance) C4'-P energy: -88.655
bonds (distance) P-C4' energy: -97.322
flat angles C4'-P-C4' energy: -89.281
flat angles P-C4'-P energy: -70.330
tors. eta vs tors. theta energy: -134.372
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1561.028085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.028085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.400467 (E_RNA)
where:
Base-Base interactions energy: -1094.112
where: short stacking energy: -470.097
Base-Backbone interact. energy: -1.762
local terms energy: -467.526603
where:
bonds (distance) C4'-P energy: -85.933
bonds (distance) P-C4' energy: -85.652
flat angles C4'-P-C4' energy: -102.977
flat angles P-C4'-P energy: -61.443
tors. eta vs tors. theta energy: -131.522
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1528.260311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.260311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.967079 (E_RNA)
where:
Base-Base interactions energy: -1066.443
where: short stacking energy: -445.509
Base-Backbone interact. energy: 2.573
local terms energy: -466.097150
where:
bonds (distance) C4'-P energy: -87.302
bonds (distance) P-C4' energy: -84.594
flat angles C4'-P-C4' energy: -102.642
flat angles P-C4'-P energy: -68.711
tors. eta vs tors. theta energy: -122.849
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1491.457121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.457121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.754558 (E_RNA)
where:
Base-Base interactions energy: -1056.133
where: short stacking energy: -448.743
Base-Backbone interact. energy: -2.419
local terms energy: -435.202457
where:
bonds (distance) C4'-P energy: -89.216
bonds (distance) P-C4' energy: -74.182
flat angles C4'-P-C4' energy: -91.325
flat angles P-C4'-P energy: -63.586
tors. eta vs tors. theta energy: -116.894
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1408.928769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.928769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.513038 (E_RNA)
where:
Base-Base interactions energy: -977.665
where: short stacking energy: -419.121
Base-Backbone interact. energy: -1.553
local terms energy: -432.295418
where:
bonds (distance) C4'-P energy: -83.580
bonds (distance) P-C4' energy: -76.922
flat angles C4'-P-C4' energy: -88.310
flat angles P-C4'-P energy: -60.577
tors. eta vs tors. theta energy: -122.907
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -1359.251472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.251472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.704211 (E_RNA)
where:
Base-Base interactions energy: -937.695
where: short stacking energy: -380.658
Base-Backbone interact. energy: -1.019
local terms energy: -423.989834
where:
bonds (distance) C4'-P energy: -68.858
bonds (distance) P-C4' energy: -87.714
flat angles C4'-P-C4' energy: -89.559
flat angles P-C4'-P energy: -67.725
tors. eta vs tors. theta energy: -110.133
Dist. restrs. and SS energy: 3.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -1242.939568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.190587 (E_RNA)
where:
Base-Base interactions energy: -882.167
where: short stacking energy: -345.613
Base-Backbone interact. energy: 0.615
local terms energy: -378.639247
where:
bonds (distance) C4'-P energy: -82.787
bonds (distance) P-C4' energy: -58.575
flat angles C4'-P-C4' energy: -80.529
flat angles P-C4'-P energy: -74.308
tors. eta vs tors. theta energy: -82.440
Dist. restrs. and SS energy: 17.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -1228.209841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.209841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.351643 (E_RNA)
where:
Base-Base interactions energy: -832.552
where: short stacking energy: -366.187
Base-Backbone interact. energy: 0.030
local terms energy: -404.830410
where:
bonds (distance) C4'-P energy: -82.555
bonds (distance) P-C4' energy: -83.529
flat angles C4'-P-C4' energy: -81.137
flat angles P-C4'-P energy: -49.201
tors. eta vs tors. theta energy: -108.408
Dist. restrs. and SS energy: 9.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -1211.366348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.366348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.552746 (E_RNA)
where:
Base-Base interactions energy: -862.425
where: short stacking energy: -350.566
Base-Backbone interact. energy: -2.658
local terms energy: -353.469581
where:
bonds (distance) C4'-P energy: -64.295
bonds (distance) P-C4' energy: -76.926
flat angles C4'-P-C4' energy: -72.386
flat angles P-C4'-P energy: -47.863
tors. eta vs tors. theta energy: -92.001
Dist. restrs. and SS energy: 7.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -1136.640533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.640533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.681758 (E_RNA)
where:
Base-Base interactions energy: -799.606
where: short stacking energy: -345.498
Base-Backbone interact. energy: -0.782
local terms energy: -348.293440
where:
bonds (distance) C4'-P energy: -78.464
bonds (distance) P-C4' energy: -79.846
flat angles C4'-P-C4' energy: -67.615
flat angles P-C4'-P energy: -47.197
tors. eta vs tors. theta energy: -75.171
Dist. restrs. and SS energy: 12.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1653.291446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.291446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.974293 (E_RNA)
where:
Base-Base interactions energy: -1147.045
where: short stacking energy: -480.529
Base-Backbone interact. energy: -2.149
local terms energy: -506.780722
where:
bonds (distance) C4'-P energy: -90.418
bonds (distance) P-C4' energy: -99.331
flat angles C4'-P-C4' energy: -101.678
flat angles P-C4'-P energy: -79.461
tors. eta vs tors. theta energy: -135.893
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1561.377441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.377441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.224482 (E_RNA)
where:
Base-Base interactions energy: -1083.466
where: short stacking energy: -471.374
Base-Backbone interact. energy: -1.374
local terms energy: -479.384089
where:
bonds (distance) C4'-P energy: -94.401
bonds (distance) P-C4' energy: -87.939
flat angles C4'-P-C4' energy: -99.622
flat angles P-C4'-P energy: -67.235
tors. eta vs tors. theta energy: -130.188
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1553.739766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.739766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.629638 (E_RNA)
where:
Base-Base interactions energy: -1083.454
where: short stacking energy: -474.787
Base-Backbone interact. energy: -1.771
local terms energy: -470.404433
where:
bonds (distance) C4'-P energy: -86.273
bonds (distance) P-C4' energy: -94.983
flat angles C4'-P-C4' energy: -98.251
flat angles P-C4'-P energy: -58.291
tors. eta vs tors. theta energy: -132.607
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1486.287323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.287323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.996053 (E_RNA)
where:
Base-Base interactions energy: -1028.918
where: short stacking energy: -446.552
Base-Backbone interact. energy: -0.454
local terms energy: -459.624567
where:
bonds (distance) C4'-P energy: -83.286
bonds (distance) P-C4' energy: -85.172
flat angles C4'-P-C4' energy: -99.399
flat angles P-C4'-P energy: -70.910
tors. eta vs tors. theta energy: -120.857
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1452.607800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.607800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.026441 (E_RNA)
where:
Base-Base interactions energy: -1016.746
where: short stacking energy: -425.435
Base-Backbone interact. energy: -0.803
local terms energy: -437.477202
where:
bonds (distance) C4'-P energy: -70.029
bonds (distance) P-C4' energy: -79.548
flat angles C4'-P-C4' energy: -101.543
flat angles P-C4'-P energy: -64.011
tors. eta vs tors. theta energy: -122.346
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1399.499040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.499040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.192658 (E_RNA)
where:
Base-Base interactions energy: -972.801
where: short stacking energy: -429.823
Base-Backbone interact. energy: -0.795
local terms energy: -429.596141
where:
bonds (distance) C4'-P energy: -77.275
bonds (distance) P-C4' energy: -87.330
flat angles C4'-P-C4' energy: -86.715
flat angles P-C4'-P energy: -59.491
tors. eta vs tors. theta energy: -118.786
Dist. restrs. and SS energy: 3.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -1271.249460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.249460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.646934 (E_RNA)
where:
Base-Base interactions energy: -908.236
where: short stacking energy: -385.471
Base-Backbone interact. energy: 0.072
local terms energy: -381.482818
where:
bonds (distance) C4'-P energy: -84.908
bonds (distance) P-C4' energy: -70.558
flat angles C4'-P-C4' energy: -80.397
flat angles P-C4'-P energy: -51.586
tors. eta vs tors. theta energy: -94.035
Dist. restrs. and SS energy: 18.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -1213.051779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.051779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.221184 (E_RNA)
where:
Base-Base interactions energy: -835.560
where: short stacking energy: -353.451
Base-Backbone interact. energy: -2.642
local terms energy: -388.018561
where:
bonds (distance) C4'-P energy: -76.089
bonds (distance) P-C4' energy: -86.150
flat angles C4'-P-C4' energy: -92.338
flat angles P-C4'-P energy: -49.346
tors. eta vs tors. theta energy: -84.095
Dist. restrs. and SS energy: 13.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -1167.339600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.339600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.535965 (E_RNA)
where:
Base-Base interactions energy: -827.851
where: short stacking energy: -340.737
Base-Backbone interact. energy: 4.267
local terms energy: -352.951223
where:
bonds (distance) C4'-P energy: -58.548
bonds (distance) P-C4' energy: -66.407
flat angles C4'-P-C4' energy: -91.729
flat angles P-C4'-P energy: -52.769
tors. eta vs tors. theta energy: -83.497
Dist. restrs. and SS energy: 9.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -1185.757901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.757901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.428722 (E_RNA)
where:
Base-Base interactions energy: -859.407
where: short stacking energy: -361.796
Base-Backbone interact. energy: -0.169
local terms energy: -336.853659
where:
bonds (distance) C4'-P energy: -56.110
bonds (distance) P-C4' energy: -53.486
flat angles C4'-P-C4' energy: -84.904
flat angles P-C4'-P energy: -49.843
tors. eta vs tors. theta energy: -92.511
Dist. restrs. and SS energy: 10.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1645.576156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.576156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.875412 (E_RNA)
where:
Base-Base interactions energy: -1155.887
where: short stacking energy: -480.703
Base-Backbone interact. energy: -3.611
local terms energy: -488.376976
where:
bonds (distance) C4'-P energy: -93.433
bonds (distance) P-C4' energy: -93.715
flat angles C4'-P-C4' energy: -101.778
flat angles P-C4'-P energy: -67.554
tors. eta vs tors. theta energy: -131.897
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1599.011026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.011026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.179691 (E_RNA)
where:
Base-Base interactions energy: -1131.835
where: short stacking energy: -483.660
Base-Backbone interact. energy: -1.490
local terms energy: -468.854040
where:
bonds (distance) C4'-P energy: -76.878
bonds (distance) P-C4' energy: -83.007
flat angles C4'-P-C4' energy: -98.950
flat angles P-C4'-P energy: -74.807
tors. eta vs tors. theta energy: -135.212
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1524.658950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.340255 (E_RNA)
where:
Base-Base interactions energy: -1063.854
where: short stacking energy: -443.763
Base-Backbone interact. energy: 1.518
local terms energy: -465.004407
where:
bonds (distance) C4'-P energy: -83.655
bonds (distance) P-C4' energy: -84.038
flat angles C4'-P-C4' energy: -102.264
flat angles P-C4'-P energy: -67.610
tors. eta vs tors. theta energy: -127.438
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1495.502699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.502699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.058696 (E_RNA)
where:
Base-Base interactions energy: -1017.518
where: short stacking energy: -435.809
Base-Backbone interact. energy: 1.508
local terms energy: -482.048995
where:
bonds (distance) C4'-P energy: -93.223
bonds (distance) P-C4' energy: -92.279
flat angles C4'-P-C4' energy: -100.865
flat angles P-C4'-P energy: -70.087
tors. eta vs tors. theta energy: -125.596
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1441.664811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.664811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.587877 (E_RNA)
where:
Base-Base interactions energy: -1008.752
where: short stacking energy: -408.972
Base-Backbone interact. energy: -2.195
local terms energy: -435.640797
where:
bonds (distance) C4'-P energy: -80.085
bonds (distance) P-C4' energy: -79.759
flat angles C4'-P-C4' energy: -93.707
flat angles P-C4'-P energy: -50.164
tors. eta vs tors. theta energy: -131.926
Dist. restrs. and SS energy: 4.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1390.695428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.186157 (E_RNA)
where:
Base-Base interactions energy: -975.795
where: short stacking energy: -409.789
Base-Backbone interact. energy: -0.850
local terms energy: -417.541229
where:
bonds (distance) C4'-P energy: -80.185
bonds (distance) P-C4' energy: -70.270
flat angles C4'-P-C4' energy: -83.180
flat angles P-C4'-P energy: -65.048
tors. eta vs tors. theta energy: -118.858
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -1266.319340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.319340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.110500 (E_RNA)
where:
Base-Base interactions energy: -869.285
where: short stacking energy: -354.436
Base-Backbone interact. energy: 2.697
local terms energy: -415.522310
where:
bonds (distance) C4'-P energy: -87.714
bonds (distance) P-C4' energy: -90.733
flat angles C4'-P-C4' energy: -99.127
flat angles P-C4'-P energy: -53.669
tors. eta vs tors. theta energy: -84.280
Dist. restrs. and SS energy: 15.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -1235.242807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.816852 (E_RNA)
where:
Base-Base interactions energy: -850.143
where: short stacking energy: -353.898
Base-Backbone interact. energy: 7.245
local terms energy: -397.918611
where:
bonds (distance) C4'-P energy: -78.445
bonds (distance) P-C4' energy: -73.631
flat angles C4'-P-C4' energy: -94.291
flat angles P-C4'-P energy: -55.726
tors. eta vs tors. theta energy: -95.825
Dist. restrs. and SS energy: 5.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -1188.710724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.710724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.339299 (E_RNA)
where:
Base-Base interactions energy: -848.410
where: short stacking energy: -360.229
Base-Backbone interact. energy: 0.329
local terms energy: -353.258745
where:
bonds (distance) C4'-P energy: -75.520
bonds (distance) P-C4' energy: -79.709
flat angles C4'-P-C4' energy: -68.779
flat angles P-C4'-P energy: -38.526
tors. eta vs tors. theta energy: -90.725
Dist. restrs. and SS energy: 12.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -1174.042721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.042721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.909736 (E_RNA)
where:
Base-Base interactions energy: -840.819
where: short stacking energy: -350.206
Base-Backbone interact. energy: 1.453
local terms energy: -350.544107
where:
bonds (distance) C4'-P energy: -66.355
bonds (distance) P-C4' energy: -82.587
flat angles C4'-P-C4' energy: -74.213
flat angles P-C4'-P energy: -47.055
tors. eta vs tors. theta energy: -80.335
Dist. restrs. and SS energy: 15.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1613.593946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.593946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.856989 (E_RNA)
where:
Base-Base interactions energy: -1131.962
where: short stacking energy: -470.144
Base-Backbone interact. energy: -1.978
local terms energy: -482.917417
where:
bonds (distance) C4'-P energy: -86.301
bonds (distance) P-C4' energy: -103.485
flat angles C4'-P-C4' energy: -103.289
flat angles P-C4'-P energy: -60.635
tors. eta vs tors. theta energy: -129.209
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1615.142938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.142938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.890843 (E_RNA)
where:
Base-Base interactions energy: -1136.639
where: short stacking energy: -497.195
Base-Backbone interact. energy: -2.943
local terms energy: -477.309150
where:
bonds (distance) C4'-P energy: -86.851
bonds (distance) P-C4' energy: -88.100
flat angles C4'-P-C4' energy: -99.301
flat angles P-C4'-P energy: -58.990
tors. eta vs tors. theta energy: -144.068
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1514.431703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.431703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.675770 (E_RNA)
where:
Base-Base interactions energy: -1051.502
where: short stacking energy: -441.351
Base-Backbone interact. energy: -3.916
local terms energy: -462.257221
where:
bonds (distance) C4'-P energy: -83.722
bonds (distance) P-C4' energy: -79.452
flat angles C4'-P-C4' energy: -99.952
flat angles P-C4'-P energy: -72.987
tors. eta vs tors. theta energy: -126.144
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1498.347707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.347707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.828183 (E_RNA)
where:
Base-Base interactions energy: -1051.177
where: short stacking energy: -444.400
Base-Backbone interact. energy: -1.791
local terms energy: -448.860639
where:
bonds (distance) C4'-P energy: -81.889
bonds (distance) P-C4' energy: -88.198
flat angles C4'-P-C4' energy: -93.376
flat angles P-C4'-P energy: -61.017
tors. eta vs tors. theta energy: -124.381
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1445.935867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.935867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.976420 (E_RNA)
where:
Base-Base interactions energy: -1020.424
where: short stacking energy: -447.641
Base-Backbone interact. energy: -1.103
local terms energy: -427.449529
where:
bonds (distance) C4'-P energy: -76.717
bonds (distance) P-C4' energy: -72.009
flat angles C4'-P-C4' energy: -98.825
flat angles P-C4'-P energy: -56.420
tors. eta vs tors. theta energy: -123.479
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -1383.425890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.425890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.264530 (E_RNA)
where:
Base-Base interactions energy: -964.024
where: short stacking energy: -404.675
Base-Backbone interact. energy: -0.200
local terms energy: -422.041247
where:
bonds (distance) C4'-P energy: -84.756
bonds (distance) P-C4' energy: -71.643
flat angles C4'-P-C4' energy: -92.208
flat angles P-C4'-P energy: -61.320
tors. eta vs tors. theta energy: -112.114
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -1288.198235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.198235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.438032 (E_RNA)
where:
Base-Base interactions energy: -931.496
where: short stacking energy: -386.455
Base-Backbone interact. energy: 1.485
local terms energy: -376.426947
where:
bonds (distance) C4'-P energy: -46.777
bonds (distance) P-C4' energy: -76.863
flat angles C4'-P-C4' energy: -85.849
flat angles P-C4'-P energy: -60.928
tors. eta vs tors. theta energy: -106.010
Dist. restrs. and SS energy: 18.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -1239.816867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.816867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.870480 (E_RNA)
where:
Base-Base interactions energy: -849.239
where: short stacking energy: -364.695
Base-Backbone interact. energy: 3.355
local terms energy: -406.986604
where:
bonds (distance) C4'-P energy: -73.764
bonds (distance) P-C4' energy: -73.894
flat angles C4'-P-C4' energy: -81.449
flat angles P-C4'-P energy: -75.609
tors. eta vs tors. theta energy: -102.271
Dist. restrs. and SS energy: 13.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -1176.452943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.452943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.607830 (E_RNA)
where:
Base-Base interactions energy: -827.263
where: short stacking energy: -341.824
Base-Backbone interact. energy: 2.009
local terms energy: -368.353845
where:
bonds (distance) C4'-P energy: -69.867
bonds (distance) P-C4' energy: -79.490
flat angles C4'-P-C4' energy: -83.355
flat angles P-C4'-P energy: -56.145
tors. eta vs tors. theta energy: -79.497
Dist. restrs. and SS energy: 17.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -1189.365048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.365048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.174634 (E_RNA)
where:
Base-Base interactions energy: -820.106
where: short stacking energy: -312.137
Base-Backbone interact. energy: 1.408
local terms energy: -375.476964
where:
bonds (distance) C4'-P energy: -71.370
bonds (distance) P-C4' energy: -78.006
flat angles C4'-P-C4' energy: -75.566
flat angles P-C4'-P energy: -59.339
tors. eta vs tors. theta energy: -91.195
Dist. restrs. and SS energy: 4.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1620.980761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.980761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.342592 (E_RNA)
where:
Base-Base interactions energy: -1141.620
where: short stacking energy: -467.984
Base-Backbone interact. energy: -2.151
local terms energy: -479.572026
where:
bonds (distance) C4'-P energy: -90.732
bonds (distance) P-C4' energy: -96.749
flat angles C4'-P-C4' energy: -105.593
flat angles P-C4'-P energy: -65.977
tors. eta vs tors. theta energy: -120.520
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1610.494143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.494143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.850667 (E_RNA)
where:
Base-Base interactions energy: -1134.211
where: short stacking energy: -467.969
Base-Backbone interact. energy: -2.419
local terms energy: -476.220517
where:
bonds (distance) C4'-P energy: -81.645
bonds (distance) P-C4' energy: -86.413
flat angles C4'-P-C4' energy: -103.203
flat angles P-C4'-P energy: -65.096
tors. eta vs tors. theta energy: -139.864
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1526.751990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.751990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.902332 (E_RNA)
where:
Base-Base interactions energy: -1065.419
where: short stacking energy: -462.339
Base-Backbone interact. energy: -3.231
local terms energy: -461.251611
where:
bonds (distance) C4'-P energy: -82.993
bonds (distance) P-C4' energy: -83.297
flat angles C4'-P-C4' energy: -99.049
flat angles P-C4'-P energy: -70.596
tors. eta vs tors. theta energy: -125.316
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1491.897016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.897016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.474938 (E_RNA)
where:
Base-Base interactions energy: -1050.000
where: short stacking energy: -451.237
Base-Backbone interact. energy: -2.072
local terms energy: -443.402955
where:
bonds (distance) C4'-P energy: -90.579
bonds (distance) P-C4' energy: -76.625
flat angles C4'-P-C4' energy: -90.912
flat angles P-C4'-P energy: -55.658
tors. eta vs tors. theta energy: -129.629
Dist. restrs. and SS energy: 3.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1440.359808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.359808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.017879 (E_RNA)
where:
Base-Base interactions energy: -984.342
where: short stacking energy: -418.347
Base-Backbone interact. energy: -1.521
local terms energy: -457.154448
where:
bonds (distance) C4'-P energy: -88.945
bonds (distance) P-C4' energy: -85.252
flat angles C4'-P-C4' energy: -98.706
flat angles P-C4'-P energy: -60.789
tors. eta vs tors. theta energy: -123.462
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -1344.140449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.140449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.448149 (E_RNA)
where:
Base-Base interactions energy: -965.018
where: short stacking energy: -403.424
Base-Backbone interact. energy: -1.451
local terms energy: -394.979521
where:
bonds (distance) C4'-P energy: -77.877
bonds (distance) P-C4' energy: -84.611
flat angles C4'-P-C4' energy: -74.852
flat angles P-C4'-P energy: -48.644
tors. eta vs tors. theta energy: -108.995
Dist. restrs. and SS energy: 17.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -1355.887851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.887851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.128051 (E_RNA)
where:
Base-Base interactions energy: -942.972
where: short stacking energy: -408.894
Base-Backbone interact. energy: -1.913
local terms energy: -417.242969
where:
bonds (distance) C4'-P energy: -69.877
bonds (distance) P-C4' energy: -74.634
flat angles C4'-P-C4' energy: -96.206
flat angles P-C4'-P energy: -58.796
tors. eta vs tors. theta energy: -117.729
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -1239.394267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.394267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.561249 (E_RNA)
where:
Base-Base interactions energy: -869.781
where: short stacking energy: -369.795
Base-Backbone interact. energy: 0.932
local terms energy: -381.712256
where:
bonds (distance) C4'-P energy: -80.664
bonds (distance) P-C4' energy: -66.698
flat angles C4'-P-C4' energy: -83.595
flat angles P-C4'-P energy: -63.585
tors. eta vs tors. theta energy: -87.172
Dist. restrs. and SS energy: 11.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -1202.880157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.880157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.018705 (E_RNA)
where:
Base-Base interactions energy: -850.080
where: short stacking energy: -366.481
Base-Backbone interact. energy: -3.199
local terms energy: -359.739709
where:
bonds (distance) C4'-P energy: -69.500
bonds (distance) P-C4' energy: -72.048
flat angles C4'-P-C4' energy: -80.908
flat angles P-C4'-P energy: -46.243
tors. eta vs tors. theta energy: -91.041
Dist. restrs. and SS energy: 10.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -1153.985553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.985553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.320713 (E_RNA)
where:
Base-Base interactions energy: -813.616
where: short stacking energy: -338.223
Base-Backbone interact. energy: 0.827
local terms energy: -346.532560
where:
bonds (distance) C4'-P energy: -55.711
bonds (distance) P-C4' energy: -69.457
flat angles C4'-P-C4' energy: -86.932
flat angles P-C4'-P energy: -49.533
tors. eta vs tors. theta energy: -84.900
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1643.730415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.730415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.823910 (E_RNA)
where:
Base-Base interactions energy: -1154.087
where: short stacking energy: -477.914
Base-Backbone interact. energy: -1.417
local terms energy: -490.319951
where:
bonds (distance) C4'-P energy: -89.899
bonds (distance) P-C4' energy: -87.425
flat angles C4'-P-C4' energy: -105.269
flat angles P-C4'-P energy: -63.711
tors. eta vs tors. theta energy: -144.017
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1587.259679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.259679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.503558 (E_RNA)
where:
Base-Base interactions energy: -1134.337
where: short stacking energy: -476.949
Base-Backbone interact. energy: -0.868
local terms energy: -454.298491
where:
bonds (distance) C4'-P energy: -77.684
bonds (distance) P-C4' energy: -85.112
flat angles C4'-P-C4' energy: -103.320
flat angles P-C4'-P energy: -56.889
tors. eta vs tors. theta energy: -131.293
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1531.769418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.769418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.746465 (E_RNA)
where:
Base-Base interactions energy: -1055.529
where: short stacking energy: -452.137
Base-Backbone interact. energy: 0.520
local terms energy: -479.737817
where:
bonds (distance) C4'-P energy: -91.464
bonds (distance) P-C4' energy: -94.780
flat angles C4'-P-C4' energy: -92.330
flat angles P-C4'-P energy: -74.807
tors. eta vs tors. theta energy: -126.357
Dist. restrs. and SS energy: 2.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1493.306819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.306819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.668767 (E_RNA)
where:
Base-Base interactions energy: -1044.910
where: short stacking energy: -446.109
Base-Backbone interact. energy: -0.708
local terms energy: -451.051501
where:
bonds (distance) C4'-P energy: -77.499
bonds (distance) P-C4' energy: -90.053
flat angles C4'-P-C4' energy: -94.841
flat angles P-C4'-P energy: -72.119
tors. eta vs tors. theta energy: -116.539
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1364.405569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.405569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.953127 (E_RNA)
where:
Base-Base interactions energy: -968.504
where: short stacking energy: -409.084
Base-Backbone interact. energy: -1.716
local terms energy: -416.732869
where:
bonds (distance) C4'-P energy: -91.182
bonds (distance) P-C4' energy: -80.599
flat angles C4'-P-C4' energy: -85.898
flat angles P-C4'-P energy: -57.329
tors. eta vs tors. theta energy: -101.725
Dist. restrs. and SS energy: 22.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1405.237278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.237278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.211759 (E_RNA)
where:
Base-Base interactions energy: -990.531
where: short stacking energy: -408.620
Base-Backbone interact. energy: 3.560
local terms energy: -420.240530
where:
bonds (distance) C4'-P energy: -80.074
bonds (distance) P-C4' energy: -74.199
flat angles C4'-P-C4' energy: -94.142
flat angles P-C4'-P energy: -57.917
tors. eta vs tors. theta energy: -113.908
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -1355.771811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.901352 (E_RNA)
where:
Base-Base interactions energy: -955.086
where: short stacking energy: -409.177
Base-Backbone interact. energy: -1.372
local terms energy: -402.444123
where:
bonds (distance) C4'-P energy: -70.694
bonds (distance) P-C4' energy: -78.877
flat angles C4'-P-C4' energy: -79.780
flat angles P-C4'-P energy: -62.722
tors. eta vs tors. theta energy: -110.372
Dist. restrs. and SS energy: 3.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -1212.528032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.633979 (E_RNA)
where:
Base-Base interactions energy: -826.668
where: short stacking energy: -357.432
Base-Backbone interact. energy: -0.657
local terms energy: -399.309009
where:
bonds (distance) C4'-P energy: -76.258
bonds (distance) P-C4' energy: -91.869
flat angles C4'-P-C4' energy: -80.605
flat angles P-C4'-P energy: -59.214
tors. eta vs tors. theta energy: -91.363
Dist. restrs. and SS energy: 14.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -1211.893927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.958841 (E_RNA)
where:
Base-Base interactions energy: -843.322
where: short stacking energy: -347.065
Base-Backbone interact. energy: 2.937
local terms energy: -379.573243
where:
bonds (distance) C4'-P energy: -75.405
bonds (distance) P-C4' energy: -81.518
flat angles C4'-P-C4' energy: -88.696
flat angles P-C4'-P energy: -45.234
tors. eta vs tors. theta energy: -88.721
Dist. restrs. and SS energy: 8.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -1220.824063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.824063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.029928 (E_RNA)
where:
Base-Base interactions energy: -868.056
where: short stacking energy: -363.367
Base-Backbone interact. energy: -3.032
local terms energy: -354.941451
where:
bonds (distance) C4'-P energy: -58.569
bonds (distance) P-C4' energy: -62.074
flat angles C4'-P-C4' energy: -76.934
flat angles P-C4'-P energy: -63.869
tors. eta vs tors. theta energy: -93.495
Dist. restrs. and SS energy: 5.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1610.255170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.255170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.636470 (E_RNA)
where:
Base-Base interactions energy: -1116.273
where: short stacking energy: -467.957
Base-Backbone interact. energy: -1.011
local terms energy: -494.352979
where:
bonds (distance) C4'-P energy: -89.846
bonds (distance) P-C4' energy: -100.301
flat angles C4'-P-C4' energy: -104.620
flat angles P-C4'-P energy: -70.786
tors. eta vs tors. theta energy: -128.799
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1601.075700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.075700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.371853 (E_RNA)
where:
Base-Base interactions energy: -1124.500
where: short stacking energy: -461.747
Base-Backbone interact. energy: -2.575
local terms energy: -477.297159
where:
bonds (distance) C4'-P energy: -86.192
bonds (distance) P-C4' energy: -92.856
flat angles C4'-P-C4' energy: -109.162
flat angles P-C4'-P energy: -68.009
tors. eta vs tors. theta energy: -121.078
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1510.267037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.267037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.741641 (E_RNA)
where:
Base-Base interactions energy: -1045.912
where: short stacking energy: -465.262
Base-Backbone interact. energy: -1.519
local terms energy: -470.310338
where:
bonds (distance) C4'-P energy: -88.848
bonds (distance) P-C4' energy: -79.636
flat angles C4'-P-C4' energy: -101.919
flat angles P-C4'-P energy: -65.890
tors. eta vs tors. theta energy: -134.017
Dist. restrs. and SS energy: 7.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1470.062430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.062430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.596937 (E_RNA)
where:
Base-Base interactions energy: -1028.150
where: short stacking energy: -443.771
Base-Backbone interact. energy: -2.811
local terms energy: -441.635973
where:
bonds (distance) C4'-P energy: -77.913
bonds (distance) P-C4' energy: -93.443
flat angles C4'-P-C4' energy: -87.736
flat angles P-C4'-P energy: -57.577
tors. eta vs tors. theta energy: -124.966
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1378.876617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.876617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.672966 (E_RNA)
where:
Base-Base interactions energy: -958.672
where: short stacking energy: -400.047
Base-Backbone interact. energy: -2.929
local terms energy: -435.072408
where:
bonds (distance) C4'-P energy: -74.670
bonds (distance) P-C4' energy: -88.688
flat angles C4'-P-C4' energy: -105.256
flat angles P-C4'-P energy: -65.889
tors. eta vs tors. theta energy: -100.569
Dist. restrs. and SS energy: 17.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -1399.998648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.998648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.388522 (E_RNA)
where:
Base-Base interactions energy: -986.573
where: short stacking energy: -445.122
Base-Backbone interact. energy: -0.974
local terms energy: -416.841470
where:
bonds (distance) C4'-P energy: -70.869
bonds (distance) P-C4' energy: -70.363
flat angles C4'-P-C4' energy: -94.969
flat angles P-C4'-P energy: -54.396
tors. eta vs tors. theta energy: -126.245
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -1347.619013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.619013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.572304 (E_RNA)
where:
Base-Base interactions energy: -947.540
where: short stacking energy: -392.734
Base-Backbone interact. energy: 2.614
local terms energy: -406.646255
where:
bonds (distance) C4'-P energy: -83.369
bonds (distance) P-C4' energy: -79.351
flat angles C4'-P-C4' energy: -83.218
flat angles P-C4'-P energy: -59.972
tors. eta vs tors. theta energy: -100.736
Dist. restrs. and SS energy: 3.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -1225.787293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.787293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.183217 (E_RNA)
where:
Base-Base interactions energy: -867.029
where: short stacking energy: -361.185
Base-Backbone interact. energy: -1.136
local terms energy: -365.018325
where:
bonds (distance) C4'-P energy: -65.577
bonds (distance) P-C4' energy: -80.710
flat angles C4'-P-C4' energy: -79.574
flat angles P-C4'-P energy: -50.531
tors. eta vs tors. theta energy: -88.627
Dist. restrs. and SS energy: 7.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -1227.324609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.324609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.612057 (E_RNA)
where:
Base-Base interactions energy: -864.769
where: short stacking energy: -348.421
Base-Backbone interact. energy: -1.925
local terms energy: -363.918861
where:
bonds (distance) C4'-P energy: -86.821
bonds (distance) P-C4' energy: -67.090
flat angles C4'-P-C4' energy: -74.067
flat angles P-C4'-P energy: -57.955
tors. eta vs tors. theta energy: -77.986
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -1178.833076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.833076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.981936 (E_RNA)
where:
Base-Base interactions energy: -821.934
where: short stacking energy: -346.257
Base-Backbone interact. energy: -0.648
local terms energy: -361.399767
where:
bonds (distance) C4'-P energy: -76.557
bonds (distance) P-C4' energy: -86.468
flat angles C4'-P-C4' energy: -71.335
flat angles P-C4'-P energy: -42.965
tors. eta vs tors. theta energy: -84.076
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1608.062116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.062116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.811124 (E_RNA)
where:
Base-Base interactions energy: -1115.095
where: short stacking energy: -471.046
Base-Backbone interact. energy: -1.786
local terms energy: -493.930554
where:
bonds (distance) C4'-P energy: -95.370
bonds (distance) P-C4' energy: -94.654
flat angles C4'-P-C4' energy: -107.742
flat angles P-C4'-P energy: -68.425
tors. eta vs tors. theta energy: -127.740
Dist. restrs. and SS energy: 2.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1597.485942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.485942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.875922 (E_RNA)
where:
Base-Base interactions energy: -1113.410
where: short stacking energy: -449.919
Base-Backbone interact. energy: -2.396
local terms energy: -487.070243
where:
bonds (distance) C4'-P energy: -96.384
bonds (distance) P-C4' energy: -88.070
flat angles C4'-P-C4' energy: -103.661
flat angles P-C4'-P energy: -67.512
tors. eta vs tors. theta energy: -131.443
Dist. restrs. and SS energy: 5.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1572.021964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.021964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.234617 (E_RNA)
where:
Base-Base interactions energy: -1113.164
where: short stacking energy: -475.631
Base-Backbone interact. energy: -1.879
local terms energy: -459.191565
where:
bonds (distance) C4'-P energy: -76.132
bonds (distance) P-C4' energy: -90.384
flat angles C4'-P-C4' energy: -101.057
flat angles P-C4'-P energy: -58.065
tors. eta vs tors. theta energy: -133.553
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1474.611500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.611500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.986867 (E_RNA)
where:
Base-Base interactions energy: -1012.315
where: short stacking energy: -449.456
Base-Backbone interact. energy: -0.222
local terms energy: -465.449316
where:
bonds (distance) C4'-P energy: -75.753
bonds (distance) P-C4' energy: -92.094
flat angles C4'-P-C4' energy: -103.523
flat angles P-C4'-P energy: -69.863
tors. eta vs tors. theta energy: -124.216
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1436.005221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.149873 (E_RNA)
where:
Base-Base interactions energy: -994.224
where: short stacking energy: -412.870
Base-Backbone interact. energy: -0.696
local terms energy: -443.230228
where:
bonds (distance) C4'-P energy: -85.003
bonds (distance) P-C4' energy: -85.918
flat angles C4'-P-C4' energy: -86.819
flat angles P-C4'-P energy: -66.528
tors. eta vs tors. theta energy: -118.963
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1359.690055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.518134 (E_RNA)
where:
Base-Base interactions energy: -964.439
where: short stacking energy: -411.801
Base-Backbone interact. energy: -2.447
local terms energy: -413.632864
where:
bonds (distance) C4'-P energy: -80.160
bonds (distance) P-C4' energy: -70.207
flat angles C4'-P-C4' energy: -85.831
flat angles P-C4'-P energy: -64.134
tors. eta vs tors. theta energy: -113.301
Dist. restrs. and SS energy: 20.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -1347.213065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.213065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.770211 (E_RNA)
where:
Base-Base interactions energy: -947.784
where: short stacking energy: -405.441
Base-Backbone interact. energy: -1.087
local terms energy: -403.898935
where:
bonds (distance) C4'-P energy: -71.204
bonds (distance) P-C4' energy: -74.125
flat angles C4'-P-C4' energy: -90.847
flat angles P-C4'-P energy: -59.826
tors. eta vs tors. theta energy: -107.896
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -1185.961719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.961719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.994759 (E_RNA)
where:
Base-Base interactions energy: -844.594
where: short stacking energy: -348.033
Base-Backbone interact. energy: -0.337
local terms energy: -353.063383
where:
bonds (distance) C4'-P energy: -72.450
bonds (distance) P-C4' energy: -79.476
flat angles C4'-P-C4' energy: -73.586
flat angles P-C4'-P energy: -41.405
tors. eta vs tors. theta energy: -86.146
Dist. restrs. and SS energy: 12.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -1201.801537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.801537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.004337 (E_RNA)
where:
Base-Base interactions energy: -839.860
where: short stacking energy: -365.447
Base-Backbone interact. energy: 0.733
local terms energy: -369.877434
where:
bonds (distance) C4'-P energy: -73.810
bonds (distance) P-C4' energy: -62.135
flat angles C4'-P-C4' energy: -89.304
flat angles P-C4'-P energy: -53.336
tors. eta vs tors. theta energy: -91.292
Dist. restrs. and SS energy: 7.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -1217.299274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.299274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.159572 (E_RNA)
where:
Base-Base interactions energy: -863.775
where: short stacking energy: -346.555
Base-Backbone interact. energy: 2.504
local terms energy: -364.888927
where:
bonds (distance) C4'-P energy: -67.369
bonds (distance) P-C4' energy: -78.477
flat angles C4'-P-C4' energy: -79.264
flat angles P-C4'-P energy: -49.357
tors. eta vs tors. theta energy: -90.422
Dist. restrs. and SS energy: 8.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1599.154015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.273958 (E_RNA)
where:
Base-Base interactions energy: -1131.864
where: short stacking energy: -480.945
Base-Backbone interact. energy: -3.475
local terms energy: -465.935327
where:
bonds (distance) C4'-P energy: -96.328
bonds (distance) P-C4' energy: -89.480
flat angles C4'-P-C4' energy: -94.148
flat angles P-C4'-P energy: -61.190
tors. eta vs tors. theta energy: -124.790
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1575.412242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.412242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.307065 (E_RNA)
where:
Base-Base interactions energy: -1098.347
where: short stacking energy: -484.541
Base-Backbone interact. energy: -2.960
local terms energy: -477.000568
where:
bonds (distance) C4'-P energy: -81.636
bonds (distance) P-C4' energy: -97.514
flat angles C4'-P-C4' energy: -99.308
flat angles P-C4'-P energy: -59.509
tors. eta vs tors. theta energy: -139.033
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1550.371947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.371947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.523368 (E_RNA)
where:
Base-Base interactions energy: -1099.712
where: short stacking energy: -481.218
Base-Backbone interact. energy: -0.195
local terms energy: -453.616281
where:
bonds (distance) C4'-P energy: -87.409
bonds (distance) P-C4' energy: -71.196
flat angles C4'-P-C4' energy: -95.025
flat angles P-C4'-P energy: -63.584
tors. eta vs tors. theta energy: -136.402
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1475.707329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.707329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.291612 (E_RNA)
where:
Base-Base interactions energy: -1026.892
where: short stacking energy: -436.578
Base-Backbone interact. energy: -2.215
local terms energy: -449.184179
where:
bonds (distance) C4'-P energy: -85.134
bonds (distance) P-C4' energy: -73.729
flat angles C4'-P-C4' energy: -100.737
flat angles P-C4'-P energy: -68.322
tors. eta vs tors. theta energy: -121.263
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1423.400624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.400624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.754211 (E_RNA)
where:
Base-Base interactions energy: -979.567
where: short stacking energy: -403.644
Base-Backbone interact. energy: -1.074
local terms energy: -446.112480
where:
bonds (distance) C4'-P energy: -86.473
bonds (distance) P-C4' energy: -87.599
flat angles C4'-P-C4' energy: -101.365
flat angles P-C4'-P energy: -58.753
tors. eta vs tors. theta energy: -111.923
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1427.423791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.423791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.391915 (E_RNA)
where:
Base-Base interactions energy: -999.851
where: short stacking energy: -423.730
Base-Backbone interact. energy: -1.769
local terms energy: -427.772170
where:
bonds (distance) C4'-P energy: -78.075
bonds (distance) P-C4' energy: -82.165
flat angles C4'-P-C4' energy: -97.079
flat angles P-C4'-P energy: -57.008
tors. eta vs tors. theta energy: -113.447
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -1318.098103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.098103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.030127 (E_RNA)
where:
Base-Base interactions energy: -945.810
where: short stacking energy: -399.100
Base-Backbone interact. energy: -1.550
local terms energy: -391.670450
where:
bonds (distance) C4'-P energy: -68.181
bonds (distance) P-C4' energy: -82.388
flat angles C4'-P-C4' energy: -74.812
flat angles P-C4'-P energy: -60.736
tors. eta vs tors. theta energy: -105.553
Dist. restrs. and SS energy: 20.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -1183.066889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.066889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.530985 (E_RNA)
where:
Base-Base interactions energy: -826.503
where: short stacking energy: -340.938
Base-Backbone interact. energy: -2.537
local terms energy: -367.490940
where:
bonds (distance) C4'-P energy: -68.406
bonds (distance) P-C4' energy: -83.451
flat angles C4'-P-C4' energy: -88.148
flat angles P-C4'-P energy: -52.962
tors. eta vs tors. theta energy: -74.524
Dist. restrs. and SS energy: 13.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -1177.219311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.219311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.675356 (E_RNA)
where:
Base-Base interactions energy: -865.471
where: short stacking energy: -337.906
Base-Backbone interact. energy: 1.643
local terms energy: -321.847241
where:
bonds (distance) C4'-P energy: -70.981
bonds (distance) P-C4' energy: -66.017
flat angles C4'-P-C4' energy: -62.859
flat angles P-C4'-P energy: -40.965
tors. eta vs tors. theta energy: -81.025
Dist. restrs. and SS energy: 8.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -1112.789438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.789438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.514535 (E_RNA)
where:
Base-Base interactions energy: -772.520
where: short stacking energy: -321.656
Base-Backbone interact. energy: -2.890
local terms energy: -347.104300
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -86.417
flat angles C4'-P-C4' energy: -77.913
flat angles P-C4'-P energy: -51.975
tors. eta vs tors. theta energy: -75.431
Dist. restrs. and SS energy: 9.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1621.313442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.313442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.057639 (E_RNA)
where:
Base-Base interactions energy: -1147.065
where: short stacking energy: -484.248
Base-Backbone interact. energy: -3.032
local terms energy: -477.961087
where:
bonds (distance) C4'-P energy: -87.251
bonds (distance) P-C4' energy: -82.823
flat angles C4'-P-C4' energy: -105.905
flat angles P-C4'-P energy: -62.297
tors. eta vs tors. theta energy: -139.686
Dist. restrs. and SS energy: 6.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1561.073548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.073548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.723432 (E_RNA)
where:
Base-Base interactions energy: -1082.837
where: short stacking energy: -458.713
Base-Backbone interact. energy: -2.474
local terms energy: -477.412258
where:
bonds (distance) C4'-P energy: -77.104
bonds (distance) P-C4' energy: -91.426
flat angles C4'-P-C4' energy: -103.529
flat angles P-C4'-P energy: -72.519
tors. eta vs tors. theta energy: -132.835
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1566.033974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.033974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.150954 (E_RNA)
where:
Base-Base interactions energy: -1095.617
where: short stacking energy: -452.415
Base-Backbone interact. energy: -2.174
local terms energy: -470.360113
where:
bonds (distance) C4'-P energy: -88.079
bonds (distance) P-C4' energy: -87.382
flat angles C4'-P-C4' energy: -97.294
flat angles P-C4'-P energy: -65.269
tors. eta vs tors. theta energy: -132.336
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1479.789308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.789308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.788498 (E_RNA)
where:
Base-Base interactions energy: -1045.181
where: short stacking energy: -426.931
Base-Backbone interact. energy: -0.781
local terms energy: -438.825820
where:
bonds (distance) C4'-P energy: -78.011
bonds (distance) P-C4' energy: -81.233
flat angles C4'-P-C4' energy: -103.404
flat angles P-C4'-P energy: -58.743
tors. eta vs tors. theta energy: -117.434
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1488.372683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.372683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.015724 (E_RNA)
where:
Base-Base interactions energy: -1038.068
where: short stacking energy: -439.429
Base-Backbone interact. energy: -0.893
local terms energy: -451.054736
where:
bonds (distance) C4'-P energy: -83.740
bonds (distance) P-C4' energy: -80.174
flat angles C4'-P-C4' energy: -94.236
flat angles P-C4'-P energy: -61.637
tors. eta vs tors. theta energy: -131.268
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1412.312821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.312821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.208393 (E_RNA)
where:
Base-Base interactions energy: -979.554
where: short stacking energy: -412.978
Base-Backbone interact. energy: -1.636
local terms energy: -435.018473
where:
bonds (distance) C4'-P energy: -73.571
bonds (distance) P-C4' energy: -83.304
flat angles C4'-P-C4' energy: -97.462
flat angles P-C4'-P energy: -57.499
tors. eta vs tors. theta energy: -123.182
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -1298.638861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.638861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.214065 (E_RNA)
where:
Base-Base interactions energy: -937.744
where: short stacking energy: -399.704
Base-Backbone interact. energy: 1.124
local terms energy: -382.594836
where:
bonds (distance) C4'-P energy: -61.552
bonds (distance) P-C4' energy: -69.137
flat angles C4'-P-C4' energy: -88.907
flat angles P-C4'-P energy: -56.175
tors. eta vs tors. theta energy: -106.823
Dist. restrs. and SS energy: 20.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -1209.929357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.929357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.546383 (E_RNA)
where:
Base-Base interactions energy: -860.823
where: short stacking energy: -349.437
Base-Backbone interact. energy: 8.401
local terms energy: -368.124649
where:
bonds (distance) C4'-P energy: -73.628
bonds (distance) P-C4' energy: -76.409
flat angles C4'-P-C4' energy: -78.721
flat angles P-C4'-P energy: -58.559
tors. eta vs tors. theta energy: -80.807
Dist. restrs. and SS energy: 10.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -1199.418074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.418074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.952013 (E_RNA)
where:
Base-Base interactions energy: -837.739
where: short stacking energy: -347.827
Base-Backbone interact. energy: -2.357
local terms energy: -367.856101
where:
bonds (distance) C4'-P energy: -69.784
bonds (distance) P-C4' energy: -92.268
flat angles C4'-P-C4' energy: -69.084
flat angles P-C4'-P energy: -58.079
tors. eta vs tors. theta energy: -78.641
Dist. restrs. and SS energy: 8.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -1146.761360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.761360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.237088 (E_RNA)
where:
Base-Base interactions energy: -795.544
where: short stacking energy: -327.474
Base-Backbone interact. energy: -2.639
local terms energy: -355.053591
where:
bonds (distance) C4'-P energy: -75.426
bonds (distance) P-C4' energy: -83.564
flat angles C4'-P-C4' energy: -64.889
flat angles P-C4'-P energy: -38.715
tors. eta vs tors. theta energy: -92.460
Dist. restrs. and SS energy: 6.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1630.480490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.480490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.640263 (E_RNA)
where:
Base-Base interactions energy: -1137.944
where: short stacking energy: -473.531
Base-Backbone interact. energy: -0.243
local terms energy: -495.453269
where:
bonds (distance) C4'-P energy: -80.701
bonds (distance) P-C4' energy: -98.962
flat angles C4'-P-C4' energy: -103.862
flat angles P-C4'-P energy: -75.121
tors. eta vs tors. theta energy: -136.806
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1613.085958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.085958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.673810 (E_RNA)
where:
Base-Base interactions energy: -1133.390
where: short stacking energy: -485.171
Base-Backbone interact. energy: 2.748
local terms energy: -485.032065
where:
bonds (distance) C4'-P energy: -91.669
bonds (distance) P-C4' energy: -95.546
flat angles C4'-P-C4' energy: -92.388
flat angles P-C4'-P energy: -60.993
tors. eta vs tors. theta energy: -144.435
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1577.190704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.190704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.087500 (E_RNA)
where:
Base-Base interactions energy: -1086.992
where: short stacking energy: -477.431
Base-Backbone interact. energy: -0.978
local terms energy: -491.118069
where:
bonds (distance) C4'-P energy: -89.564
bonds (distance) P-C4' energy: -87.763
flat angles C4'-P-C4' energy: -101.648
flat angles P-C4'-P energy: -68.229
tors. eta vs tors. theta energy: -143.914
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1500.472222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.472222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.847172 (E_RNA)
where:
Base-Base interactions energy: -1051.350
where: short stacking energy: -430.911
Base-Backbone interact. energy: -3.844
local terms energy: -446.653756
where:
bonds (distance) C4'-P energy: -76.465
bonds (distance) P-C4' energy: -101.031
flat angles C4'-P-C4' energy: -91.768
flat angles P-C4'-P energy: -57.025
tors. eta vs tors. theta energy: -120.365
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1448.149941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.353292 (E_RNA)
where:
Base-Base interactions energy: -1003.057
where: short stacking energy: -444.249
Base-Backbone interact. energy: -3.110
local terms energy: -444.186649
where:
bonds (distance) C4'-P energy: -70.403
bonds (distance) P-C4' energy: -88.190
flat angles C4'-P-C4' energy: -96.688
flat angles P-C4'-P energy: -59.132
tors. eta vs tors. theta energy: -129.775
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1406.495484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.495484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.808816 (E_RNA)
where:
Base-Base interactions energy: -969.416
where: short stacking energy: -407.311
Base-Backbone interact. energy: -1.953
local terms energy: -438.439945
where:
bonds (distance) C4'-P energy: -74.915
bonds (distance) P-C4' energy: -88.973
flat angles C4'-P-C4' energy: -97.226
flat angles P-C4'-P energy: -59.765
tors. eta vs tors. theta energy: -117.562
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -1323.380586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.380586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.927211 (E_RNA)
where:
Base-Base interactions energy: -953.938
where: short stacking energy: -392.780
Base-Backbone interact. energy: -2.400
local terms energy: -383.589254
where:
bonds (distance) C4'-P energy: -59.550
bonds (distance) P-C4' energy: -70.136
flat angles C4'-P-C4' energy: -89.072
flat angles P-C4'-P energy: -61.483
tors. eta vs tors. theta energy: -103.349
Dist. restrs. and SS energy: 16.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -1173.773694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.773694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.254943 (E_RNA)
where:
Base-Base interactions energy: -809.332
where: short stacking energy: -345.872
Base-Backbone interact. energy: -1.219
local terms energy: -375.703956
where:
bonds (distance) C4'-P energy: -68.244
bonds (distance) P-C4' energy: -77.006
flat angles C4'-P-C4' energy: -95.822
flat angles P-C4'-P energy: -43.858
tors. eta vs tors. theta energy: -90.775
Dist. restrs. and SS energy: 12.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -1181.848280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.848280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.415567 (E_RNA)
where:
Base-Base interactions energy: -853.568
where: short stacking energy: -343.276
Base-Backbone interact. energy: 0.780
local terms energy: -337.627560
where:
bonds (distance) C4'-P energy: -74.695
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -83.180
flat angles P-C4'-P energy: -40.919
tors. eta vs tors. theta energy: -76.614
Dist. restrs. and SS energy: 8.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -1127.021828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.021828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.060836 (E_RNA)
where:
Base-Base interactions energy: -796.819
where: short stacking energy: -343.914
Base-Backbone interact. energy: -0.480
local terms energy: -338.762229
where:
bonds (distance) C4'-P energy: -53.540
bonds (distance) P-C4' energy: -64.727
flat angles C4'-P-C4' energy: -85.882
flat angles P-C4'-P energy: -50.091
tors. eta vs tors. theta energy: -84.522
Dist. restrs. and SS energy: 9.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1632.256216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.915414 (E_RNA)
where:
Base-Base interactions energy: -1144.598
where: short stacking energy: -508.622
Base-Backbone interact. energy: -2.650
local terms energy: -486.667720
where:
bonds (distance) C4'-P energy: -92.091
bonds (distance) P-C4' energy: -90.525
flat angles C4'-P-C4' energy: -96.555
flat angles P-C4'-P energy: -70.700
tors. eta vs tors. theta energy: -136.798
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1614.148032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.148032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.987089 (E_RNA)
where:
Base-Base interactions energy: -1130.865
where: short stacking energy: -486.094
Base-Backbone interact. energy: -2.804
local terms energy: -483.317621
where:
bonds (distance) C4'-P energy: -79.592
bonds (distance) P-C4' energy: -92.136
flat angles C4'-P-C4' energy: -102.422
flat angles P-C4'-P energy: -64.546
tors. eta vs tors. theta energy: -144.622
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1536.897102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.897102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.875271 (E_RNA)
where:
Base-Base interactions energy: -1089.976
where: short stacking energy: -456.581
Base-Backbone interact. energy: -1.909
local terms energy: -446.989855
where:
bonds (distance) C4'-P energy: -87.153
bonds (distance) P-C4' energy: -82.105
flat angles C4'-P-C4' energy: -93.466
flat angles P-C4'-P energy: -67.105
tors. eta vs tors. theta energy: -117.161
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1476.826392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.826392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.948934 (E_RNA)
where:
Base-Base interactions energy: -1058.894
where: short stacking energy: -444.015
Base-Backbone interact. energy: -1.189
local terms energy: -419.865006
where:
bonds (distance) C4'-P energy: -86.676
bonds (distance) P-C4' energy: -72.464
flat angles C4'-P-C4' energy: -93.496
flat angles P-C4'-P energy: -54.671
tors. eta vs tors. theta energy: -112.558
Dist. restrs. and SS energy: 3.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1478.992331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.992331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.177929 (E_RNA)
where:
Base-Base interactions energy: -1046.692
where: short stacking energy: -434.119
Base-Backbone interact. energy: -1.665
local terms energy: -433.820686
where:
bonds (distance) C4'-P energy: -82.614
bonds (distance) P-C4' energy: -80.973
flat angles C4'-P-C4' energy: -91.223
flat angles P-C4'-P energy: -61.521
tors. eta vs tors. theta energy: -117.489
Dist. restrs. and SS energy: 3.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1389.454957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.454957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.395849 (E_RNA)
where:
Base-Base interactions energy: -969.569
where: short stacking energy: -406.875
Base-Backbone interact. energy: -1.044
local terms energy: -422.782214
where:
bonds (distance) C4'-P energy: -69.668
bonds (distance) P-C4' energy: -88.902
flat angles C4'-P-C4' energy: -88.793
flat angles P-C4'-P energy: -61.377
tors. eta vs tors. theta energy: -114.042
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -1328.413094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.413094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.529395 (E_RNA)
where:
Base-Base interactions energy: -927.125
where: short stacking energy: -401.287
Base-Backbone interact. energy: 0.383
local terms energy: -413.787319
where:
bonds (distance) C4'-P energy: -87.056
bonds (distance) P-C4' energy: -78.096
flat angles C4'-P-C4' energy: -76.537
flat angles P-C4'-P energy: -70.450
tors. eta vs tors. theta energy: -101.649
Dist. restrs. and SS energy: 12.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -1196.205653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.205653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.138841 (E_RNA)
where:
Base-Base interactions energy: -829.304
where: short stacking energy: -343.092
Base-Backbone interact. energy: -0.514
local terms energy: -377.321183
where:
bonds (distance) C4'-P energy: -74.739
bonds (distance) P-C4' energy: -83.159
flat angles C4'-P-C4' energy: -64.783
flat angles P-C4'-P energy: -61.776
tors. eta vs tors. theta energy: -92.864
Dist. restrs. and SS energy: 10.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -1184.065647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.065647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.333833 (E_RNA)
where:
Base-Base interactions energy: -816.116
where: short stacking energy: -339.803
Base-Backbone interact. energy: -0.995
local terms energy: -376.223407
where:
bonds (distance) C4'-P energy: -70.717
bonds (distance) P-C4' energy: -82.842
flat angles C4'-P-C4' energy: -82.992
flat angles P-C4'-P energy: -52.997
tors. eta vs tors. theta energy: -86.676
Dist. restrs. and SS energy: 9.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -1140.054325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.054325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.931288 (E_RNA)
where:
Base-Base interactions energy: -785.942
where: short stacking energy: -346.484
Base-Backbone interact. energy: 0.032
local terms energy: -363.021264
where:
bonds (distance) C4'-P energy: -53.658
bonds (distance) P-C4' energy: -69.903
flat angles C4'-P-C4' energy: -100.252
flat angles P-C4'-P energy: -42.871
tors. eta vs tors. theta energy: -96.337
Dist. restrs. and SS energy: 8.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1646.592544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.592544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.152740 (E_RNA)
where:
Base-Base interactions energy: -1154.286
where: short stacking energy: -503.095
Base-Backbone interact. energy: -2.906
local terms energy: -490.960703
where:
bonds (distance) C4'-P energy: -90.336
bonds (distance) P-C4' energy: -79.805
flat angles C4'-P-C4' energy: -109.623
flat angles P-C4'-P energy: -65.002
tors. eta vs tors. theta energy: -146.195
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1609.896241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.896241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.620697 (E_RNA)
where:
Base-Base interactions energy: -1128.074
where: short stacking energy: -483.422
Base-Backbone interact. energy: -2.211
local terms energy: -484.336083
where:
bonds (distance) C4'-P energy: -85.547
bonds (distance) P-C4' energy: -89.480
flat angles C4'-P-C4' energy: -103.916
flat angles P-C4'-P energy: -64.812
tors. eta vs tors. theta energy: -140.581
Dist. restrs. and SS energy: 4.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1532.436495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.436495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.002809 (E_RNA)
where:
Base-Base interactions energy: -1065.231
where: short stacking energy: -482.976
Base-Backbone interact. energy: -1.807
local terms energy: -467.965594
where:
bonds (distance) C4'-P energy: -82.509
bonds (distance) P-C4' energy: -79.806
flat angles C4'-P-C4' energy: -98.033
flat angles P-C4'-P energy: -72.599
tors. eta vs tors. theta energy: -135.019
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1487.273092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.273092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.738987 (E_RNA)
where:
Base-Base interactions energy: -1065.545
where: short stacking energy: -439.231
Base-Backbone interact. energy: -2.365
local terms energy: -421.828262
where:
bonds (distance) C4'-P energy: -70.069
bonds (distance) P-C4' energy: -82.709
flat angles C4'-P-C4' energy: -99.250
flat angles P-C4'-P energy: -54.670
tors. eta vs tors. theta energy: -115.129
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1449.697852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.697852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.983793 (E_RNA)
where:
Base-Base interactions energy: -1022.496
where: short stacking energy: -438.249
Base-Backbone interact. energy: -2.407
local terms energy: -427.081422
where:
bonds (distance) C4'-P energy: -75.367
bonds (distance) P-C4' energy: -83.048
flat angles C4'-P-C4' energy: -86.288
flat angles P-C4'-P energy: -61.398
tors. eta vs tors. theta energy: -120.980
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1398.552786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.877002 (E_RNA)
where:
Base-Base interactions energy: -983.817
where: short stacking energy: -402.971
Base-Backbone interact. energy: -0.593
local terms energy: -416.467135
where:
bonds (distance) C4'-P energy: -90.163
bonds (distance) P-C4' energy: -61.390
flat angles C4'-P-C4' energy: -90.927
flat angles P-C4'-P energy: -64.221
tors. eta vs tors. theta energy: -109.767
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -1280.487624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.487624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.696528 (E_RNA)
where:
Base-Base interactions energy: -899.972
where: short stacking energy: -365.951
Base-Backbone interact. energy: -2.521
local terms energy: -390.203511
where:
bonds (distance) C4'-P energy: -66.160
bonds (distance) P-C4' energy: -83.946
flat angles C4'-P-C4' energy: -89.524
flat angles P-C4'-P energy: -60.291
tors. eta vs tors. theta energy: -90.283
Dist. restrs. and SS energy: 12.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -1201.796706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.796706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.580444 (E_RNA)
where:
Base-Base interactions energy: -852.763
where: short stacking energy: -374.026
Base-Backbone interact. energy: -0.526
local terms energy: -359.291389
where:
bonds (distance) C4'-P energy: -64.305
bonds (distance) P-C4' energy: -67.577
flat angles C4'-P-C4' energy: -81.058
flat angles P-C4'-P energy: -55.281
tors. eta vs tors. theta energy: -91.070
Dist. restrs. and SS energy: 10.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -1216.626857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.626857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.677725 (E_RNA)
where:
Base-Base interactions energy: -861.992
where: short stacking energy: -345.316
Base-Backbone interact. energy: -3.049
local terms energy: -358.636453
where:
bonds (distance) C4'-P energy: -68.030
bonds (distance) P-C4' energy: -75.584
flat angles C4'-P-C4' energy: -64.355
flat angles P-C4'-P energy: -60.013
tors. eta vs tors. theta energy: -90.655
Dist. restrs. and SS energy: 7.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -1188.423284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.423284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.124177 (E_RNA)
where:
Base-Base interactions energy: -818.627
where: short stacking energy: -350.611
Base-Backbone interact. energy: 2.017
local terms energy: -377.513381
where:
bonds (distance) C4'-P energy: -66.055
bonds (distance) P-C4' energy: -77.437
flat angles C4'-P-C4' energy: -83.279
flat angles P-C4'-P energy: -61.028
tors. eta vs tors. theta energy: -89.714
Dist. restrs. and SS energy: 5.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1656.081870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.081870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.942692 (E_RNA)
where:
Base-Base interactions energy: -1144.896
where: short stacking energy: -515.547
Base-Backbone interact. energy: -5.064
local terms energy: -508.982693
where:
bonds (distance) C4'-P energy: -91.754
bonds (distance) P-C4' energy: -105.069
flat angles C4'-P-C4' energy: -104.005
flat angles P-C4'-P energy: -65.797
tors. eta vs tors. theta energy: -142.358
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1593.230631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.230631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.299732 (E_RNA)
where:
Base-Base interactions energy: -1117.755
where: short stacking energy: -461.546
Base-Backbone interact. energy: -3.186
local terms energy: -474.359496
where:
bonds (distance) C4'-P energy: -83.636
bonds (distance) P-C4' energy: -95.086
flat angles C4'-P-C4' energy: -99.158
flat angles P-C4'-P energy: -65.131
tors. eta vs tors. theta energy: -131.349
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1528.895920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.895920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.874606 (E_RNA)
where:
Base-Base interactions energy: -1072.465
where: short stacking energy: -468.585
Base-Backbone interact. energy: -3.123
local terms energy: -454.286856
where:
bonds (distance) C4'-P energy: -72.879
bonds (distance) P-C4' energy: -93.027
flat angles C4'-P-C4' energy: -93.530
flat angles P-C4'-P energy: -68.192
tors. eta vs tors. theta energy: -126.659
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1477.893166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.893166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.211695 (E_RNA)
where:
Base-Base interactions energy: -1023.685
where: short stacking energy: -423.950
Base-Backbone interact. energy: -2.948
local terms energy: -453.579311
where:
bonds (distance) C4'-P energy: -75.397
bonds (distance) P-C4' energy: -97.101
flat angles C4'-P-C4' energy: -97.135
flat angles P-C4'-P energy: -70.182
tors. eta vs tors. theta energy: -113.764
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1478.038346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.955599 (E_RNA)
where:
Base-Base interactions energy: -1013.344
where: short stacking energy: -437.053
Base-Backbone interact. energy: -1.640
local terms energy: -463.971667
where:
bonds (distance) C4'-P energy: -98.699
bonds (distance) P-C4' energy: -79.940
flat angles C4'-P-C4' energy: -102.630
flat angles P-C4'-P energy: -60.847
tors. eta vs tors. theta energy: -121.855
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1385.113400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.113400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.575470 (E_RNA)
where:
Base-Base interactions energy: -984.189
where: short stacking energy: -412.430
Base-Backbone interact. energy: 0.477
local terms energy: -402.863168
where:
bonds (distance) C4'-P energy: -66.824
bonds (distance) P-C4' energy: -82.288
flat angles C4'-P-C4' energy: -86.911
flat angles P-C4'-P energy: -60.147
tors. eta vs tors. theta energy: -106.694
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -1317.544454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.544454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.842677 (E_RNA)
where:
Base-Base interactions energy: -912.385
where: short stacking energy: -402.432
Base-Backbone interact. energy: -3.750
local terms energy: -416.707603
where:
bonds (distance) C4'-P energy: -76.879
bonds (distance) P-C4' energy: -73.052
flat angles C4'-P-C4' energy: -96.483
flat angles P-C4'-P energy: -59.210
tors. eta vs tors. theta energy: -111.083
Dist. restrs. and SS energy: 15.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -1196.059883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.059883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.032587 (E_RNA)
where:
Base-Base interactions energy: -848.704
where: short stacking energy: -361.451
Base-Backbone interact. energy: -0.567
local terms energy: -364.761512
where:
bonds (distance) C4'-P energy: -73.460
bonds (distance) P-C4' energy: -65.082
flat angles C4'-P-C4' energy: -79.134
flat angles P-C4'-P energy: -47.387
tors. eta vs tors. theta energy: -99.698
Dist. restrs. and SS energy: 17.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -1279.332706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.332706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.579354 (E_RNA)
where:
Base-Base interactions energy: -923.697
where: short stacking energy: -380.717
Base-Backbone interact. energy: 0.418
local terms energy: -358.299861
where:
bonds (distance) C4'-P energy: -70.260
bonds (distance) P-C4' energy: -69.258
flat angles C4'-P-C4' energy: -72.374
flat angles P-C4'-P energy: -46.755
tors. eta vs tors. theta energy: -99.653
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -1208.233655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.071940 (E_RNA)
where:
Base-Base interactions energy: -850.867
where: short stacking energy: -364.433
Base-Backbone interact. energy: -1.820
local terms energy: -365.384651
where:
bonds (distance) C4'-P energy: -68.361
bonds (distance) P-C4' energy: -67.360
flat angles C4'-P-C4' energy: -78.880
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -103.776
Dist. restrs. and SS energy: 9.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1645.980659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.274708 (E_RNA)
where:
Base-Base interactions energy: -1150.798
where: short stacking energy: -496.961
Base-Backbone interact. energy: -1.430
local terms energy: -496.047039
where:
bonds (distance) C4'-P energy: -91.623
bonds (distance) P-C4' energy: -89.440
flat angles C4'-P-C4' energy: -109.696
flat angles P-C4'-P energy: -62.682
tors. eta vs tors. theta energy: -142.606
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1585.155195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.155195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.722568 (E_RNA)
where:
Base-Base interactions energy: -1100.949
where: short stacking energy: -471.427
Base-Backbone interact. energy: -0.868
local terms energy: -486.906379
where:
bonds (distance) C4'-P energy: -84.267
bonds (distance) P-C4' energy: -93.966
flat angles C4'-P-C4' energy: -107.557
flat angles P-C4'-P energy: -64.736
tors. eta vs tors. theta energy: -136.380
Dist. restrs. and SS energy: 3.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1535.477150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.477150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.774339 (E_RNA)
where:
Base-Base interactions energy: -1069.654
where: short stacking energy: -438.998
Base-Backbone interact. energy: -1.498
local terms energy: -470.622544
where:
bonds (distance) C4'-P energy: -88.780
bonds (distance) P-C4' energy: -87.526
flat angles C4'-P-C4' energy: -96.457
flat angles P-C4'-P energy: -70.579
tors. eta vs tors. theta energy: -127.281
Dist. restrs. and SS energy: 6.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1489.521145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.325278 (E_RNA)
where:
Base-Base interactions energy: -1039.509
where: short stacking energy: -429.112
Base-Backbone interact. energy: 0.045
local terms energy: -451.861560
where:
bonds (distance) C4'-P energy: -87.903
bonds (distance) P-C4' energy: -77.799
flat angles C4'-P-C4' energy: -96.235
flat angles P-C4'-P energy: -65.773
tors. eta vs tors. theta energy: -124.152
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1441.228889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.228889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.577916 (E_RNA)
where:
Base-Base interactions energy: -1028.376
where: short stacking energy: -413.650
Base-Backbone interact. energy: -1.832
local terms energy: -412.369914
where:
bonds (distance) C4'-P energy: -81.948
bonds (distance) P-C4' energy: -72.482
flat angles C4'-P-C4' energy: -89.636
flat angles P-C4'-P energy: -54.680
tors. eta vs tors. theta energy: -113.624
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1382.807293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.807293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.024725 (E_RNA)
where:
Base-Base interactions energy: -967.302
where: short stacking energy: -415.145
Base-Backbone interact. energy: -1.903
local terms energy: -415.819776
where:
bonds (distance) C4'-P energy: -72.564
bonds (distance) P-C4' energy: -89.815
flat angles C4'-P-C4' energy: -88.867
flat angles P-C4'-P energy: -57.186
tors. eta vs tors. theta energy: -107.387
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -1290.053493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.053493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.871392 (E_RNA)
where:
Base-Base interactions energy: -954.138
where: short stacking energy: -392.037
Base-Backbone interact. energy: 0.287
local terms energy: -354.021009
where:
bonds (distance) C4'-P energy: -54.473
bonds (distance) P-C4' energy: -70.618
flat angles C4'-P-C4' energy: -79.754
flat angles P-C4'-P energy: -40.570
tors. eta vs tors. theta energy: -108.607
Dist. restrs. and SS energy: 17.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -1308.797315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.797315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.017726 (E_RNA)
where:
Base-Base interactions energy: -922.995
where: short stacking energy: -373.595
Base-Backbone interact. energy: 5.569
local terms energy: -394.592155
where:
bonds (distance) C4'-P energy: -68.739
bonds (distance) P-C4' energy: -96.696
flat angles C4'-P-C4' energy: -84.844
flat angles P-C4'-P energy: -54.435
tors. eta vs tors. theta energy: -89.879
Dist. restrs. and SS energy: 3.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -1179.743660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.743660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.129085 (E_RNA)
where:
Base-Base interactions energy: -838.790
where: short stacking energy: -363.364
Base-Backbone interact. energy: 0.228
local terms energy: -356.566810
where:
bonds (distance) C4'-P energy: -77.318
bonds (distance) P-C4' energy: -69.610
flat angles C4'-P-C4' energy: -75.755
flat angles P-C4'-P energy: -47.262
tors. eta vs tors. theta energy: -86.622
Dist. restrs. and SS energy: 15.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -1149.126194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.126194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.823415 (E_RNA)
where:
Base-Base interactions energy: -820.114
where: short stacking energy: -345.954
Base-Backbone interact. energy: 2.375
local terms energy: -340.084702
where:
bonds (distance) C4'-P energy: -55.913
bonds (distance) P-C4' energy: -70.968
flat angles C4'-P-C4' energy: -74.911
flat angles P-C4'-P energy: -48.742
tors. eta vs tors. theta energy: -89.551
Dist. restrs. and SS energy: 8.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1658.140713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.140713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.045054 (E_RNA)
where:
Base-Base interactions energy: -1152.780
where: short stacking energy: -500.611
Base-Backbone interact. energy: -3.349
local terms energy: -504.915375
where:
bonds (distance) C4'-P energy: -89.571
bonds (distance) P-C4' energy: -86.936
flat angles C4'-P-C4' energy: -106.111
flat angles P-C4'-P energy: -67.804
tors. eta vs tors. theta energy: -154.493
Dist. restrs. and SS energy: 2.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1585.852243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.852243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.903207 (E_RNA)
where:
Base-Base interactions energy: -1111.621
where: short stacking energy: -470.438
Base-Backbone interact. energy: 0.560
local terms energy: -477.842108
where:
bonds (distance) C4'-P energy: -86.079
bonds (distance) P-C4' energy: -89.376
flat angles C4'-P-C4' energy: -102.687
flat angles P-C4'-P energy: -63.459
tors. eta vs tors. theta energy: -136.240
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1547.578961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.578961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.618547 (E_RNA)
where:
Base-Base interactions energy: -1072.636
where: short stacking energy: -454.713
Base-Backbone interact. energy: -3.510
local terms energy: -473.472935
where:
bonds (distance) C4'-P energy: -85.352
bonds (distance) P-C4' energy: -89.864
flat angles C4'-P-C4' energy: -106.854
flat angles P-C4'-P energy: -60.987
tors. eta vs tors. theta energy: -130.417
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1491.134615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.134615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.787729 (E_RNA)
where:
Base-Base interactions energy: -1053.722
where: short stacking energy: -455.417
Base-Backbone interact. energy: -0.070
local terms energy: -439.995972
where:
bonds (distance) C4'-P energy: -75.597
bonds (distance) P-C4' energy: -82.782
flat angles C4'-P-C4' energy: -94.830
flat angles P-C4'-P energy: -62.237
tors. eta vs tors. theta energy: -124.550
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1445.986734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.986734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.530939 (E_RNA)
where:
Base-Base interactions energy: -986.615
where: short stacking energy: -433.648
Base-Backbone interact. energy: -1.994
local terms energy: -461.922251
where:
bonds (distance) C4'-P energy: -80.363
bonds (distance) P-C4' energy: -94.858
flat angles C4'-P-C4' energy: -98.170
flat angles P-C4'-P energy: -62.877
tors. eta vs tors. theta energy: -125.654
Dist. restrs. and SS energy: 4.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -1418.398958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.398958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.907639 (E_RNA)
where:
Base-Base interactions energy: -990.513
where: short stacking energy: -418.987
Base-Backbone interact. energy: -1.139
local terms energy: -428.256186
where:
bonds (distance) C4'-P energy: -73.601
bonds (distance) P-C4' energy: -83.792
flat angles C4'-P-C4' energy: -85.504
flat angles P-C4'-P energy: -66.244
tors. eta vs tors. theta energy: -119.115
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -1317.887237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.887237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.027875 (E_RNA)
where:
Base-Base interactions energy: -939.687
where: short stacking energy: -381.656
Base-Backbone interact. energy: -0.325
local terms energy: -391.015500
where:
bonds (distance) C4'-P energy: -85.720
bonds (distance) P-C4' energy: -83.514
flat angles C4'-P-C4' energy: -70.621
flat angles P-C4'-P energy: -54.463
tors. eta vs tors. theta energy: -96.698
Dist. restrs. and SS energy: 13.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -1291.473485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.473485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.993647 (E_RNA)
where:
Base-Base interactions energy: -891.130
where: short stacking energy: -359.143
Base-Backbone interact. energy: -2.445
local terms energy: -400.418572
where:
bonds (distance) C4'-P energy: -101.747
bonds (distance) P-C4' energy: -75.372
flat angles C4'-P-C4' energy: -80.485
flat angles P-C4'-P energy: -58.693
tors. eta vs tors. theta energy: -84.122
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -1174.769735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.769735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.798184 (E_RNA)
where:
Base-Base interactions energy: -830.760
where: short stacking energy: -361.064
Base-Backbone interact. energy: -2.124
local terms energy: -358.913743
where:
bonds (distance) C4'-P energy: -66.084
bonds (distance) P-C4' energy: -67.763
flat angles C4'-P-C4' energy: -81.321
flat angles P-C4'-P energy: -48.803
tors. eta vs tors. theta energy: -94.942
Dist. restrs. and SS energy: 17.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -1182.259377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.259377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.659100 (E_RNA)
where:
Base-Base interactions energy: -858.467
where: short stacking energy: -335.740
Base-Backbone interact. energy: 1.314
local terms energy: -334.505947
where:
bonds (distance) C4'-P energy: -49.757
bonds (distance) P-C4' energy: -62.360
flat angles C4'-P-C4' energy: -99.475
flat angles P-C4'-P energy: -41.913
tors. eta vs tors. theta energy: -81.001
Dist. restrs. and SS energy: 9.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1665.120676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.120676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.927245 (E_RNA)
where:
Base-Base interactions energy: -1177.157
where: short stacking energy: -505.603
Base-Backbone interact. energy: -3.039
local terms energy: -486.731071
where:
bonds (distance) C4'-P energy: -81.924
bonds (distance) P-C4' energy: -90.079
flat angles C4'-P-C4' energy: -102.627
flat angles P-C4'-P energy: -64.150
tors. eta vs tors. theta energy: -147.951
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1558.938159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.938159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.341034 (E_RNA)
where:
Base-Base interactions energy: -1087.902
where: short stacking energy: -464.882
Base-Backbone interact. energy: -4.824
local terms energy: -468.615020
where:
bonds (distance) C4'-P energy: -83.450
bonds (distance) P-C4' energy: -96.038
flat angles C4'-P-C4' energy: -97.782
flat angles P-C4'-P energy: -58.052
tors. eta vs tors. theta energy: -133.293
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1563.647266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.647266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.688573 (E_RNA)
where:
Base-Base interactions energy: -1112.375
where: short stacking energy: -478.416
Base-Backbone interact. energy: -0.510
local terms energy: -451.803269
where:
bonds (distance) C4'-P energy: -68.295
bonds (distance) P-C4' energy: -90.918
flat angles C4'-P-C4' energy: -91.409
flat angles P-C4'-P energy: -67.580
tors. eta vs tors. theta energy: -133.602
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1489.643631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.643631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.273168 (E_RNA)
where:
Base-Base interactions energy: -1022.184
where: short stacking energy: -452.380
Base-Backbone interact. energy: -1.756
local terms energy: -467.333001
where:
bonds (distance) C4'-P energy: -90.548
bonds (distance) P-C4' energy: -93.730
flat angles C4'-P-C4' energy: -100.697
flat angles P-C4'-P energy: -61.854
tors. eta vs tors. theta energy: -120.503
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1447.318014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.318014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.634153 (E_RNA)
where:
Base-Base interactions energy: -1018.515
where: short stacking energy: -419.956
Base-Backbone interact. energy: -0.923
local terms energy: -429.196777
where:
bonds (distance) C4'-P energy: -72.779
bonds (distance) P-C4' energy: -79.608
flat angles C4'-P-C4' energy: -92.859
flat angles P-C4'-P energy: -69.328
tors. eta vs tors. theta energy: -114.622
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1465.580027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.580027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.080385 (E_RNA)
where:
Base-Base interactions energy: -1016.956
where: short stacking energy: -436.174
Base-Backbone interact. energy: 1.592
local terms energy: -451.716679
where:
bonds (distance) C4'-P energy: -89.772
bonds (distance) P-C4' energy: -85.138
flat angles C4'-P-C4' energy: -90.991
flat angles P-C4'-P energy: -57.363
tors. eta vs tors. theta energy: -128.454
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -1354.897429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.897429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.796793 (E_RNA)
where:
Base-Base interactions energy: -970.983
where: short stacking energy: -415.009
Base-Backbone interact. energy: -2.972
local terms energy: -397.841775
where:
bonds (distance) C4'-P energy: -78.839
bonds (distance) P-C4' energy: -75.688
flat angles C4'-P-C4' energy: -90.825
flat angles P-C4'-P energy: -34.109
tors. eta vs tors. theta energy: -118.380
Dist. restrs. and SS energy: 16.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -1294.796778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.796778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.721658 (E_RNA)
where:
Base-Base interactions energy: -914.376
where: short stacking energy: -377.122
Base-Backbone interact. energy: 0.613
local terms energy: -383.958445
where:
bonds (distance) C4'-P energy: -79.292
bonds (distance) P-C4' energy: -73.999
flat angles C4'-P-C4' energy: -86.311
flat angles P-C4'-P energy: -51.340
tors. eta vs tors. theta energy: -93.017
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -1174.362768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.362768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.694350 (E_RNA)
where:
Base-Base interactions energy: -828.823
where: short stacking energy: -334.679
Base-Backbone interact. energy: -1.215
local terms energy: -353.655616
where:
bonds (distance) C4'-P energy: -63.946
bonds (distance) P-C4' energy: -76.216
flat angles C4'-P-C4' energy: -83.645
flat angles P-C4'-P energy: -44.290
tors. eta vs tors. theta energy: -85.558
Dist. restrs. and SS energy: 9.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -1198.653346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.653346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.337930 (E_RNA)
where:
Base-Base interactions energy: -857.837
where: short stacking energy: -358.011
Base-Backbone interact. energy: 0.835
local terms energy: -348.335715
where:
bonds (distance) C4'-P energy: -66.939
bonds (distance) P-C4' energy: -58.818
flat angles C4'-P-C4' energy: -79.222
flat angles P-C4'-P energy: -54.206
tors. eta vs tors. theta energy: -89.151
Dist. restrs. and SS energy: 6.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1657.870340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.870340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.449730 (E_RNA)
where:
Base-Base interactions energy: -1152.109
where: short stacking energy: -502.483
Base-Backbone interact. energy: -1.991
local terms energy: -505.350216
where:
bonds (distance) C4'-P energy: -87.683
bonds (distance) P-C4' energy: -96.337
flat angles C4'-P-C4' energy: -106.172
flat angles P-C4'-P energy: -67.739
tors. eta vs tors. theta energy: -147.419
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1595.829044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.829044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.834189 (E_RNA)
where:
Base-Base interactions energy: -1130.421
where: short stacking energy: -480.107
Base-Backbone interact. energy: -2.423
local terms energy: -463.990133
where:
bonds (distance) C4'-P energy: -83.698
bonds (distance) P-C4' energy: -88.595
flat angles C4'-P-C4' energy: -96.778
flat angles P-C4'-P energy: -60.514
tors. eta vs tors. theta energy: -134.405
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1604.490588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.490588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.703521 (E_RNA)
where:
Base-Base interactions energy: -1128.097
where: short stacking energy: -468.975
Base-Backbone interact. energy: -2.556
local terms energy: -475.050395
where:
bonds (distance) C4'-P energy: -84.897
bonds (distance) P-C4' energy: -89.765
flat angles C4'-P-C4' energy: -103.587
flat angles P-C4'-P energy: -61.016
tors. eta vs tors. theta energy: -135.786
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1500.044690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.044690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.317020 (E_RNA)
where:
Base-Base interactions energy: -1042.621
where: short stacking energy: -456.543
Base-Backbone interact. energy: -1.595
local terms energy: -458.101800
where:
bonds (distance) C4'-P energy: -94.278
bonds (distance) P-C4' energy: -84.423
flat angles C4'-P-C4' energy: -97.199
flat angles P-C4'-P energy: -53.995
tors. eta vs tors. theta energy: -128.207
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1484.030494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.030494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.686146 (E_RNA)
where:
Base-Base interactions energy: -1045.342
where: short stacking energy: -444.645
Base-Backbone interact. energy: -1.582
local terms energy: -439.762119
where:
bonds (distance) C4'-P energy: -79.914
bonds (distance) P-C4' energy: -81.978
flat angles C4'-P-C4' energy: -97.759
flat angles P-C4'-P energy: -67.730
tors. eta vs tors. theta energy: -112.382
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1434.187463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.187463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.782558 (E_RNA)
where:
Base-Base interactions energy: -982.802
where: short stacking energy: -426.555
Base-Backbone interact. energy: -1.648
local terms energy: -453.332656
where:
bonds (distance) C4'-P energy: -91.079
bonds (distance) P-C4' energy: -78.534
flat angles C4'-P-C4' energy: -96.019
flat angles P-C4'-P energy: -61.192
tors. eta vs tors. theta energy: -126.508
Dist. restrs. and SS energy: 3.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -1339.136442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.136442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.089653 (E_RNA)
where:
Base-Base interactions energy: -930.909
where: short stacking energy: -391.363
Base-Backbone interact. energy: -2.144
local terms energy: -422.037117
where:
bonds (distance) C4'-P energy: -70.763
bonds (distance) P-C4' energy: -93.331
flat angles C4'-P-C4' energy: -90.549
flat angles P-C4'-P energy: -52.863
tors. eta vs tors. theta energy: -114.531
Dist. restrs. and SS energy: 15.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -1295.038017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.038017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.215630 (E_RNA)
where:
Base-Base interactions energy: -945.816
where: short stacking energy: -367.217
Base-Backbone interact. energy: -3.621
local terms energy: -351.779193
where:
bonds (distance) C4'-P energy: -70.703
bonds (distance) P-C4' energy: -47.611
flat angles C4'-P-C4' energy: -94.424
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -93.789
Dist. restrs. and SS energy: 6.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -1197.483601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.483601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.945750 (E_RNA)
where:
Base-Base interactions energy: -844.864
where: short stacking energy: -347.525
Base-Backbone interact. energy: -1.895
local terms energy: -362.186764
where:
bonds (distance) C4'-P energy: -81.978
bonds (distance) P-C4' energy: -78.436
flat angles C4'-P-C4' energy: -81.291
flat angles P-C4'-P energy: -35.550
tors. eta vs tors. theta energy: -84.931
Dist. restrs. and SS energy: 11.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -1142.169951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.169951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.753329 (E_RNA)
where:
Base-Base interactions energy: -827.071
where: short stacking energy: -341.666
Base-Backbone interact. energy: 0.656
local terms energy: -322.338431
where:
bonds (distance) C4'-P energy: -49.121
bonds (distance) P-C4' energy: -57.377
flat angles C4'-P-C4' energy: -80.163
flat angles P-C4'-P energy: -57.460
tors. eta vs tors. theta energy: -78.217
Dist. restrs. and SS energy: 6.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1656.003422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.003422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.405354 (E_RNA)
where:
Base-Base interactions energy: -1169.006
where: short stacking energy: -522.021
Base-Backbone interact. energy: 0.911
local terms energy: -489.310239
where:
bonds (distance) C4'-P energy: -84.241
bonds (distance) P-C4' energy: -82.391
flat angles C4'-P-C4' energy: -108.945
flat angles P-C4'-P energy: -60.295
tors. eta vs tors. theta energy: -153.439
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1602.883261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.883261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.315366 (E_RNA)
where:
Base-Base interactions energy: -1114.377
where: short stacking energy: -488.093
Base-Backbone interact. energy: -1.491
local terms energy: -488.447719
where:
bonds (distance) C4'-P energy: -84.982
bonds (distance) P-C4' energy: -90.520
flat angles C4'-P-C4' energy: -104.853
flat angles P-C4'-P energy: -70.270
tors. eta vs tors. theta energy: -137.822
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1576.382235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.382235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.392621 (E_RNA)
where:
Base-Base interactions energy: -1107.675
where: short stacking energy: -452.775
Base-Backbone interact. energy: -1.109
local terms energy: -468.607975
where:
bonds (distance) C4'-P energy: -87.995
bonds (distance) P-C4' energy: -90.671
flat angles C4'-P-C4' energy: -105.335
flat angles P-C4'-P energy: -65.831
tors. eta vs tors. theta energy: -118.775
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1515.171602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.171602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.609656 (E_RNA)
where:
Base-Base interactions energy: -1053.227
where: short stacking energy: -451.743
Base-Backbone interact. energy: -2.704
local terms energy: -460.677947
where:
bonds (distance) C4'-P energy: -94.647
bonds (distance) P-C4' energy: -72.504
flat angles C4'-P-C4' energy: -97.259
flat angles P-C4'-P energy: -71.976
tors. eta vs tors. theta energy: -124.292
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1461.146074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.146074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.382305 (E_RNA)
where:
Base-Base interactions energy: -1044.224
where: short stacking energy: -438.926
Base-Backbone interact. energy: -3.285
local terms energy: -414.872928
where:
bonds (distance) C4'-P energy: -65.601
bonds (distance) P-C4' energy: -89.885
flat angles C4'-P-C4' energy: -78.347
flat angles P-C4'-P energy: -55.574
tors. eta vs tors. theta energy: -125.465
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1414.473032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.473032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.954239 (E_RNA)
where:
Base-Base interactions energy: -985.047
where: short stacking energy: -420.181
Base-Backbone interact. energy: -2.192
local terms energy: -428.714846
where:
bonds (distance) C4'-P energy: -77.895
bonds (distance) P-C4' energy: -80.111
flat angles C4'-P-C4' energy: -96.514
flat angles P-C4'-P energy: -46.604
tors. eta vs tors. theta energy: -127.592
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -1325.633358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.986925 (E_RNA)
where:
Base-Base interactions energy: -959.933
where: short stacking energy: -401.891
Base-Backbone interact. energy: 8.256
local terms energy: -392.310719
where:
bonds (distance) C4'-P energy: -75.449
bonds (distance) P-C4' energy: -69.420
flat angles C4'-P-C4' energy: -91.057
flat angles P-C4'-P energy: -47.795
tors. eta vs tors. theta energy: -108.589
Dist. restrs. and SS energy: 18.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -1344.922435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.922435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.943302 (E_RNA)
where:
Base-Base interactions energy: -963.996
where: short stacking energy: -390.187
Base-Backbone interact. energy: 0.117
local terms energy: -388.064273
where:
bonds (distance) C4'-P energy: -67.312
bonds (distance) P-C4' energy: -78.961
flat angles C4'-P-C4' energy: -84.847
flat angles P-C4'-P energy: -45.445
tors. eta vs tors. theta energy: -111.500
Dist. restrs. and SS energy: 7.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -1217.589442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.589442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.923892 (E_RNA)
where:
Base-Base interactions energy: -848.242
where: short stacking energy: -359.388
Base-Backbone interact. energy: -0.399
local terms energy: -376.283092
where:
bonds (distance) C4'-P energy: -69.087
bonds (distance) P-C4' energy: -89.949
flat angles C4'-P-C4' energy: -68.816
flat angles P-C4'-P energy: -57.484
tors. eta vs tors. theta energy: -90.947
Dist. restrs. and SS energy: 7.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -1180.708512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.708512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.347188 (E_RNA)
where:
Base-Base interactions energy: -827.992
where: short stacking energy: -351.838
Base-Backbone interact. energy: 5.429
local terms energy: -365.784400
where:
bonds (distance) C4'-P energy: -56.321
bonds (distance) P-C4' energy: -81.179
flat angles C4'-P-C4' energy: -83.352
flat angles P-C4'-P energy: -56.968
tors. eta vs tors. theta energy: -87.964
Dist. restrs. and SS energy: 7.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1643.785987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.785987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.702058 (E_RNA)
where:
Base-Base interactions energy: -1151.097
where: short stacking energy: -511.116
Base-Backbone interact. energy: -1.193
local terms energy: -493.412094
where:
bonds (distance) C4'-P energy: -89.808
bonds (distance) P-C4' energy: -85.194
flat angles C4'-P-C4' energy: -106.671
flat angles P-C4'-P energy: -65.577
tors. eta vs tors. theta energy: -146.162
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1659.235700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.235700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.850433 (E_RNA)
where:
Base-Base interactions energy: -1156.786
where: short stacking energy: -494.637
Base-Backbone interact. energy: -4.278
local terms energy: -498.785719
where:
bonds (distance) C4'-P energy: -80.102
bonds (distance) P-C4' energy: -100.120
flat angles C4'-P-C4' energy: -109.579
flat angles P-C4'-P energy: -69.535
tors. eta vs tors. theta energy: -139.450
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1563.544235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.544235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.130632 (E_RNA)
where:
Base-Base interactions energy: -1094.632
where: short stacking energy: -450.460
Base-Backbone interact. energy: -1.675
local terms energy: -468.824005
where:
bonds (distance) C4'-P energy: -88.917
bonds (distance) P-C4' energy: -90.492
flat angles C4'-P-C4' energy: -93.148
flat angles P-C4'-P energy: -72.318
tors. eta vs tors. theta energy: -123.949
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1490.902094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.902094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.656856 (E_RNA)
where:
Base-Base interactions energy: -1045.320
where: short stacking energy: -438.091
Base-Backbone interact. energy: -1.670
local terms energy: -446.666234
where:
bonds (distance) C4'-P energy: -94.708
bonds (distance) P-C4' energy: -78.054
flat angles C4'-P-C4' energy: -93.219
flat angles P-C4'-P energy: -54.620
tors. eta vs tors. theta energy: -126.066
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1439.795014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.795014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.223255 (E_RNA)
where:
Base-Base interactions energy: -1017.723
where: short stacking energy: -425.524
Base-Backbone interact. energy: -0.939
local terms energy: -422.561338
where:
bonds (distance) C4'-P energy: -80.015
bonds (distance) P-C4' energy: -79.741
flat angles C4'-P-C4' energy: -87.147
flat angles P-C4'-P energy: -59.623
tors. eta vs tors. theta energy: -116.035
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1437.250960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.250960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.791635 (E_RNA)
where:
Base-Base interactions energy: -994.011
where: short stacking energy: -437.685
Base-Backbone interact. energy: 1.196
local terms energy: -445.977092
where:
bonds (distance) C4'-P energy: -70.680
bonds (distance) P-C4' energy: -85.069
flat angles C4'-P-C4' energy: -101.022
flat angles P-C4'-P energy: -67.669
tors. eta vs tors. theta energy: -121.537
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -1389.096644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.096644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.572837 (E_RNA)
where:
Base-Base interactions energy: -992.532
where: short stacking energy: -414.574
Base-Backbone interact. energy: -2.976
local terms energy: -396.063990
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -70.373
flat angles C4'-P-C4' energy: -90.116
flat angles P-C4'-P energy: -53.694
tors. eta vs tors. theta energy: -118.246
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -1278.853296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.701357 (E_RNA)
where:
Base-Base interactions energy: -903.122
where: short stacking energy: -370.416
Base-Backbone interact. energy: -1.728
local terms energy: -387.852089
where:
bonds (distance) C4'-P energy: -66.989
bonds (distance) P-C4' energy: -78.733
flat angles C4'-P-C4' energy: -89.740
flat angles P-C4'-P energy: -49.657
tors. eta vs tors. theta energy: -102.732
Dist. restrs. and SS energy: 13.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -1186.178160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.178160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.934160 (E_RNA)
where:
Base-Base interactions energy: -838.854
where: short stacking energy: -357.077
Base-Backbone interact. energy: 2.015
local terms energy: -362.094446
where:
bonds (distance) C4'-P energy: -64.772
bonds (distance) P-C4' energy: -76.259
flat angles C4'-P-C4' energy: -74.360
flat angles P-C4'-P energy: -53.917
tors. eta vs tors. theta energy: -92.788
Dist. restrs. and SS energy: 12.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -1156.806844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.806844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.170413 (E_RNA)
where:
Base-Base interactions energy: -818.768
where: short stacking energy: -355.090
Base-Backbone interact. energy: -0.993
local terms energy: -345.409520
where:
bonds (distance) C4'-P energy: -56.995
bonds (distance) P-C4' energy: -72.301
flat angles C4'-P-C4' energy: -78.059
flat angles P-C4'-P energy: -54.241
tors. eta vs tors. theta energy: -83.813
Dist. restrs. and SS energy: 8.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1658.037118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.037118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.396064 (E_RNA)
where:
Base-Base interactions energy: -1149.220
where: short stacking energy: -502.896
Base-Backbone interact. energy: -2.633
local terms energy: -507.542937
where:
bonds (distance) C4'-P energy: -93.862
bonds (distance) P-C4' energy: -96.657
flat angles C4'-P-C4' energy: -105.067
flat angles P-C4'-P energy: -66.756
tors. eta vs tors. theta energy: -145.202
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1616.826551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.826551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.764177 (E_RNA)
where:
Base-Base interactions energy: -1152.000
where: short stacking energy: -492.435
Base-Backbone interact. energy: 0.302
local terms energy: -467.065878
where:
bonds (distance) C4'-P energy: -84.662
bonds (distance) P-C4' energy: -73.126
flat angles C4'-P-C4' energy: -92.083
flat angles P-C4'-P energy: -70.437
tors. eta vs tors. theta energy: -146.758
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1533.647789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.647789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.284025 (E_RNA)
where:
Base-Base interactions energy: -1073.570
where: short stacking energy: -453.612
Base-Backbone interact. energy: -3.780
local terms energy: -458.933836
where:
bonds (distance) C4'-P energy: -85.581
bonds (distance) P-C4' energy: -78.096
flat angles C4'-P-C4' energy: -96.358
flat angles P-C4'-P energy: -64.941
tors. eta vs tors. theta energy: -133.957
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1501.024758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.024758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.130911 (E_RNA)
where:
Base-Base interactions energy: -1042.935
where: short stacking energy: -437.330
Base-Backbone interact. energy: -1.332
local terms energy: -458.863760
where:
bonds (distance) C4'-P energy: -78.144
bonds (distance) P-C4' energy: -87.806
flat angles C4'-P-C4' energy: -91.579
flat angles P-C4'-P energy: -69.807
tors. eta vs tors. theta energy: -131.528
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1423.514325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.514325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.971026 (E_RNA)
where:
Base-Base interactions energy: -995.158
where: short stacking energy: -434.861
Base-Backbone interact. energy: -1.410
local terms energy: -428.403649
where:
bonds (distance) C4'-P energy: -72.025
bonds (distance) P-C4' energy: -77.643
flat angles C4'-P-C4' energy: -91.374
flat angles P-C4'-P energy: -64.356
tors. eta vs tors. theta energy: -123.006
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1403.314048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.314048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.444827 (E_RNA)
where:
Base-Base interactions energy: -989.784
where: short stacking energy: -407.635
Base-Backbone interact. energy: 0.083
local terms energy: -415.744056
where:
bonds (distance) C4'-P energy: -70.363
bonds (distance) P-C4' energy: -87.400
flat angles C4'-P-C4' energy: -87.998
flat angles P-C4'-P energy: -55.861
tors. eta vs tors. theta energy: -114.122
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -1363.776643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.776643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.316326 (E_RNA)
where:
Base-Base interactions energy: -988.560
where: short stacking energy: -383.910
Base-Backbone interact. energy: 0.966
local terms energy: -377.722130
where:
bonds (distance) C4'-P energy: -81.107
bonds (distance) P-C4' energy: -63.284
flat angles C4'-P-C4' energy: -89.197
flat angles P-C4'-P energy: -51.653
tors. eta vs tors. theta energy: -92.482
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -1276.782720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.782720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.089741 (E_RNA)
where:
Base-Base interactions energy: -924.886
where: short stacking energy: -393.075
Base-Backbone interact. energy: -3.686
local terms energy: -361.518345
where:
bonds (distance) C4'-P energy: -69.973
bonds (distance) P-C4' energy: -66.460
flat angles C4'-P-C4' energy: -78.189
flat angles P-C4'-P energy: -55.820
tors. eta vs tors. theta energy: -91.076
Dist. restrs. and SS energy: 13.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -1188.329756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.329756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.030622 (E_RNA)
where:
Base-Base interactions energy: -806.553
where: short stacking energy: -327.823
Base-Backbone interact. energy: 0.158
local terms energy: -391.635691
where:
bonds (distance) C4'-P energy: -70.505
bonds (distance) P-C4' energy: -81.233
flat angles C4'-P-C4' energy: -89.632
flat angles P-C4'-P energy: -54.116
tors. eta vs tors. theta energy: -96.151
Dist. restrs. and SS energy: 9.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -1176.301051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.301051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.198366 (E_RNA)
where:
Base-Base interactions energy: -817.441
where: short stacking energy: -341.364
Base-Backbone interact. energy: 0.883
local terms energy: -364.639874
where:
bonds (distance) C4'-P energy: -74.896
bonds (distance) P-C4' energy: -81.203
flat angles C4'-P-C4' energy: -66.198
flat angles P-C4'-P energy: -46.826
tors. eta vs tors. theta energy: -95.517
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1664.151016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.151016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.426206 (E_RNA)
where:
Base-Base interactions energy: -1162.705
where: short stacking energy: -491.167
Base-Backbone interact. energy: 1.549
local terms energy: -504.270492
where:
bonds (distance) C4'-P energy: -84.251
bonds (distance) P-C4' energy: -90.986
flat angles C4'-P-C4' energy: -108.809
flat angles P-C4'-P energy: -79.831
tors. eta vs tors. theta energy: -140.394
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1621.551317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.551317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.634389 (E_RNA)
where:
Base-Base interactions energy: -1128.131
where: short stacking energy: -474.591
Base-Backbone interact. energy: 3.086
local terms energy: -499.589732
where:
bonds (distance) C4'-P energy: -98.836
bonds (distance) P-C4' energy: -97.158
flat angles C4'-P-C4' energy: -106.654
flat angles P-C4'-P energy: -70.629
tors. eta vs tors. theta energy: -126.312
Dist. restrs. and SS energy: 3.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1567.647218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.647218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.890563 (E_RNA)
where:
Base-Base interactions energy: -1066.646
where: short stacking energy: -464.706
Base-Backbone interact. energy: -1.928
local terms energy: -500.316165
where:
bonds (distance) C4'-P energy: -77.030
bonds (distance) P-C4' energy: -89.181
flat angles C4'-P-C4' energy: -106.178
flat angles P-C4'-P energy: -82.476
tors. eta vs tors. theta energy: -145.451
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1513.617397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.617397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.603909 (E_RNA)
where:
Base-Base interactions energy: -1085.466
where: short stacking energy: -449.825
Base-Backbone interact. energy: 0.565
local terms energy: -430.703639
where:
bonds (distance) C4'-P energy: -75.714
bonds (distance) P-C4' energy: -75.925
flat angles C4'-P-C4' energy: -95.376
flat angles P-C4'-P energy: -59.749
tors. eta vs tors. theta energy: -123.939
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1422.798309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.798309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.659208 (E_RNA)
where:
Base-Base interactions energy: -991.400
where: short stacking energy: -431.889
Base-Backbone interact. energy: -2.640
local terms energy: -430.619127
where:
bonds (distance) C4'-P energy: -88.538
bonds (distance) P-C4' energy: -88.373
flat angles C4'-P-C4' energy: -83.933
flat angles P-C4'-P energy: -56.536
tors. eta vs tors. theta energy: -113.239
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1414.248571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.248571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.350788 (E_RNA)
where:
Base-Base interactions energy: -999.189
where: short stacking energy: -433.212
Base-Backbone interact. energy: 0.653
local terms energy: -416.814996
where:
bonds (distance) C4'-P energy: -70.936
bonds (distance) P-C4' energy: -75.211
flat angles C4'-P-C4' energy: -99.472
flat angles P-C4'-P energy: -64.440
tors. eta vs tors. theta energy: -106.756
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -1360.359541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.359541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.603089 (E_RNA)
where:
Base-Base interactions energy: -978.030
where: short stacking energy: -392.778
Base-Backbone interact. energy: -2.899
local terms energy: -383.674213
where:
bonds (distance) C4'-P energy: -77.586
bonds (distance) P-C4' energy: -80.536
flat angles C4'-P-C4' energy: -82.349
flat angles P-C4'-P energy: -43.537
tors. eta vs tors. theta energy: -99.666
Dist. restrs. and SS energy: 4.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -1269.542515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.542515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.630453 (E_RNA)
where:
Base-Base interactions energy: -901.971
where: short stacking energy: -384.900
Base-Backbone interact. energy: 0.408
local terms energy: -383.067419
where:
bonds (distance) C4'-P energy: -84.280
bonds (distance) P-C4' energy: -65.240
flat angles C4'-P-C4' energy: -84.364
flat angles P-C4'-P energy: -46.609
tors. eta vs tors. theta energy: -102.575
Dist. restrs. and SS energy: 15.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -1183.445141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.445141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.873475 (E_RNA)
where:
Base-Base interactions energy: -822.903
where: short stacking energy: -373.271
Base-Backbone interact. energy: -1.053
local terms energy: -368.917771
where:
bonds (distance) C4'-P energy: -79.308
bonds (distance) P-C4' energy: -65.882
flat angles C4'-P-C4' energy: -94.526
flat angles P-C4'-P energy: -49.581
tors. eta vs tors. theta energy: -79.621
Dist. restrs. and SS energy: 9.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -1156.859132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.741724 (E_RNA)
where:
Base-Base interactions energy: -827.118
where: short stacking energy: -321.866
Base-Backbone interact. energy: -0.843
local terms energy: -335.780663
where:
bonds (distance) C4'-P energy: -66.308
bonds (distance) P-C4' energy: -73.934
flat angles C4'-P-C4' energy: -65.552
flat angles P-C4'-P energy: -56.880
tors. eta vs tors. theta energy: -73.107
Dist. restrs. and SS energy: 6.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1669.898777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.898777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.887736 (E_RNA)
where:
Base-Base interactions energy: -1173.798
where: short stacking energy: -481.467
Base-Backbone interact. energy: -3.357
local terms energy: -494.731936
where:
bonds (distance) C4'-P energy: -93.679
bonds (distance) P-C4' energy: -90.396
flat angles C4'-P-C4' energy: -101.261
flat angles P-C4'-P energy: -72.776
tors. eta vs tors. theta energy: -136.620
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1625.440826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.165239 (E_RNA)
where:
Base-Base interactions energy: -1122.985
where: short stacking energy: -482.760
Base-Backbone interact. energy: 0.718
local terms energy: -504.898636
where:
bonds (distance) C4'-P energy: -100.247
bonds (distance) P-C4' energy: -88.541
flat angles C4'-P-C4' energy: -105.366
flat angles P-C4'-P energy: -72.626
tors. eta vs tors. theta energy: -138.118
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1580.069357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.069357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.591133 (E_RNA)
where:
Base-Base interactions energy: -1111.172
where: short stacking energy: -479.344
Base-Backbone interact. energy: -3.310
local terms energy: -467.108343
where:
bonds (distance) C4'-P energy: -81.458
bonds (distance) P-C4' energy: -83.058
flat angles C4'-P-C4' energy: -89.555
flat angles P-C4'-P energy: -66.344
tors. eta vs tors. theta energy: -146.693
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1533.585334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.585334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.675580 (E_RNA)
where:
Base-Base interactions energy: -1078.717
where: short stacking energy: -459.792
Base-Backbone interact. energy: -0.718
local terms energy: -457.241042
where:
bonds (distance) C4'-P energy: -77.639
bonds (distance) P-C4' energy: -87.418
flat angles C4'-P-C4' energy: -99.837
flat angles P-C4'-P energy: -69.820
tors. eta vs tors. theta energy: -122.528
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1444.137641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.137641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.956118 (E_RNA)
where:
Base-Base interactions energy: -997.299
where: short stacking energy: -418.009
Base-Backbone interact. energy: -2.488
local terms energy: -446.169676
where:
bonds (distance) C4'-P energy: -78.124
bonds (distance) P-C4' energy: -88.620
flat angles C4'-P-C4' energy: -97.378
flat angles P-C4'-P energy: -66.958
tors. eta vs tors. theta energy: -115.090
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1450.451544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.451544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.126313 (E_RNA)
where:
Base-Base interactions energy: -1023.531
where: short stacking energy: -419.572
Base-Backbone interact. energy: -2.528
local terms energy: -426.067350
where:
bonds (distance) C4'-P energy: -70.683
bonds (distance) P-C4' energy: -81.714
flat angles C4'-P-C4' energy: -82.742
flat angles P-C4'-P energy: -65.446
tors. eta vs tors. theta energy: -125.481
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -1379.276449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.276449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.742947 (E_RNA)
where:
Base-Base interactions energy: -982.583
where: short stacking energy: -402.197
Base-Backbone interact. energy: -4.943
local terms energy: -394.217510
where:
bonds (distance) C4'-P energy: -71.107
bonds (distance) P-C4' energy: -73.018
flat angles C4'-P-C4' energy: -80.270
flat angles P-C4'-P energy: -55.513
tors. eta vs tors. theta energy: -114.310
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -1259.766354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.766354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.643559 (E_RNA)
where:
Base-Base interactions energy: -889.464
where: short stacking energy: -388.436
Base-Backbone interact. energy: 0.847
local terms energy: -385.026908
where:
bonds (distance) C4'-P energy: -81.539
bonds (distance) P-C4' energy: -73.185
flat angles C4'-P-C4' energy: -70.636
flat angles P-C4'-P energy: -51.789
tors. eta vs tors. theta energy: -107.878
Dist. restrs. and SS energy: 13.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -1202.604030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.604030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.422535 (E_RNA)
where:
Base-Base interactions energy: -825.226
where: short stacking energy: -352.863
Base-Backbone interact. energy: 0.775
local terms energy: -388.972246
where:
bonds (distance) C4'-P energy: -75.262
bonds (distance) P-C4' energy: -85.115
flat angles C4'-P-C4' energy: -84.813
flat angles P-C4'-P energy: -51.369
tors. eta vs tors. theta energy: -92.415
Dist. restrs. and SS energy: 10.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -1155.220987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.220987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.962154 (E_RNA)
where:
Base-Base interactions energy: -800.371
where: short stacking energy: -324.119
Base-Backbone interact. energy: -0.711
local terms energy: -360.879337
where:
bonds (distance) C4'-P energy: -85.613
bonds (distance) P-C4' energy: -77.110
flat angles C4'-P-C4' energy: -78.806
flat angles P-C4'-P energy: -32.405
tors. eta vs tors. theta energy: -86.946
Dist. restrs. and SS energy: 6.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1663.615989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.615989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.616419 (E_RNA)
where:
Base-Base interactions energy: -1176.875
where: short stacking energy: -477.124
Base-Backbone interact. energy: -3.071
local terms energy: -485.670286
where:
bonds (distance) C4'-P energy: -91.818
bonds (distance) P-C4' energy: -95.321
flat angles C4'-P-C4' energy: -100.170
flat angles P-C4'-P energy: -71.000
tors. eta vs tors. theta energy: -127.362
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1619.701098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.701098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.901112 (E_RNA)
where:
Base-Base interactions energy: -1131.723
where: short stacking energy: -478.498
Base-Backbone interact. energy: -1.741
local terms energy: -488.436843
where:
bonds (distance) C4'-P energy: -79.431
bonds (distance) P-C4' energy: -90.225
flat angles C4'-P-C4' energy: -102.701
flat angles P-C4'-P energy: -74.087
tors. eta vs tors. theta energy: -141.993
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1585.987271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.987271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.244872 (E_RNA)
where:
Base-Base interactions energy: -1103.511
where: short stacking energy: -481.255
Base-Backbone interact. energy: -0.188
local terms energy: -483.546170
where:
bonds (distance) C4'-P energy: -93.295
bonds (distance) P-C4' energy: -87.987
flat angles C4'-P-C4' energy: -104.366
flat angles P-C4'-P energy: -61.724
tors. eta vs tors. theta energy: -136.173
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1550.262170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.262170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.825386 (E_RNA)
where:
Base-Base interactions energy: -1104.153
where: short stacking energy: -476.127
Base-Backbone interact. energy: -1.038
local terms energy: -447.634346
where:
bonds (distance) C4'-P energy: -69.093
bonds (distance) P-C4' energy: -78.420
flat angles C4'-P-C4' energy: -104.575
flat angles P-C4'-P energy: -60.459
tors. eta vs tors. theta energy: -135.087
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1463.416826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.416826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.032416 (E_RNA)
where:
Base-Base interactions energy: -1043.372
where: short stacking energy: -437.275
Base-Backbone interact. energy: -0.901
local terms energy: -420.759352
where:
bonds (distance) C4'-P energy: -58.196
bonds (distance) P-C4' energy: -87.291
flat angles C4'-P-C4' energy: -93.379
flat angles P-C4'-P energy: -60.077
tors. eta vs tors. theta energy: -121.817
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1393.141210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.141210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.750058 (E_RNA)
where:
Base-Base interactions energy: -969.310
where: short stacking energy: -419.961
Base-Backbone interact. energy: -2.979
local terms energy: -423.461089
where:
bonds (distance) C4'-P energy: -80.770
bonds (distance) P-C4' energy: -79.274
flat angles C4'-P-C4' energy: -79.509
flat angles P-C4'-P energy: -72.936
tors. eta vs tors. theta energy: -110.972
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1355.063647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.063647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.889300 (E_RNA)
where:
Base-Base interactions energy: -956.659
where: short stacking energy: -390.481
Base-Backbone interact. energy: 5.627
local terms energy: -407.857066
where:
bonds (distance) C4'-P energy: -73.642
bonds (distance) P-C4' energy: -80.898
flat angles C4'-P-C4' energy: -91.879
flat angles P-C4'-P energy: -57.350
tors. eta vs tors. theta energy: -104.088
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -1253.452834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.452834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.325605 (E_RNA)
where:
Base-Base interactions energy: -912.329
where: short stacking energy: -393.309
Base-Backbone interact. energy: -1.867
local terms energy: -355.128996
where:
bonds (distance) C4'-P energy: -67.487
bonds (distance) P-C4' energy: -49.398
flat angles C4'-P-C4' energy: -87.973
flat angles P-C4'-P energy: -47.770
tors. eta vs tors. theta energy: -102.501
Dist. restrs. and SS energy: 15.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -1185.493255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.493255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.661640 (E_RNA)
where:
Base-Base interactions energy: -816.035
where: short stacking energy: -339.914
Base-Backbone interact. energy: 2.777
local terms energy: -383.402842
where:
bonds (distance) C4'-P energy: -80.486
bonds (distance) P-C4' energy: -74.424
flat angles C4'-P-C4' energy: -82.394
flat angles P-C4'-P energy: -53.568
tors. eta vs tors. theta energy: -92.532
Dist. restrs. and SS energy: 11.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -1130.622855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.622855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.457178 (E_RNA)
where:
Base-Base interactions energy: -756.001
where: short stacking energy: -347.017
Base-Backbone interact. energy: -2.956
local terms energy: -383.500647
where:
bonds (distance) C4'-P energy: -70.943
bonds (distance) P-C4' energy: -90.955
flat angles C4'-P-C4' energy: -89.661
flat angles P-C4'-P energy: -54.529
tors. eta vs tors. theta energy: -77.412
Dist. restrs. and SS energy: 11.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1652.586479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.787000 (E_RNA)
where:
Base-Base interactions energy: -1164.688
where: short stacking energy: -465.703
Base-Backbone interact. energy: -3.535
local terms energy: -485.563821
where:
bonds (distance) C4'-P energy: -84.040
bonds (distance) P-C4' energy: -97.983
flat angles C4'-P-C4' energy: -108.509
flat angles P-C4'-P energy: -65.798
tors. eta vs tors. theta energy: -129.233
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1607.836306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.836306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.629166 (E_RNA)
where:
Base-Base interactions energy: -1122.761
where: short stacking energy: -486.474
Base-Backbone interact. energy: -1.903
local terms energy: -486.965174
where:
bonds (distance) C4'-P energy: -78.356
bonds (distance) P-C4' energy: -96.298
flat angles C4'-P-C4' energy: -104.576
flat angles P-C4'-P energy: -61.196
tors. eta vs tors. theta energy: -146.539
Dist. restrs. and SS energy: 3.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1547.182429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.182429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.426376 (E_RNA)
where:
Base-Base interactions energy: -1079.322
where: short stacking energy: -453.992
Base-Backbone interact. energy: -3.513
local terms energy: -466.592092
where:
bonds (distance) C4'-P energy: -87.003
bonds (distance) P-C4' energy: -89.275
flat angles C4'-P-C4' energy: -98.184
flat angles P-C4'-P energy: -63.140
tors. eta vs tors. theta energy: -128.990
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1561.673275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.403034 (E_RNA)
where:
Base-Base interactions energy: -1100.606
where: short stacking energy: -478.546
Base-Backbone interact. energy: -0.905
local terms energy: -462.891712
where:
bonds (distance) C4'-P energy: -73.398
bonds (distance) P-C4' energy: -81.955
flat angles C4'-P-C4' energy: -103.753
flat angles P-C4'-P energy: -65.649
tors. eta vs tors. theta energy: -138.137
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1452.857564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.857564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.568043 (E_RNA)
where:
Base-Base interactions energy: -1016.602
where: short stacking energy: -454.748
Base-Backbone interact. energy: -1.585
local terms energy: -438.380770
where:
bonds (distance) C4'-P energy: -71.806
bonds (distance) P-C4' energy: -86.719
flat angles C4'-P-C4' energy: -96.728
flat angles P-C4'-P energy: -57.200
tors. eta vs tors. theta energy: -125.928
Dist. restrs. and SS energy: 3.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1401.040985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.040985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.962259 (E_RNA)
where:
Base-Base interactions energy: -977.926
where: short stacking energy: -410.742
Base-Backbone interact. energy: -1.028
local terms energy: -423.007837
where:
bonds (distance) C4'-P energy: -79.226
bonds (distance) P-C4' energy: -80.623
flat angles C4'-P-C4' energy: -101.761
flat angles P-C4'-P energy: -49.383
tors. eta vs tors. theta energy: -112.014
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -1330.163033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.163033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.577843 (E_RNA)
where:
Base-Base interactions energy: -919.768
where: short stacking energy: -369.668
Base-Backbone interact. energy: -2.354
local terms energy: -410.455595
where:
bonds (distance) C4'-P energy: -59.663
bonds (distance) P-C4' energy: -91.530
flat angles C4'-P-C4' energy: -95.167
flat angles P-C4'-P energy: -64.571
tors. eta vs tors. theta energy: -99.524
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -1256.996735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.957433 (E_RNA)
where:
Base-Base interactions energy: -886.393
where: short stacking energy: -378.690
Base-Backbone interact. energy: 0.331
local terms energy: -383.895999
where:
bonds (distance) C4'-P energy: -56.298
bonds (distance) P-C4' energy: -81.302
flat angles C4'-P-C4' energy: -93.139
flat angles P-C4'-P energy: -50.357
tors. eta vs tors. theta energy: -102.800
Dist. restrs. and SS energy: 12.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -1185.058624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.058624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.067111 (E_RNA)
where:
Base-Base interactions energy: -835.801
where: short stacking energy: -330.529
Base-Backbone interact. energy: -2.038
local terms energy: -353.228375
where:
bonds (distance) C4'-P energy: -73.160
bonds (distance) P-C4' energy: -66.250
flat angles C4'-P-C4' energy: -90.097
flat angles P-C4'-P energy: -44.086
tors. eta vs tors. theta energy: -79.636
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -1169.567931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.567931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.950423 (E_RNA)
where:
Base-Base interactions energy: -820.690
where: short stacking energy: -355.278
Base-Backbone interact. energy: -3.012
local terms energy: -353.248037
where:
bonds (distance) C4'-P energy: -74.921
bonds (distance) P-C4' energy: -63.984
flat angles C4'-P-C4' energy: -68.869
flat angles P-C4'-P energy: -41.138
tors. eta vs tors. theta energy: -104.336
Dist. restrs. and SS energy: 7.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1647.038306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.038306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.334316 (E_RNA)
where:
Base-Base interactions energy: -1147.615
where: short stacking energy: -455.915
Base-Backbone interact. energy: -0.488
local terms energy: -501.231182
where:
bonds (distance) C4'-P energy: -98.981
bonds (distance) P-C4' energy: -101.134
flat angles C4'-P-C4' energy: -102.211
flat angles P-C4'-P energy: -70.676
tors. eta vs tors. theta energy: -128.229
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1601.635578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.635578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.541815 (E_RNA)
where:
Base-Base interactions energy: -1125.303
where: short stacking energy: -485.606
Base-Backbone interact. energy: -2.790
local terms energy: -475.448918
where:
bonds (distance) C4'-P energy: -78.182
bonds (distance) P-C4' energy: -95.656
flat angles C4'-P-C4' energy: -97.130
flat angles P-C4'-P energy: -65.500
tors. eta vs tors. theta energy: -138.980
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1604.896901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.896901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.995448 (E_RNA)
where:
Base-Base interactions energy: -1121.498
where: short stacking energy: -468.289
Base-Backbone interact. energy: -1.350
local terms energy: -484.148010
where:
bonds (distance) C4'-P energy: -80.330
bonds (distance) P-C4' energy: -90.070
flat angles C4'-P-C4' energy: -102.291
flat angles P-C4'-P energy: -73.262
tors. eta vs tors. theta energy: -138.195
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1517.264962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.264962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.643716 (E_RNA)
where:
Base-Base interactions energy: -1062.147
where: short stacking energy: -456.534
Base-Backbone interact. energy: -0.525
local terms energy: -456.971730
where:
bonds (distance) C4'-P energy: -87.110
bonds (distance) P-C4' energy: -74.517
flat angles C4'-P-C4' energy: -97.090
flat angles P-C4'-P energy: -71.105
tors. eta vs tors. theta energy: -127.150
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1473.023250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.023250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.828558 (E_RNA)
where:
Base-Base interactions energy: -1047.020
where: short stacking energy: -427.179
Base-Backbone interact. energy: -1.018
local terms energy: -427.790304
where:
bonds (distance) C4'-P energy: -68.549
bonds (distance) P-C4' energy: -81.364
flat angles C4'-P-C4' energy: -94.473
flat angles P-C4'-P energy: -64.553
tors. eta vs tors. theta energy: -118.851
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1453.002810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.994630 (E_RNA)
where:
Base-Base interactions energy: -1010.299
where: short stacking energy: -423.813
Base-Backbone interact. energy: -1.521
local terms energy: -443.174592
where:
bonds (distance) C4'-P energy: -77.162
bonds (distance) P-C4' energy: -85.227
flat angles C4'-P-C4' energy: -93.304
flat angles P-C4'-P energy: -61.103
tors. eta vs tors. theta energy: -126.379
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -1306.538848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.538848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.848852 (E_RNA)
where:
Base-Base interactions energy: -915.850
where: short stacking energy: -388.060
Base-Backbone interact. energy: 0.296
local terms energy: -402.295489
where:
bonds (distance) C4'-P energy: -73.437
bonds (distance) P-C4' energy: -69.696
flat angles C4'-P-C4' energy: -87.841
flat angles P-C4'-P energy: -66.305
tors. eta vs tors. theta energy: -105.016
Dist. restrs. and SS energy: 11.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -1343.203502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.203502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.115723 (E_RNA)
where:
Base-Base interactions energy: -947.376
where: short stacking energy: -399.642
Base-Backbone interact. energy: -2.433
local terms energy: -395.306925
where:
bonds (distance) C4'-P energy: -71.557
bonds (distance) P-C4' energy: -79.100
flat angles C4'-P-C4' energy: -87.998
flat angles P-C4'-P energy: -48.105
tors. eta vs tors. theta energy: -108.546
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -1217.113993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.113993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.794650 (E_RNA)
where:
Base-Base interactions energy: -849.209
where: short stacking energy: -350.694
Base-Backbone interact. energy: -2.853
local terms energy: -374.732559
where:
bonds (distance) C4'-P energy: -80.150
bonds (distance) P-C4' energy: -63.121
flat angles C4'-P-C4' energy: -88.239
flat angles P-C4'-P energy: -53.025
tors. eta vs tors. theta energy: -90.198
Dist. restrs. and SS energy: 9.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -1107.766884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.766884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.314028 (E_RNA)
where:
Base-Base interactions energy: -766.128
where: short stacking energy: -326.060
Base-Backbone interact. energy: 1.257
local terms energy: -363.443651
where:
bonds (distance) C4'-P energy: -72.995
bonds (distance) P-C4' energy: -64.534
flat angles C4'-P-C4' energy: -81.658
flat angles P-C4'-P energy: -55.930
tors. eta vs tors. theta energy: -88.325
Dist. restrs. and SS energy: 20.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1648.884551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.884551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.726847 (E_RNA)
where:
Base-Base interactions energy: -1162.498
where: short stacking energy: -489.073
Base-Backbone interact. energy: -1.252
local terms energy: -486.977305
where:
bonds (distance) C4'-P energy: -84.422
bonds (distance) P-C4' energy: -94.966
flat angles C4'-P-C4' energy: -107.806
flat angles P-C4'-P energy: -69.695
tors. eta vs tors. theta energy: -130.089
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1583.821438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.821438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.484557 (E_RNA)
where:
Base-Base interactions energy: -1082.830
where: short stacking energy: -468.308
Base-Backbone interact. energy: -1.684
local terms energy: -502.971435
where:
bonds (distance) C4'-P energy: -88.502
bonds (distance) P-C4' energy: -98.714
flat angles C4'-P-C4' energy: -102.244
flat angles P-C4'-P energy: -77.333
tors. eta vs tors. theta energy: -136.178
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1592.568529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.568529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.007102 (E_RNA)
where:
Base-Base interactions energy: -1108.336
where: short stacking energy: -481.432
Base-Backbone interact. energy: -0.305
local terms energy: -486.366142
where:
bonds (distance) C4'-P energy: -100.210
bonds (distance) P-C4' energy: -91.719
flat angles C4'-P-C4' energy: -102.947
flat angles P-C4'-P energy: -59.043
tors. eta vs tors. theta energy: -132.446
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1546.358024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.358024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.963848 (E_RNA)
where:
Base-Base interactions energy: -1079.336
where: short stacking energy: -446.975
Base-Backbone interact. energy: -0.109
local terms energy: -468.519155
where:
bonds (distance) C4'-P energy: -82.329
bonds (distance) P-C4' energy: -88.029
flat angles C4'-P-C4' energy: -93.859
flat angles P-C4'-P energy: -69.363
tors. eta vs tors. theta energy: -134.939
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1458.902188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.997997 (E_RNA)
where:
Base-Base interactions energy: -1043.249
where: short stacking energy: -433.247
Base-Backbone interact. energy: -2.543
local terms energy: -419.205274
where:
bonds (distance) C4'-P energy: -70.876
bonds (distance) P-C4' energy: -78.686
flat angles C4'-P-C4' energy: -96.240
flat angles P-C4'-P energy: -59.217
tors. eta vs tors. theta energy: -114.187
Dist. restrs. and SS energy: 6.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1434.264669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.264669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.071667 (E_RNA)
where:
Base-Base interactions energy: -1006.090
where: short stacking energy: -434.682
Base-Backbone interact. energy: 0.138
local terms energy: -431.119826
where:
bonds (distance) C4'-P energy: -55.210
bonds (distance) P-C4' energy: -80.222
flat angles C4'-P-C4' energy: -102.122
flat angles P-C4'-P energy: -70.295
tors. eta vs tors. theta energy: -123.271
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -1334.596557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.596557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.087648 (E_RNA)
where:
Base-Base interactions energy: -943.821
where: short stacking energy: -395.009
Base-Backbone interact. energy: -0.020
local terms energy: -405.246345
where:
bonds (distance) C4'-P energy: -82.239
bonds (distance) P-C4' energy: -69.096
flat angles C4'-P-C4' energy: -97.141
flat angles P-C4'-P energy: -53.111
tors. eta vs tors. theta energy: -103.659
Dist. restrs. and SS energy: 14.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -1304.623614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.623614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.512878 (E_RNA)
where:
Base-Base interactions energy: -908.486
where: short stacking energy: -368.101
Base-Backbone interact. energy: -2.345
local terms energy: -395.681709
where:
bonds (distance) C4'-P energy: -84.104
bonds (distance) P-C4' energy: -74.054
flat angles C4'-P-C4' energy: -88.546
flat angles P-C4'-P energy: -53.900
tors. eta vs tors. theta energy: -95.077
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -1238.055825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.055825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.103465 (E_RNA)
where:
Base-Base interactions energy: -882.805
where: short stacking energy: -378.926
Base-Backbone interact. energy: -1.450
local terms energy: -361.849409
where:
bonds (distance) C4'-P energy: -60.213
bonds (distance) P-C4' energy: -74.318
flat angles C4'-P-C4' energy: -91.623
flat angles P-C4'-P energy: -40.600
tors. eta vs tors. theta energy: -95.096
Dist. restrs. and SS energy: 8.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -1147.031520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.031520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.527863 (E_RNA)
where:
Base-Base interactions energy: -797.083
where: short stacking energy: -328.915
Base-Backbone interact. energy: 1.443
local terms energy: -361.887734
where:
bonds (distance) C4'-P energy: -78.055
bonds (distance) P-C4' energy: -83.452
flat angles C4'-P-C4' energy: -79.885
flat angles P-C4'-P energy: -39.530
tors. eta vs tors. theta energy: -80.965
Dist. restrs. and SS energy: 10.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1645.132048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.430578 (E_RNA)
where:
Base-Base interactions energy: -1155.732
where: short stacking energy: -481.238
Base-Backbone interact. energy: -2.562
local terms energy: -488.137107
where:
bonds (distance) C4'-P energy: -93.865
bonds (distance) P-C4' energy: -96.586
flat angles C4'-P-C4' energy: -106.288
flat angles P-C4'-P energy: -65.055
tors. eta vs tors. theta energy: -126.344
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1582.730443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.730443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.374399 (E_RNA)
where:
Base-Base interactions energy: -1108.087
where: short stacking energy: -479.431
Base-Backbone interact. energy: -1.703
local terms energy: -477.583653
where:
bonds (distance) C4'-P energy: -88.799
bonds (distance) P-C4' energy: -89.404
flat angles C4'-P-C4' energy: -100.847
flat angles P-C4'-P energy: -65.125
tors. eta vs tors. theta energy: -133.409
Dist. restrs. and SS energy: 4.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1615.146198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.146198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.198344 (E_RNA)
where:
Base-Base interactions energy: -1145.944
where: short stacking energy: -488.573
Base-Backbone interact. energy: -1.096
local terms energy: -470.158598
where:
bonds (distance) C4'-P energy: -88.877
bonds (distance) P-C4' energy: -85.565
flat angles C4'-P-C4' energy: -93.171
flat angles P-C4'-P energy: -66.462
tors. eta vs tors. theta energy: -136.083
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1523.850495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.850495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.241138 (E_RNA)
where:
Base-Base interactions energy: -1056.744
where: short stacking energy: -450.256
Base-Backbone interact. energy: -2.008
local terms energy: -466.488423
where:
bonds (distance) C4'-P energy: -84.330
bonds (distance) P-C4' energy: -85.458
flat angles C4'-P-C4' energy: -102.790
flat angles P-C4'-P energy: -63.444
tors. eta vs tors. theta energy: -130.467
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1477.859012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.859012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.677177 (E_RNA)
where:
Base-Base interactions energy: -1034.214
where: short stacking energy: -425.787
Base-Backbone interact. energy: 1.612
local terms energy: -447.075337
where:
bonds (distance) C4'-P energy: -71.078
bonds (distance) P-C4' energy: -90.860
flat angles C4'-P-C4' energy: -96.468
flat angles P-C4'-P energy: -63.673
tors. eta vs tors. theta energy: -124.996
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1398.860305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.860305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.614886 (E_RNA)
where:
Base-Base interactions energy: -994.840
where: short stacking energy: -394.301
Base-Backbone interact. energy: 0.375
local terms energy: -407.149121
where:
bonds (distance) C4'-P energy: -81.926
bonds (distance) P-C4' energy: -78.376
flat angles C4'-P-C4' energy: -87.931
flat angles P-C4'-P energy: -51.793
tors. eta vs tors. theta energy: -107.124
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -1349.349529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.349529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.106314 (E_RNA)
where:
Base-Base interactions energy: -950.864
where: short stacking energy: -382.543
Base-Backbone interact. energy: -0.573
local terms energy: -402.669318
where:
bonds (distance) C4'-P energy: -73.216
bonds (distance) P-C4' energy: -72.843
flat angles C4'-P-C4' energy: -97.237
flat angles P-C4'-P energy: -45.096
tors. eta vs tors. theta energy: -114.278
Dist. restrs. and SS energy: 4.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -1327.887691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.887691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.154961 (E_RNA)
where:
Base-Base interactions energy: -963.964
where: short stacking energy: -392.711
Base-Backbone interact. energy: 4.261
local terms energy: -383.452297
where:
bonds (distance) C4'-P energy: -67.973
bonds (distance) P-C4' energy: -72.728
flat angles C4'-P-C4' energy: -87.378
flat angles P-C4'-P energy: -52.022
tors. eta vs tors. theta energy: -103.351
Dist. restrs. and SS energy: 15.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -1249.971083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.971083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.146994 (E_RNA)
where:
Base-Base interactions energy: -889.849
where: short stacking energy: -354.583
Base-Backbone interact. energy: 0.253
local terms energy: -365.551127
where:
bonds (distance) C4'-P energy: -70.319
bonds (distance) P-C4' energy: -60.199
flat angles C4'-P-C4' energy: -85.531
flat angles P-C4'-P energy: -62.487
tors. eta vs tors. theta energy: -87.015
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -1111.215350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.215350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.584359 (E_RNA)
where:
Base-Base interactions energy: -807.754
where: short stacking energy: -327.346
Base-Backbone interact. energy: 7.947
local terms energy: -318.777360
where:
bonds (distance) C4'-P energy: -71.091
bonds (distance) P-C4' energy: -61.424
flat angles C4'-P-C4' energy: -80.799
flat angles P-C4'-P energy: -34.683
tors. eta vs tors. theta energy: -70.780
Dist. restrs. and SS energy: 7.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1632.518549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.518549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.243470 (E_RNA)
where:
Base-Base interactions energy: -1144.510
where: short stacking energy: -489.059
Base-Backbone interact. energy: 1.304
local terms energy: -491.037899
where:
bonds (distance) C4'-P energy: -85.476
bonds (distance) P-C4' energy: -91.717
flat angles C4'-P-C4' energy: -105.974
flat angles P-C4'-P energy: -71.791
tors. eta vs tors. theta energy: -136.079
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1603.123132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.123132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.551450 (E_RNA)
where:
Base-Base interactions energy: -1129.052
where: short stacking energy: -485.332
Base-Backbone interact. energy: 0.931
local terms energy: -477.430062
where:
bonds (distance) C4'-P energy: -87.689
bonds (distance) P-C4' energy: -81.816
flat angles C4'-P-C4' energy: -97.635
flat angles P-C4'-P energy: -73.896
tors. eta vs tors. theta energy: -136.394
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1614.873896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.873896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.363777 (E_RNA)
where:
Base-Base interactions energy: -1132.450
where: short stacking energy: -511.323
Base-Backbone interact. energy: -1.739
local terms energy: -482.174706
where:
bonds (distance) C4'-P energy: -87.656
bonds (distance) P-C4' energy: -83.385
flat angles C4'-P-C4' energy: -101.509
flat angles P-C4'-P energy: -72.791
tors. eta vs tors. theta energy: -136.833
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1552.982461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.982461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.461172 (E_RNA)
where:
Base-Base interactions energy: -1091.349
where: short stacking energy: -477.131
Base-Backbone interact. energy: -2.971
local terms energy: -461.141179
where:
bonds (distance) C4'-P energy: -82.666
bonds (distance) P-C4' energy: -84.375
flat angles C4'-P-C4' energy: -100.129
flat angles P-C4'-P energy: -63.172
tors. eta vs tors. theta energy: -130.799
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1506.548648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.548648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.555482 (E_RNA)
where:
Base-Base interactions energy: -1056.822
where: short stacking energy: -463.727
Base-Backbone interact. energy: 0.646
local terms energy: -452.379459
where:
bonds (distance) C4'-P energy: -73.386
bonds (distance) P-C4' energy: -86.095
flat angles C4'-P-C4' energy: -96.906
flat angles P-C4'-P energy: -65.303
tors. eta vs tors. theta energy: -130.688
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1415.111612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.111612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.973276 (E_RNA)
where:
Base-Base interactions energy: -996.471
where: short stacking energy: -429.817
Base-Backbone interact. energy: -1.034
local terms energy: -419.468220
where:
bonds (distance) C4'-P energy: -67.760
bonds (distance) P-C4' energy: -81.003
flat angles C4'-P-C4' energy: -89.368
flat angles P-C4'-P energy: -58.874
tors. eta vs tors. theta energy: -122.464
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -1375.257858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.257858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.062789 (E_RNA)
where:
Base-Base interactions energy: -977.867
where: short stacking energy: -425.824
Base-Backbone interact. energy: -1.760
local terms energy: -397.435611
where:
bonds (distance) C4'-P energy: -57.356
bonds (distance) P-C4' energy: -86.597
flat angles C4'-P-C4' energy: -90.355
flat angles P-C4'-P energy: -54.532
tors. eta vs tors. theta energy: -108.595
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -1269.804581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.804581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.889338 (E_RNA)
where:
Base-Base interactions energy: -887.886
where: short stacking energy: -373.908
Base-Backbone interact. energy: -0.631
local terms energy: -388.372412
where:
bonds (distance) C4'-P energy: -71.927
bonds (distance) P-C4' energy: -82.079
flat angles C4'-P-C4' energy: -74.982
flat angles P-C4'-P energy: -63.850
tors. eta vs tors. theta energy: -95.534
Dist. restrs. and SS energy: 7.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -1242.446041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.446041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.755303 (E_RNA)
where:
Base-Base interactions energy: -886.505
where: short stacking energy: -369.313
Base-Backbone interact. energy: 1.895
local terms energy: -374.144973
where:
bonds (distance) C4'-P energy: -88.925
bonds (distance) P-C4' energy: -60.889
flat angles C4'-P-C4' energy: -79.059
flat angles P-C4'-P energy: -54.748
tors. eta vs tors. theta energy: -90.524
Dist. restrs. and SS energy: 16.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -1134.507729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.507729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.874728 (E_RNA)
where:
Base-Base interactions energy: -790.452
where: short stacking energy: -332.868
Base-Backbone interact. energy: -0.541
local terms energy: -351.882425
where:
bonds (distance) C4'-P energy: -52.819
bonds (distance) P-C4' energy: -73.282
flat angles C4'-P-C4' energy: -76.772
flat angles P-C4'-P energy: -63.874
tors. eta vs tors. theta energy: -85.136
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1654.787891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.787891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.057039 (E_RNA)
where:
Base-Base interactions energy: -1169.588
where: short stacking energy: -507.261
Base-Backbone interact. energy: -4.211
local terms energy: -484.258686
where:
bonds (distance) C4'-P energy: -88.755
bonds (distance) P-C4' energy: -85.482
flat angles C4'-P-C4' energy: -105.654
flat angles P-C4'-P energy: -69.432
tors. eta vs tors. theta energy: -134.936
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1567.790419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.790419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.936297 (E_RNA)
where:
Base-Base interactions energy: -1115.757
where: short stacking energy: -472.450
Base-Backbone interact. energy: -2.063
local terms energy: -457.115434
where:
bonds (distance) C4'-P energy: -78.577
bonds (distance) P-C4' energy: -91.328
flat angles C4'-P-C4' energy: -97.368
flat angles P-C4'-P energy: -59.908
tors. eta vs tors. theta energy: -129.935
Dist. restrs. and SS energy: 7.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1615.446929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.446929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.762573 (E_RNA)
where:
Base-Base interactions energy: -1123.415
where: short stacking energy: -482.407
Base-Backbone interact. energy: -1.766
local terms energy: -492.581439
where:
bonds (distance) C4'-P energy: -78.117
bonds (distance) P-C4' energy: -101.513
flat angles C4'-P-C4' energy: -105.913
flat angles P-C4'-P energy: -62.245
tors. eta vs tors. theta energy: -144.794
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1552.645968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.645968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.171801 (E_RNA)
where:
Base-Base interactions energy: -1102.437
where: short stacking energy: -466.567
Base-Backbone interact. energy: 1.826
local terms energy: -453.560856
where:
bonds (distance) C4'-P energy: -80.853
bonds (distance) P-C4' energy: -70.948
flat angles C4'-P-C4' energy: -94.996
flat angles P-C4'-P energy: -69.423
tors. eta vs tors. theta energy: -137.341
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1491.091318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.091318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.803186 (E_RNA)
where:
Base-Base interactions energy: -1066.666
where: short stacking energy: -451.429
Base-Backbone interact. energy: 0.187
local terms energy: -427.324219
where:
bonds (distance) C4'-P energy: -68.483
bonds (distance) P-C4' energy: -82.893
flat angles C4'-P-C4' energy: -91.844
flat angles P-C4'-P energy: -61.765
tors. eta vs tors. theta energy: -122.339
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1395.451175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.451175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.973544 (E_RNA)
where:
Base-Base interactions energy: -981.380
where: short stacking energy: -412.384
Base-Backbone interact. energy: -1.067
local terms energy: -415.526339
where:
bonds (distance) C4'-P energy: -71.794
bonds (distance) P-C4' energy: -85.465
flat angles C4'-P-C4' energy: -98.953
flat angles P-C4'-P energy: -52.076
tors. eta vs tors. theta energy: -107.239
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -1395.190022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.190022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.931924 (E_RNA)
where:
Base-Base interactions energy: -981.414
where: short stacking energy: -401.021
Base-Backbone interact. energy: 0.035
local terms energy: -417.553057
where:
bonds (distance) C4'-P energy: -80.206
bonds (distance) P-C4' energy: -82.163
flat angles C4'-P-C4' energy: -89.592
flat angles P-C4'-P energy: -52.736
tors. eta vs tors. theta energy: -112.857
Dist. restrs. and SS energy: 3.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -1305.378120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.378120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.789572 (E_RNA)
where:
Base-Base interactions energy: -915.190
where: short stacking energy: -378.262
Base-Backbone interact. energy: -3.509
local terms energy: -389.090877
where:
bonds (distance) C4'-P energy: -62.943
bonds (distance) P-C4' energy: -82.577
flat angles C4'-P-C4' energy: -88.911
flat angles P-C4'-P energy: -56.448
tors. eta vs tors. theta energy: -98.212
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -1241.899135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.899135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.707048 (E_RNA)
where:
Base-Base interactions energy: -899.442
where: short stacking energy: -367.025
Base-Backbone interact. energy: 3.148
local terms energy: -367.413394
where:
bonds (distance) C4'-P energy: -71.097
bonds (distance) P-C4' energy: -73.790
flat angles C4'-P-C4' energy: -97.159
flat angles P-C4'-P energy: -45.211
tors. eta vs tors. theta energy: -80.156
Dist. restrs. and SS energy: 21.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -1147.551526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.551526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.900305 (E_RNA)
where:
Base-Base interactions energy: -794.451
where: short stacking energy: -330.875
Base-Backbone interact. energy: 3.795
local terms energy: -366.243719
where:
bonds (distance) C4'-P energy: -77.194
bonds (distance) P-C4' energy: -69.259
flat angles C4'-P-C4' energy: -83.921
flat angles P-C4'-P energy: -53.285
tors. eta vs tors. theta energy: -82.585
Dist. restrs. and SS energy: 9.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1638.176129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.176129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.061274 (E_RNA)
where:
Base-Base interactions energy: -1137.487
where: short stacking energy: -481.093
Base-Backbone interact. energy: -2.152
local terms energy: -499.422841
where:
bonds (distance) C4'-P energy: -91.053
bonds (distance) P-C4' energy: -100.505
flat angles C4'-P-C4' energy: -102.688
flat angles P-C4'-P energy: -69.237
tors. eta vs tors. theta energy: -135.940
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1623.122342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.122342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.225593 (E_RNA)
where:
Base-Base interactions energy: -1135.330
where: short stacking energy: -490.894
Base-Backbone interact. energy: -1.355
local terms energy: -487.539937
where:
bonds (distance) C4'-P energy: -89.795
bonds (distance) P-C4' energy: -79.114
flat angles C4'-P-C4' energy: -109.520
flat angles P-C4'-P energy: -65.618
tors. eta vs tors. theta energy: -143.494
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1543.590516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.590516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.845807 (E_RNA)
where:
Base-Base interactions energy: -1089.609
where: short stacking energy: -460.211
Base-Backbone interact. energy: -1.303
local terms energy: -459.933355
where:
bonds (distance) C4'-P energy: -79.668
bonds (distance) P-C4' energy: -91.591
flat angles C4'-P-C4' energy: -98.873
flat angles P-C4'-P energy: -59.464
tors. eta vs tors. theta energy: -130.338
Dist. restrs. and SS energy: 7.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1517.217581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.217581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.502894 (E_RNA)
where:
Base-Base interactions energy: -1063.198
where: short stacking energy: -450.805
Base-Backbone interact. energy: -1.303
local terms energy: -455.001711
where:
bonds (distance) C4'-P energy: -69.802
bonds (distance) P-C4' energy: -85.221
flat angles C4'-P-C4' energy: -98.870
flat angles P-C4'-P energy: -71.708
tors. eta vs tors. theta energy: -129.401
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1448.358855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.358855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.076479 (E_RNA)
where:
Base-Base interactions energy: -1004.920
where: short stacking energy: -429.751
Base-Backbone interact. energy: -2.426
local terms energy: -442.730240
where:
bonds (distance) C4'-P energy: -84.516
bonds (distance) P-C4' energy: -89.184
flat angles C4'-P-C4' energy: -88.102
flat angles P-C4'-P energy: -56.913
tors. eta vs tors. theta energy: -124.016
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1408.954600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.954600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.596013 (E_RNA)
where:
Base-Base interactions energy: -1019.165
where: short stacking energy: -444.688
Base-Backbone interact. energy: 1.957
local terms energy: -394.388086
where:
bonds (distance) C4'-P energy: -71.039
bonds (distance) P-C4' energy: -69.427
flat angles C4'-P-C4' energy: -89.508
flat angles P-C4'-P energy: -50.125
tors. eta vs tors. theta energy: -114.289
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -1395.720735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.720735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.193584 (E_RNA)
where:
Base-Base interactions energy: -1006.147
where: short stacking energy: -409.710
Base-Backbone interact. energy: -1.590
local terms energy: -391.456368
where:
bonds (distance) C4'-P energy: -65.817
bonds (distance) P-C4' energy: -81.179
flat angles C4'-P-C4' energy: -77.636
flat angles P-C4'-P energy: -46.365
tors. eta vs tors. theta energy: -120.459
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -1318.486702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.486702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.505876 (E_RNA)
where:
Base-Base interactions energy: -951.636
where: short stacking energy: -369.999
Base-Backbone interact. energy: -0.875
local terms energy: -369.995418
where:
bonds (distance) C4'-P energy: -74.978
bonds (distance) P-C4' energy: -69.594
flat angles C4'-P-C4' energy: -82.661
flat angles P-C4'-P energy: -55.579
tors. eta vs tors. theta energy: -87.183
Dist. restrs. and SS energy: 4.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -1211.588471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.588471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.021491 (E_RNA)
where:
Base-Base interactions energy: -859.509
where: short stacking energy: -356.664
Base-Backbone interact. energy: -1.781
local terms energy: -370.730798
where:
bonds (distance) C4'-P energy: -56.732
bonds (distance) P-C4' energy: -81.798
flat angles C4'-P-C4' energy: -89.013
flat angles P-C4'-P energy: -60.837
tors. eta vs tors. theta energy: -82.351
Dist. restrs. and SS energy: 20.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -1124.436694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.436694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.147877 (E_RNA)
where:
Base-Base interactions energy: -791.307
where: short stacking energy: -325.300
Base-Backbone interact. energy: -0.960
local terms energy: -351.881299
where:
bonds (distance) C4'-P energy: -65.577
bonds (distance) P-C4' energy: -55.257
flat angles C4'-P-C4' energy: -87.037
flat angles P-C4'-P energy: -50.371
tors. eta vs tors. theta energy: -93.639
Dist. restrs. and SS energy: 19.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1645.102087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.102087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.156127 (E_RNA)
where:
Base-Base interactions energy: -1137.026
where: short stacking energy: -493.864
Base-Backbone interact. energy: -0.668
local terms energy: -508.461711
where:
bonds (distance) C4'-P energy: -88.721
bonds (distance) P-C4' energy: -104.092
flat angles C4'-P-C4' energy: -101.342
flat angles P-C4'-P energy: -77.671
tors. eta vs tors. theta energy: -136.636
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1606.723933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.723933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.070864 (E_RNA)
where:
Base-Base interactions energy: -1126.720
where: short stacking energy: -491.211
Base-Backbone interact. energy: -1.132
local terms energy: -480.218693
where:
bonds (distance) C4'-P energy: -88.844
bonds (distance) P-C4' energy: -97.943
flat angles C4'-P-C4' energy: -96.260
flat angles P-C4'-P energy: -55.774
tors. eta vs tors. theta energy: -141.397
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1549.032711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.032711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.515709 (E_RNA)
where:
Base-Base interactions energy: -1082.518
where: short stacking energy: -461.108
Base-Backbone interact. energy: -1.707
local terms energy: -465.290340
where:
bonds (distance) C4'-P energy: -77.124
bonds (distance) P-C4' energy: -83.617
flat angles C4'-P-C4' energy: -107.321
flat angles P-C4'-P energy: -74.128
tors. eta vs tors. theta energy: -123.101
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1524.790264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.790264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.121739 (E_RNA)
where:
Base-Base interactions energy: -1076.697
where: short stacking energy: -459.595
Base-Backbone interact. energy: -3.383
local terms energy: -446.042075
where:
bonds (distance) C4'-P energy: -75.759
bonds (distance) P-C4' energy: -81.466
flat angles C4'-P-C4' energy: -97.098
flat angles P-C4'-P energy: -60.567
tors. eta vs tors. theta energy: -131.152
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1450.170289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.170289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.487513 (E_RNA)
where:
Base-Base interactions energy: -985.814
where: short stacking energy: -414.420
Base-Backbone interact. energy: -0.749
local terms energy: -465.924125
where:
bonds (distance) C4'-P energy: -82.911
bonds (distance) P-C4' energy: -102.028
flat angles C4'-P-C4' energy: -102.707
flat angles P-C4'-P energy: -51.098
tors. eta vs tors. theta energy: -127.180
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1398.328776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.328776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.534310 (E_RNA)
where:
Base-Base interactions energy: -990.509
where: short stacking energy: -417.834
Base-Backbone interact. energy: -3.554
local terms energy: -406.471430
where:
bonds (distance) C4'-P energy: -76.619
bonds (distance) P-C4' energy: -72.432
flat angles C4'-P-C4' energy: -83.728
flat angles P-C4'-P energy: -62.366
tors. eta vs tors. theta energy: -111.326
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -1360.960052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.960052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.379628 (E_RNA)
where:
Base-Base interactions energy: -952.931
where: short stacking energy: -385.228
Base-Backbone interact. energy: -2.596
local terms energy: -406.852166
where:
bonds (distance) C4'-P energy: -73.451
bonds (distance) P-C4' energy: -72.499
flat angles C4'-P-C4' energy: -86.978
flat angles P-C4'-P energy: -64.736
tors. eta vs tors. theta energy: -109.188
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -1353.294280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.802328 (E_RNA)
where:
Base-Base interactions energy: -964.331
where: short stacking energy: -387.596
Base-Backbone interact. energy: -2.435
local terms energy: -390.036140
where:
bonds (distance) C4'-P energy: -73.950
bonds (distance) P-C4' energy: -80.504
flat angles C4'-P-C4' energy: -89.985
flat angles P-C4'-P energy: -42.735
tors. eta vs tors. theta energy: -102.862
Dist. restrs. and SS energy: 3.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -1249.447834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.447834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.391218 (E_RNA)
where:
Base-Base interactions energy: -891.408
where: short stacking energy: -360.368
Base-Backbone interact. energy: -3.176
local terms energy: -367.807848
where:
bonds (distance) C4'-P energy: -64.351
bonds (distance) P-C4' energy: -69.372
flat angles C4'-P-C4' energy: -83.415
flat angles P-C4'-P energy: -59.181
tors. eta vs tors. theta energy: -91.489
Dist. restrs. and SS energy: 12.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -1114.773763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.773763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.181483 (E_RNA)
where:
Base-Base interactions energy: -765.530
where: short stacking energy: -346.773
Base-Backbone interact. energy: -4.451
local terms energy: -362.200593
where:
bonds (distance) C4'-P energy: -59.768
bonds (distance) P-C4' energy: -84.684
flat angles C4'-P-C4' energy: -79.233
flat angles P-C4'-P energy: -40.140
tors. eta vs tors. theta energy: -98.377
Dist. restrs. and SS energy: 17.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1655.143275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.143275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.972259 (E_RNA)
where:
Base-Base interactions energy: -1154.042
where: short stacking energy: -497.143
Base-Backbone interact. energy: -3.947
local terms energy: -497.983459
where:
bonds (distance) C4'-P energy: -87.585
bonds (distance) P-C4' energy: -102.682
flat angles C4'-P-C4' energy: -95.685
flat angles P-C4'-P energy: -67.985
tors. eta vs tors. theta energy: -144.046
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1609.438818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.438818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.371692 (E_RNA)
where:
Base-Base interactions energy: -1129.086
where: short stacking energy: -488.776
Base-Backbone interact. energy: -2.698
local terms energy: -479.587553
where:
bonds (distance) C4'-P energy: -92.867
bonds (distance) P-C4' energy: -88.322
flat angles C4'-P-C4' energy: -94.952
flat angles P-C4'-P energy: -68.995
tors. eta vs tors. theta energy: -134.451
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1578.550253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.550253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.093432 (E_RNA)
where:
Base-Base interactions energy: -1105.684
where: short stacking energy: -482.560
Base-Backbone interact. energy: -1.535
local terms energy: -472.875170
where:
bonds (distance) C4'-P energy: -90.276
bonds (distance) P-C4' energy: -82.475
flat angles C4'-P-C4' energy: -97.788
flat angles P-C4'-P energy: -67.823
tors. eta vs tors. theta energy: -134.513
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1533.051502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.051502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.584757 (E_RNA)
where:
Base-Base interactions energy: -1074.821
where: short stacking energy: -434.131
Base-Backbone interact. energy: 0.269
local terms energy: -461.031819
where:
bonds (distance) C4'-P energy: -66.699
bonds (distance) P-C4' energy: -100.200
flat angles C4'-P-C4' energy: -92.314
flat angles P-C4'-P energy: -70.481
tors. eta vs tors. theta energy: -131.338
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1506.201883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.201883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.799970 (E_RNA)
where:
Base-Base interactions energy: -1057.498
where: short stacking energy: -445.339
Base-Backbone interact. energy: -0.160
local terms energy: -450.141857
where:
bonds (distance) C4'-P energy: -63.752
bonds (distance) P-C4' energy: -95.050
flat angles C4'-P-C4' energy: -95.391
flat angles P-C4'-P energy: -62.250
tors. eta vs tors. theta energy: -133.699
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1399.669695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.669695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.452723 (E_RNA)
where:
Base-Base interactions energy: -976.858
where: short stacking energy: -437.814
Base-Backbone interact. energy: -1.731
local terms energy: -424.863730
where:
bonds (distance) C4'-P energy: -65.722
bonds (distance) P-C4' energy: -92.947
flat angles C4'-P-C4' energy: -82.908
flat angles P-C4'-P energy: -60.367
tors. eta vs tors. theta energy: -122.919
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -1372.637574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.637574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.328537 (E_RNA)
where:
Base-Base interactions energy: -966.699
where: short stacking energy: -423.217
Base-Backbone interact. energy: -1.472
local terms energy: -407.157787
where:
bonds (distance) C4'-P energy: -66.318
bonds (distance) P-C4' energy: -71.505
flat angles C4'-P-C4' energy: -91.202
flat angles P-C4'-P energy: -59.390
tors. eta vs tors. theta energy: -118.743
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -1265.064436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.064436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.830491 (E_RNA)
where:
Base-Base interactions energy: -916.123
where: short stacking energy: -381.753
Base-Backbone interact. energy: 3.666
local terms energy: -367.374181
where:
bonds (distance) C4'-P energy: -70.843
bonds (distance) P-C4' energy: -67.959
flat angles C4'-P-C4' energy: -81.167
flat angles P-C4'-P energy: -46.192
tors. eta vs tors. theta energy: -101.214
Dist. restrs. and SS energy: 14.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -1256.092808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.092808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.776299 (E_RNA)
where:
Base-Base interactions energy: -898.845
where: short stacking energy: -380.031
Base-Backbone interact. energy: -2.172
local terms energy: -359.759304
where:
bonds (distance) C4'-P energy: -62.570
bonds (distance) P-C4' energy: -60.878
flat angles C4'-P-C4' energy: -91.704
flat angles P-C4'-P energy: -50.200
tors. eta vs tors. theta energy: -94.406
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -1144.545129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.545129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.284913 (E_RNA)
where:
Base-Base interactions energy: -799.742
where: short stacking energy: -316.021
Base-Backbone interact. energy: 2.227
local terms energy: -352.770419
where:
bonds (distance) C4'-P energy: -65.791
bonds (distance) P-C4' energy: -71.489
flat angles C4'-P-C4' energy: -79.198
flat angles P-C4'-P energy: -54.380
tors. eta vs tors. theta energy: -81.913
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1618.606591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.606591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.366320 (E_RNA)
where:
Base-Base interactions energy: -1150.120
where: short stacking energy: -493.502
Base-Backbone interact. energy: -4.205
local terms energy: -466.041709
where:
bonds (distance) C4'-P energy: -67.506
bonds (distance) P-C4' energy: -90.142
flat angles C4'-P-C4' energy: -107.201
flat angles P-C4'-P energy: -59.696
tors. eta vs tors. theta energy: -141.496
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1634.812150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.812150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.752069 (E_RNA)
where:
Base-Base interactions energy: -1132.132
where: short stacking energy: -491.616
Base-Backbone interact. energy: 0.462
local terms energy: -506.081365
where:
bonds (distance) C4'-P energy: -85.720
bonds (distance) P-C4' energy: -89.268
flat angles C4'-P-C4' energy: -107.555
flat angles P-C4'-P energy: -75.677
tors. eta vs tors. theta energy: -147.861
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1607.587472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.587472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.908429 (E_RNA)
where:
Base-Base interactions energy: -1127.433
where: short stacking energy: -470.240
Base-Backbone interact. energy: -2.412
local terms energy: -479.063214
where:
bonds (distance) C4'-P energy: -82.240
bonds (distance) P-C4' energy: -80.943
flat angles C4'-P-C4' energy: -102.977
flat angles P-C4'-P energy: -64.018
tors. eta vs tors. theta energy: -148.886
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1523.427858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.427858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.633725 (E_RNA)
where:
Base-Base interactions energy: -1086.060
where: short stacking energy: -467.993
Base-Backbone interact. energy: 2.848
local terms energy: -446.421174
where:
bonds (distance) C4'-P energy: -74.072
bonds (distance) P-C4' energy: -75.328
flat angles C4'-P-C4' energy: -98.217
flat angles P-C4'-P energy: -66.451
tors. eta vs tors. theta energy: -132.353
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1465.956604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.956604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.278189 (E_RNA)
where:
Base-Base interactions energy: -1013.348
where: short stacking energy: -433.152
Base-Backbone interact. energy: -0.996
local terms energy: -452.933853
where:
bonds (distance) C4'-P energy: -90.617
bonds (distance) P-C4' energy: -76.174
flat angles C4'-P-C4' energy: -100.066
flat angles P-C4'-P energy: -59.147
tors. eta vs tors. theta energy: -126.929
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1451.138237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.138237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.983507 (E_RNA)
where:
Base-Base interactions energy: -1009.265
where: short stacking energy: -424.411
Base-Backbone interact. energy: 1.036
local terms energy: -444.754111
where:
bonds (distance) C4'-P energy: -99.226
bonds (distance) P-C4' energy: -83.669
flat angles C4'-P-C4' energy: -96.712
flat angles P-C4'-P energy: -50.121
tors. eta vs tors. theta energy: -115.026
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -1362.303146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.303146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.889697 (E_RNA)
where:
Base-Base interactions energy: -971.372
where: short stacking energy: -401.049
Base-Backbone interact. energy: -1.583
local terms energy: -391.934578
where:
bonds (distance) C4'-P energy: -68.574
bonds (distance) P-C4' energy: -66.173
flat angles C4'-P-C4' energy: -91.324
flat angles P-C4'-P energy: -56.469
tors. eta vs tors. theta energy: -109.395
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -1231.461427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.461427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.912713 (E_RNA)
where:
Base-Base interactions energy: -882.386
where: short stacking energy: -344.862
Base-Backbone interact. energy: -0.774
local terms energy: -367.752529
where:
bonds (distance) C4'-P energy: -62.794
bonds (distance) P-C4' energy: -72.053
flat angles C4'-P-C4' energy: -80.306
flat angles P-C4'-P energy: -61.113
tors. eta vs tors. theta energy: -91.486
Dist. restrs. and SS energy: 19.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -1269.415480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.415480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.642220 (E_RNA)
where:
Base-Base interactions energy: -909.072
where: short stacking energy: -375.106
Base-Backbone interact. energy: -2.349
local terms energy: -363.220866
where:
bonds (distance) C4'-P energy: -68.660
bonds (distance) P-C4' energy: -69.703
flat angles C4'-P-C4' energy: -85.589
flat angles P-C4'-P energy: -51.351
tors. eta vs tors. theta energy: -87.918
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -1140.433143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.433143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.246378 (E_RNA)
where:
Base-Base interactions energy: -788.511
where: short stacking energy: -330.459
Base-Backbone interact. energy: 0.172
local terms energy: -368.907671
where:
bonds (distance) C4'-P energy: -71.750
bonds (distance) P-C4' energy: -77.788
flat angles C4'-P-C4' energy: -82.589
flat angles P-C4'-P energy: -56.023
tors. eta vs tors. theta energy: -80.758
Dist. restrs. and SS energy: 16.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1669.251789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.251789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.378803 (E_RNA)
where:
Base-Base interactions energy: -1173.993
where: short stacking energy: -487.440
Base-Backbone interact. energy: -1.540
local terms energy: -494.845474
where:
bonds (distance) C4'-P energy: -86.704
bonds (distance) P-C4' energy: -86.603
flat angles C4'-P-C4' energy: -96.503
flat angles P-C4'-P energy: -79.975
tors. eta vs tors. theta energy: -145.061
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1645.952954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.952954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.209945 (E_RNA)
where:
Base-Base interactions energy: -1159.965
where: short stacking energy: -497.251
Base-Backbone interact. energy: -2.525
local terms energy: -485.720220
where:
bonds (distance) C4'-P energy: -92.840
bonds (distance) P-C4' energy: -76.919
flat angles C4'-P-C4' energy: -103.872
flat angles P-C4'-P energy: -65.068
tors. eta vs tors. theta energy: -147.020
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1592.302498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.302498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.994497 (E_RNA)
where:
Base-Base interactions energy: -1103.813
where: short stacking energy: -489.491
Base-Backbone interact. energy: -1.784
local terms energy: -488.398208
where:
bonds (distance) C4'-P energy: -98.203
bonds (distance) P-C4' energy: -94.947
flat angles C4'-P-C4' energy: -98.156
flat angles P-C4'-P energy: -53.502
tors. eta vs tors. theta energy: -143.590
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1497.724629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.724629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.409252 (E_RNA)
where:
Base-Base interactions energy: -1035.827
where: short stacking energy: -435.076
Base-Backbone interact. energy: 0.415
local terms energy: -466.997332
where:
bonds (distance) C4'-P energy: -95.300
bonds (distance) P-C4' energy: -90.556
flat angles C4'-P-C4' energy: -92.922
flat angles P-C4'-P energy: -62.993
tors. eta vs tors. theta energy: -125.227
Dist. restrs. and SS energy: 4.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1482.498688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.498688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.340407 (E_RNA)
where:
Base-Base interactions energy: -1031.009
where: short stacking energy: -458.784
Base-Backbone interact. energy: 0.106
local terms energy: -453.437512
where:
bonds (distance) C4'-P energy: -91.661
bonds (distance) P-C4' energy: -88.014
flat angles C4'-P-C4' energy: -100.983
flat angles P-C4'-P energy: -48.590
tors. eta vs tors. theta energy: -124.190
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1425.627584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.627584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.188537 (E_RNA)
where:
Base-Base interactions energy: -1001.915
where: short stacking energy: -410.624
Base-Backbone interact. energy: -2.174
local terms energy: -424.100330
where:
bonds (distance) C4'-P energy: -79.123
bonds (distance) P-C4' energy: -70.938
flat angles C4'-P-C4' energy: -89.694
flat angles P-C4'-P energy: -72.000
tors. eta vs tors. theta energy: -112.346
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1339.891577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.891577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.680154 (E_RNA)
where:
Base-Base interactions energy: -920.557
where: short stacking energy: -396.000
Base-Backbone interact. energy: -1.073
local terms energy: -421.049788
where:
bonds (distance) C4'-P energy: -77.752
bonds (distance) P-C4' energy: -85.217
flat angles C4'-P-C4' energy: -80.674
flat angles P-C4'-P energy: -68.304
tors. eta vs tors. theta energy: -109.103
Dist. restrs. and SS energy: 2.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -1323.921101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.921101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.481843 (E_RNA)
where:
Base-Base interactions energy: -950.359
where: short stacking energy: -374.358
Base-Backbone interact. energy: -2.003
local terms energy: -378.119774
where:
bonds (distance) C4'-P energy: -65.768
bonds (distance) P-C4' energy: -84.010
flat angles C4'-P-C4' energy: -76.525
flat angles P-C4'-P energy: -65.019
tors. eta vs tors. theta energy: -86.797
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -1218.098309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.098309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.654730 (E_RNA)
where:
Base-Base interactions energy: -886.394
where: short stacking energy: -368.261
Base-Backbone interact. energy: -1.925
local terms energy: -349.335888
where:
bonds (distance) C4'-P energy: -82.695
bonds (distance) P-C4' energy: -61.135
flat angles C4'-P-C4' energy: -73.883
flat angles P-C4'-P energy: -43.950
tors. eta vs tors. theta energy: -87.672
Dist. restrs. and SS energy: 19.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -1175.012490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.575417 (E_RNA)
where:
Base-Base interactions energy: -825.526
where: short stacking energy: -334.532
Base-Backbone interact. energy: 0.040
local terms energy: -359.088789
where:
bonds (distance) C4'-P energy: -61.931
bonds (distance) P-C4' energy: -85.402
flat angles C4'-P-C4' energy: -89.878
flat angles P-C4'-P energy: -36.558
tors. eta vs tors. theta energy: -85.321
Dist. restrs. and SS energy: 9.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1707.058344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.058344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.707040 (E_RNA)
where:
Base-Base interactions energy: -1206.492
where: short stacking energy: -507.313
Base-Backbone interact. energy: 1.163
local terms energy: -503.378081
where:
bonds (distance) C4'-P energy: -89.726
bonds (distance) P-C4' energy: -81.879
flat angles C4'-P-C4' energy: -112.445
flat angles P-C4'-P energy: -71.376
tors. eta vs tors. theta energy: -147.953
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1625.579085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.579085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.635432 (E_RNA)
where:
Base-Base interactions energy: -1133.614
where: short stacking energy: -474.763
Base-Backbone interact. energy: -1.427
local terms energy: -492.594795
where:
bonds (distance) C4'-P energy: -89.318
bonds (distance) P-C4' energy: -102.740
flat angles C4'-P-C4' energy: -97.060
flat angles P-C4'-P energy: -72.851
tors. eta vs tors. theta energy: -130.626
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1602.636242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.413528 (E_RNA)
where:
Base-Base interactions energy: -1113.638
where: short stacking energy: -477.412
Base-Backbone interact. energy: -1.533
local terms energy: -489.242705
where:
bonds (distance) C4'-P energy: -99.079
bonds (distance) P-C4' energy: -76.765
flat angles C4'-P-C4' energy: -104.936
flat angles P-C4'-P energy: -71.963
tors. eta vs tors. theta energy: -136.501
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1527.065161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.065161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.910552 (E_RNA)
where:
Base-Base interactions energy: -1081.184
where: short stacking energy: -442.993
Base-Backbone interact. energy: -1.487
local terms energy: -451.238897
where:
bonds (distance) C4'-P energy: -82.262
bonds (distance) P-C4' energy: -83.605
flat angles C4'-P-C4' energy: -91.619
flat angles P-C4'-P energy: -59.793
tors. eta vs tors. theta energy: -133.960
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1482.687267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.687267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.778469 (E_RNA)
where:
Base-Base interactions energy: -1034.428
where: short stacking energy: -446.732
Base-Backbone interact. energy: -2.079
local terms energy: -448.270723
where:
bonds (distance) C4'-P energy: -82.823
bonds (distance) P-C4' energy: -85.571
flat angles C4'-P-C4' energy: -91.197
flat angles P-C4'-P energy: -58.500
tors. eta vs tors. theta energy: -130.181
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1402.755136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.755136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.960057 (E_RNA)
where:
Base-Base interactions energy: -992.345
where: short stacking energy: -415.762
Base-Backbone interact. energy: -2.862
local terms energy: -408.752682
where:
bonds (distance) C4'-P energy: -72.886
bonds (distance) P-C4' energy: -74.520
flat angles C4'-P-C4' energy: -88.336
flat angles P-C4'-P energy: -71.540
tors. eta vs tors. theta energy: -101.471
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -1339.129772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.129772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.815530 (E_RNA)
where:
Base-Base interactions energy: -939.250
where: short stacking energy: -402.663
Base-Backbone interact. energy: -1.554
local terms energy: -402.011080
where:
bonds (distance) C4'-P energy: -78.897
bonds (distance) P-C4' energy: -76.370
flat angles C4'-P-C4' energy: -92.363
flat angles P-C4'-P energy: -58.775
tors. eta vs tors. theta energy: -95.606
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -1347.441077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.441077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.166205 (E_RNA)
where:
Base-Base interactions energy: -913.523
where: short stacking energy: -375.052
Base-Backbone interact. energy: -1.465
local terms energy: -435.178604
where:
bonds (distance) C4'-P energy: -92.253
bonds (distance) P-C4' energy: -80.501
flat angles C4'-P-C4' energy: -93.944
flat angles P-C4'-P energy: -60.759
tors. eta vs tors. theta energy: -107.722
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -1210.422411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.422411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.262103 (E_RNA)
where:
Base-Base interactions energy: -858.365
where: short stacking energy: -364.761
Base-Backbone interact. energy: -1.506
local terms energy: -361.390643
where:
bonds (distance) C4'-P energy: -60.797
bonds (distance) P-C4' energy: -68.060
flat angles C4'-P-C4' energy: -80.642
flat angles P-C4'-P energy: -61.613
tors. eta vs tors. theta energy: -90.278
Dist. restrs. and SS energy: 10.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -1145.396048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.396048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.081749 (E_RNA)
where:
Base-Base interactions energy: -844.585
where: short stacking energy: -344.893
Base-Backbone interact. energy: -0.646
local terms energy: -324.850488
where:
bonds (distance) C4'-P energy: -76.795
bonds (distance) P-C4' energy: -66.027
flat angles C4'-P-C4' energy: -66.386
flat angles P-C4'-P energy: -37.512
tors. eta vs tors. theta energy: -78.131
Dist. restrs. and SS energy: 24.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1673.182470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.182470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.317168 (E_RNA)
where:
Base-Base interactions energy: -1180.082
where: short stacking energy: -504.553
Base-Backbone interact. energy: -4.064
local terms energy: -490.171910
where:
bonds (distance) C4'-P energy: -93.763
bonds (distance) P-C4' energy: -86.496
flat angles C4'-P-C4' energy: -101.109
flat angles P-C4'-P energy: -65.125
tors. eta vs tors. theta energy: -143.678
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1622.022665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.022665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.598313 (E_RNA)
where:
Base-Base interactions energy: -1133.159
where: short stacking energy: -490.706
Base-Backbone interact. energy: -1.791
local terms energy: -487.648417
where:
bonds (distance) C4'-P energy: -80.258
bonds (distance) P-C4' energy: -90.415
flat angles C4'-P-C4' energy: -105.766
flat angles P-C4'-P energy: -72.619
tors. eta vs tors. theta energy: -138.591
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1569.429811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.429811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.904015 (E_RNA)
where:
Base-Base interactions energy: -1111.586
where: short stacking energy: -482.183
Base-Backbone interact. energy: -2.225
local terms energy: -458.093270
where:
bonds (distance) C4'-P energy: -78.023
bonds (distance) P-C4' energy: -86.801
flat angles C4'-P-C4' energy: -93.076
flat angles P-C4'-P energy: -68.587
tors. eta vs tors. theta energy: -131.606
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1518.072367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.072367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.541988 (E_RNA)
where:
Base-Base interactions energy: -1084.541
where: short stacking energy: -450.391
Base-Backbone interact. energy: 0.468
local terms energy: -439.468539
where:
bonds (distance) C4'-P energy: -83.298
bonds (distance) P-C4' energy: -80.881
flat angles C4'-P-C4' energy: -88.884
flat angles P-C4'-P energy: -67.870
tors. eta vs tors. theta energy: -118.536
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1464.847670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.847670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.864792 (E_RNA)
where:
Base-Base interactions energy: -1041.426
where: short stacking energy: -447.765
Base-Backbone interact. energy: 0.144
local terms energy: -427.582241
where:
bonds (distance) C4'-P energy: -71.876
bonds (distance) P-C4' energy: -80.078
flat angles C4'-P-C4' energy: -90.851
flat angles P-C4'-P energy: -57.116
tors. eta vs tors. theta energy: -127.662
Dist. restrs. and SS energy: 4.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1432.121540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.121540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.490434 (E_RNA)
where:
Base-Base interactions energy: -982.915
where: short stacking energy: -424.870
Base-Backbone interact. energy: -1.250
local terms energy: -449.325158
where:
bonds (distance) C4'-P energy: -81.629
bonds (distance) P-C4' energy: -84.302
flat angles C4'-P-C4' energy: -101.299
flat angles P-C4'-P energy: -68.831
tors. eta vs tors. theta energy: -113.264
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -1397.894585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.894585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.349072 (E_RNA)
where:
Base-Base interactions energy: -992.271
where: short stacking energy: -407.533
Base-Backbone interact. energy: -1.018
local terms energy: -406.060137
where:
bonds (distance) C4'-P energy: -75.910
bonds (distance) P-C4' energy: -79.692
flat angles C4'-P-C4' energy: -93.398
flat angles P-C4'-P energy: -50.660
tors. eta vs tors. theta energy: -106.400
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -1296.310150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.310150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.244944 (E_RNA)
where:
Base-Base interactions energy: -901.329
where: short stacking energy: -374.615
Base-Backbone interact. energy: 0.002
local terms energy: -396.918296
where:
bonds (distance) C4'-P energy: -74.141
bonds (distance) P-C4' energy: -75.917
flat angles C4'-P-C4' energy: -97.358
flat angles P-C4'-P energy: -53.863
tors. eta vs tors. theta energy: -95.639
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -1187.820368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.820368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.180584 (E_RNA)
where:
Base-Base interactions energy: -824.395
where: short stacking energy: -364.936
Base-Backbone interact. energy: -0.438
local terms energy: -371.347535
where:
bonds (distance) C4'-P energy: -74.123
bonds (distance) P-C4' energy: -90.151
flat angles C4'-P-C4' energy: -79.881
flat angles P-C4'-P energy: -39.622
tors. eta vs tors. theta energy: -87.570
Dist. restrs. and SS energy: 8.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -1156.063695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.063695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.849010 (E_RNA)
where:
Base-Base interactions energy: -842.562
where: short stacking energy: -360.341
Base-Backbone interact. energy: -2.506
local terms energy: -333.780659
where:
bonds (distance) C4'-P energy: -57.657
bonds (distance) P-C4' energy: -77.380
flat angles C4'-P-C4' energy: -73.431
flat angles P-C4'-P energy: -36.567
tors. eta vs tors. theta energy: -88.746
Dist. restrs. and SS energy: 22.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1657.574528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.574528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.513393 (E_RNA)
where:
Base-Base interactions energy: -1162.860
where: short stacking energy: -479.179
Base-Backbone interact. energy: 4.322
local terms energy: -500.975753
where:
bonds (distance) C4'-P energy: -102.973
bonds (distance) P-C4' energy: -95.615
flat angles C4'-P-C4' energy: -102.085
flat angles P-C4'-P energy: -59.551
tors. eta vs tors. theta energy: -140.753
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1629.219398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.219398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.083870 (E_RNA)
where:
Base-Base interactions energy: -1137.228
where: short stacking energy: -509.996
Base-Backbone interact. energy: -0.933
local terms energy: -491.922563
where:
bonds (distance) C4'-P energy: -86.866
bonds (distance) P-C4' energy: -86.830
flat angles C4'-P-C4' energy: -103.480
flat angles P-C4'-P energy: -66.933
tors. eta vs tors. theta energy: -147.813
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1586.086258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.086258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.863513 (E_RNA)
where:
Base-Base interactions energy: -1126.786
where: short stacking energy: -484.106
Base-Backbone interact. energy: -2.393
local terms energy: -458.684576
where:
bonds (distance) C4'-P energy: -86.645
bonds (distance) P-C4' energy: -77.792
flat angles C4'-P-C4' energy: -97.444
flat angles P-C4'-P energy: -62.050
tors. eta vs tors. theta energy: -134.753
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1468.550405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.550405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.081680 (E_RNA)
where:
Base-Base interactions energy: -1035.165
where: short stacking energy: -436.060
Base-Backbone interact. energy: -1.773
local terms energy: -434.144285
where:
bonds (distance) C4'-P energy: -91.849
bonds (distance) P-C4' energy: -70.052
flat angles C4'-P-C4' energy: -100.297
flat angles P-C4'-P energy: -59.277
tors. eta vs tors. theta energy: -112.669
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1465.300441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.300441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.838454 (E_RNA)
where:
Base-Base interactions energy: -1009.927
where: short stacking energy: -435.062
Base-Backbone interact. energy: -0.711
local terms energy: -456.200451
where:
bonds (distance) C4'-P energy: -97.667
bonds (distance) P-C4' energy: -80.924
flat angles C4'-P-C4' energy: -91.943
flat angles P-C4'-P energy: -56.944
tors. eta vs tors. theta energy: -128.722
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1405.911133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.911133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.853008 (E_RNA)
where:
Base-Base interactions energy: -989.240
where: short stacking energy: -435.300
Base-Backbone interact. energy: -1.987
local terms energy: -416.626385
where:
bonds (distance) C4'-P energy: -74.649
bonds (distance) P-C4' energy: -78.046
flat angles C4'-P-C4' energy: -83.453
flat angles P-C4'-P energy: -67.322
tors. eta vs tors. theta energy: -113.156
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1399.843588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.843588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.656833 (E_RNA)
where:
Base-Base interactions energy: -973.568
where: short stacking energy: -404.885
Base-Backbone interact. energy: -4.258
local terms energy: -423.831285
where:
bonds (distance) C4'-P energy: -82.349
bonds (distance) P-C4' energy: -86.462
flat angles C4'-P-C4' energy: -90.617
flat angles P-C4'-P energy: -56.825
tors. eta vs tors. theta energy: -107.578
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -1279.126123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.126123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.018330 (E_RNA)
where:
Base-Base interactions energy: -876.961
where: short stacking energy: -366.387
Base-Backbone interact. energy: -2.819
local terms energy: -403.238942
where:
bonds (distance) C4'-P energy: -78.087
bonds (distance) P-C4' energy: -88.095
flat angles C4'-P-C4' energy: -83.314
flat angles P-C4'-P energy: -44.277
tors. eta vs tors. theta energy: -109.466
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -1159.227946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.227946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.703503 (E_RNA)
where:
Base-Base interactions energy: -830.867
where: short stacking energy: -354.946
Base-Backbone interact. energy: -1.436
local terms energy: -346.401340
where:
bonds (distance) C4'-P energy: -73.127
bonds (distance) P-C4' energy: -64.604
flat angles C4'-P-C4' energy: -84.628
flat angles P-C4'-P energy: -42.373
tors. eta vs tors. theta energy: -81.670
Dist. restrs. and SS energy: 19.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -1118.581120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.905975 (E_RNA)
where:
Base-Base interactions energy: -794.430
where: short stacking energy: -314.494
Base-Backbone interact. energy: -4.483
local terms energy: -337.992819
where:
bonds (distance) C4'-P energy: -70.077
bonds (distance) P-C4' energy: -65.303
flat angles C4'-P-C4' energy: -71.775
flat angles P-C4'-P energy: -55.167
tors. eta vs tors. theta energy: -75.672
Dist. restrs. and SS energy: 18.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1706.300094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.300094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.862085 (E_RNA)
where:
Base-Base interactions energy: -1203.069
where: short stacking energy: -520.189
Base-Backbone interact. energy: -1.701
local terms energy: -504.091993
where:
bonds (distance) C4'-P energy: -87.171
bonds (distance) P-C4' energy: -86.643
flat angles C4'-P-C4' energy: -111.552
flat angles P-C4'-P energy: -72.686
tors. eta vs tors. theta energy: -146.039
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1611.294757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.294757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.838427 (E_RNA)
where:
Base-Base interactions energy: -1126.954
where: short stacking energy: -480.732
Base-Backbone interact. energy: 0.238
local terms energy: -486.122565
where:
bonds (distance) C4'-P energy: -86.919
bonds (distance) P-C4' energy: -97.048
flat angles C4'-P-C4' energy: -101.461
flat angles P-C4'-P energy: -70.069
tors. eta vs tors. theta energy: -130.626
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1597.270539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.270539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.625549 (E_RNA)
where:
Base-Base interactions energy: -1110.422
where: short stacking energy: -479.377
Base-Backbone interact. energy: -1.871
local terms energy: -486.332656
where:
bonds (distance) C4'-P energy: -88.206
bonds (distance) P-C4' energy: -96.756
flat angles C4'-P-C4' energy: -101.510
flat angles P-C4'-P energy: -65.748
tors. eta vs tors. theta energy: -134.113
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1496.181639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.108572 (E_RNA)
where:
Base-Base interactions energy: -1040.351
where: short stacking energy: -454.244
Base-Backbone interact. energy: 1.424
local terms energy: -461.181959
where:
bonds (distance) C4'-P energy: -78.944
bonds (distance) P-C4' energy: -97.671
flat angles C4'-P-C4' energy: -92.798
flat angles P-C4'-P energy: -62.194
tors. eta vs tors. theta energy: -129.575
Dist. restrs. and SS energy: 3.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1446.327980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.850577 (E_RNA)
where:
Base-Base interactions energy: -1015.145
where: short stacking energy: -438.581
Base-Backbone interact. energy: -1.071
local terms energy: -432.634466
where:
bonds (distance) C4'-P energy: -65.093
bonds (distance) P-C4' energy: -86.610
flat angles C4'-P-C4' energy: -95.470
flat angles P-C4'-P energy: -61.250
tors. eta vs tors. theta energy: -124.211
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1395.097645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.629909 (E_RNA)
where:
Base-Base interactions energy: -970.450
where: short stacking energy: -416.146
Base-Backbone interact. energy: -0.654
local terms energy: -425.526458
where:
bonds (distance) C4'-P energy: -76.149
bonds (distance) P-C4' energy: -82.067
flat angles C4'-P-C4' energy: -85.161
flat angles P-C4'-P energy: -56.990
tors. eta vs tors. theta energy: -125.159
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -1345.444054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.444054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.087691 (E_RNA)
where:
Base-Base interactions energy: -933.905
where: short stacking energy: -392.830
Base-Backbone interact. energy: 1.020
local terms energy: -414.202091
where:
bonds (distance) C4'-P energy: -73.933
bonds (distance) P-C4' energy: -86.151
flat angles C4'-P-C4' energy: -88.574
flat angles P-C4'-P energy: -59.890
tors. eta vs tors. theta energy: -105.654
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -1325.824138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.824138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.959934 (E_RNA)
where:
Base-Base interactions energy: -950.154
where: short stacking energy: -389.568
Base-Backbone interact. energy: -1.531
local terms energy: -377.274373
where:
bonds (distance) C4'-P energy: -70.231
bonds (distance) P-C4' energy: -82.685
flat angles C4'-P-C4' energy: -78.844
flat angles P-C4'-P energy: -51.088
tors. eta vs tors. theta energy: -94.426
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -1142.907893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.907893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.497247 (E_RNA)
where:
Base-Base interactions energy: -810.825
where: short stacking energy: -340.977
Base-Backbone interact. energy: -1.218
local terms energy: -345.454170
where:
bonds (distance) C4'-P energy: -67.839
bonds (distance) P-C4' energy: -68.888
flat angles C4'-P-C4' energy: -78.847
flat angles P-C4'-P energy: -48.262
tors. eta vs tors. theta energy: -81.618
Dist. restrs. and SS energy: 14.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -1137.039278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.110653 (E_RNA)
where:
Base-Base interactions energy: -803.816
where: short stacking energy: -335.721
Base-Backbone interact. energy: -5.374
local terms energy: -354.920984
where:
bonds (distance) C4'-P energy: -70.831
bonds (distance) P-C4' energy: -87.710
flat angles C4'-P-C4' energy: -73.507
flat angles P-C4'-P energy: -45.720
tors. eta vs tors. theta energy: -77.153
Dist. restrs. and SS energy: 27.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1688.277378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.277378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.536574 (E_RNA)
where:
Base-Base interactions energy: -1186.325
where: short stacking energy: -487.648
Base-Backbone interact. energy: -0.317
local terms energy: -503.895104
where:
bonds (distance) C4'-P energy: -94.726
bonds (distance) P-C4' energy: -88.966
flat angles C4'-P-C4' energy: -108.769
flat angles P-C4'-P energy: -62.912
tors. eta vs tors. theta energy: -148.522
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1605.687283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.687283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.474506 (E_RNA)
where:
Base-Base interactions energy: -1104.999
where: short stacking energy: -461.228
Base-Backbone interact. energy: -5.580
local terms energy: -496.895947
where:
bonds (distance) C4'-P energy: -90.127
bonds (distance) P-C4' energy: -94.794
flat angles C4'-P-C4' energy: -101.308
flat angles P-C4'-P energy: -81.755
tors. eta vs tors. theta energy: -128.911
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1602.595963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.595963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.786589 (E_RNA)
where:
Base-Base interactions energy: -1113.790
where: short stacking energy: -481.203
Base-Backbone interact. energy: -1.955
local terms energy: -489.041635
where:
bonds (distance) C4'-P energy: -86.286
bonds (distance) P-C4' energy: -86.015
flat angles C4'-P-C4' energy: -99.808
flat angles P-C4'-P energy: -72.111
tors. eta vs tors. theta energy: -144.822
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1486.914331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.820566 (E_RNA)
where:
Base-Base interactions energy: -1021.432
where: short stacking energy: -426.446
Base-Backbone interact. energy: 0.877
local terms energy: -470.265521
where:
bonds (distance) C4'-P energy: -82.465
bonds (distance) P-C4' energy: -90.186
flat angles C4'-P-C4' energy: -107.448
flat angles P-C4'-P energy: -66.871
tors. eta vs tors. theta energy: -123.295
Dist. restrs. and SS energy: 3.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1466.482033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.482033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.286624 (E_RNA)
where:
Base-Base interactions energy: -1035.773
where: short stacking energy: -441.410
Base-Backbone interact. energy: -1.045
local terms energy: -430.469469
where:
bonds (distance) C4'-P energy: -73.553
bonds (distance) P-C4' energy: -74.573
flat angles C4'-P-C4' energy: -98.486
flat angles P-C4'-P energy: -63.255
tors. eta vs tors. theta energy: -120.603
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1403.289205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.289205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.491694 (E_RNA)
where:
Base-Base interactions energy: -978.148
where: short stacking energy: -421.073
Base-Backbone interact. energy: -2.812
local terms energy: -426.531654
where:
bonds (distance) C4'-P energy: -72.213
bonds (distance) P-C4' energy: -82.981
flat angles C4'-P-C4' energy: -97.750
flat angles P-C4'-P energy: -53.369
tors. eta vs tors. theta energy: -120.218
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -1361.855169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.855169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.150408 (E_RNA)
where:
Base-Base interactions energy: -950.421
where: short stacking energy: -381.843
Base-Backbone interact. energy: -1.038
local terms energy: -413.691162
where:
bonds (distance) C4'-P energy: -75.624
bonds (distance) P-C4' energy: -73.024
flat angles C4'-P-C4' energy: -93.762
flat angles P-C4'-P energy: -67.830
tors. eta vs tors. theta energy: -103.451
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -1307.779941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.779941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.177307 (E_RNA)
where:
Base-Base interactions energy: -927.068
where: short stacking energy: -396.197
Base-Backbone interact. energy: 2.349
local terms energy: -385.458055
where:
bonds (distance) C4'-P energy: -70.935
bonds (distance) P-C4' energy: -74.476
flat angles C4'-P-C4' energy: -73.808
flat angles P-C4'-P energy: -61.006
tors. eta vs tors. theta energy: -105.233
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -1149.403346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.403346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.489564 (E_RNA)
where:
Base-Base interactions energy: -840.030
where: short stacking energy: -342.519
Base-Backbone interact. energy: -2.498
local terms energy: -328.961567
where:
bonds (distance) C4'-P energy: -65.207
bonds (distance) P-C4' energy: -63.371
flat angles C4'-P-C4' energy: -80.749
flat angles P-C4'-P energy: -42.354
tors. eta vs tors. theta energy: -77.281
Dist. restrs. and SS energy: 22.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -1086.738245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.738245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.230709 (E_RNA)
where:
Base-Base interactions energy: -764.135
where: short stacking energy: -348.950
Base-Backbone interact. energy: 0.118
local terms energy: -339.213368
where:
bonds (distance) C4'-P energy: -66.344
bonds (distance) P-C4' energy: -57.569
flat angles C4'-P-C4' energy: -83.901
flat angles P-C4'-P energy: -41.863
tors. eta vs tors. theta energy: -89.536
Dist. restrs. and SS energy: 16.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1685.075095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.075095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.059482 (E_RNA)
where:
Base-Base interactions energy: -1193.062
where: short stacking energy: -504.396
Base-Backbone interact. energy: 0.152
local terms energy: -494.149754
where:
bonds (distance) C4'-P energy: -90.988
bonds (distance) P-C4' energy: -82.612
flat angles C4'-P-C4' energy: -106.788
flat angles P-C4'-P energy: -75.968
tors. eta vs tors. theta energy: -137.794
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1633.020394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.020394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.524910 (E_RNA)
where:
Base-Base interactions energy: -1145.500
where: short stacking energy: -497.724
Base-Backbone interact. energy: 2.112
local terms energy: -490.137183
where:
bonds (distance) C4'-P energy: -83.514
bonds (distance) P-C4' energy: -89.352
flat angles C4'-P-C4' energy: -102.626
flat angles P-C4'-P energy: -69.593
tors. eta vs tors. theta energy: -145.052
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1571.065763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.065763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.845779 (E_RNA)
where:
Base-Base interactions energy: -1118.183
where: short stacking energy: -483.018
Base-Backbone interact. energy: -1.777
local terms energy: -452.885471
where:
bonds (distance) C4'-P energy: -79.063
bonds (distance) P-C4' energy: -75.417
flat angles C4'-P-C4' energy: -95.596
flat angles P-C4'-P energy: -70.388
tors. eta vs tors. theta energy: -132.422
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1509.491684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.491684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.701572 (E_RNA)
where:
Base-Base interactions energy: -1057.315
where: short stacking energy: -436.201
Base-Backbone interact. energy: 1.917
local terms energy: -455.303101
where:
bonds (distance) C4'-P energy: -84.170
bonds (distance) P-C4' energy: -83.878
flat angles C4'-P-C4' energy: -90.583
flat angles P-C4'-P energy: -72.841
tors. eta vs tors. theta energy: -123.831
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1463.036467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.036467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.349741 (E_RNA)
where:
Base-Base interactions energy: -1029.136
where: short stacking energy: -417.925
Base-Backbone interact. energy: -2.094
local terms energy: -433.120085
where:
bonds (distance) C4'-P energy: -71.244
bonds (distance) P-C4' energy: -81.581
flat angles C4'-P-C4' energy: -92.235
flat angles P-C4'-P energy: -71.155
tors. eta vs tors. theta energy: -116.905
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1389.600600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.600600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.138274 (E_RNA)
where:
Base-Base interactions energy: -969.522
where: short stacking energy: -417.229
Base-Backbone interact. energy: -2.490
local terms energy: -422.126237
where:
bonds (distance) C4'-P energy: -79.998
bonds (distance) P-C4' energy: -76.914
flat angles C4'-P-C4' energy: -97.326
flat angles P-C4'-P energy: -50.722
tors. eta vs tors. theta energy: -117.166
Dist. restrs. and SS energy: 4.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -1377.972954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.972954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.775260 (E_RNA)
where:
Base-Base interactions energy: -933.767
where: short stacking energy: -386.820
Base-Backbone interact. energy: -2.318
local terms energy: -443.690298
where:
bonds (distance) C4'-P energy: -70.909
bonds (distance) P-C4' energy: -97.175
flat angles C4'-P-C4' energy: -92.430
flat angles P-C4'-P energy: -74.777
tors. eta vs tors. theta energy: -108.399
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -1312.079951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.079951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.600744 (E_RNA)
where:
Base-Base interactions energy: -921.934
where: short stacking energy: -387.986
Base-Backbone interact. energy: -2.790
local terms energy: -392.876963
where:
bonds (distance) C4'-P energy: -54.084
bonds (distance) P-C4' energy: -68.910
flat angles C4'-P-C4' energy: -103.991
flat angles P-C4'-P energy: -60.194
tors. eta vs tors. theta energy: -105.698
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -1196.172119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.172119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.298266 (E_RNA)
where:
Base-Base interactions energy: -832.306
where: short stacking energy: -352.007
Base-Backbone interact. energy: -2.575
local terms energy: -377.417106
where:
bonds (distance) C4'-P energy: -77.375
bonds (distance) P-C4' energy: -85.593
flat angles C4'-P-C4' energy: -75.804
flat angles P-C4'-P energy: -58.183
tors. eta vs tors. theta energy: -80.462
Dist. restrs. and SS energy: 16.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -1100.415934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.415934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.019380 (E_RNA)
where:
Base-Base interactions energy: -764.462
where: short stacking energy: -316.701
Base-Backbone interact. energy: -1.415
local terms energy: -342.142804
where:
bonds (distance) C4'-P energy: -78.083
bonds (distance) P-C4' energy: -78.393
flat angles C4'-P-C4' energy: -70.071
flat angles P-C4'-P energy: -39.301
tors. eta vs tors. theta energy: -76.295
Dist. restrs. and SS energy: 7.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1684.225123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.225123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.270220 (E_RNA)
where:
Base-Base interactions energy: -1170.041
where: short stacking energy: -496.648
Base-Backbone interact. energy: -2.987
local terms energy: -512.241968
where:
bonds (distance) C4'-P energy: -99.365
bonds (distance) P-C4' energy: -94.728
flat angles C4'-P-C4' energy: -102.706
flat angles P-C4'-P energy: -68.461
tors. eta vs tors. theta energy: -146.983
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1620.004137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.004137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.563707 (E_RNA)
where:
Base-Base interactions energy: -1144.494
where: short stacking energy: -479.231
Base-Backbone interact. energy: -1.711
local terms energy: -475.358010
where:
bonds (distance) C4'-P energy: -86.695
bonds (distance) P-C4' energy: -82.532
flat angles C4'-P-C4' energy: -99.363
flat angles P-C4'-P energy: -72.053
tors. eta vs tors. theta energy: -134.714
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1603.431474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.431474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.263987 (E_RNA)
where:
Base-Base interactions energy: -1132.562
where: short stacking energy: -486.784
Base-Backbone interact. energy: 0.827
local terms energy: -473.529359
where:
bonds (distance) C4'-P energy: -84.517
bonds (distance) P-C4' energy: -92.042
flat angles C4'-P-C4' energy: -91.261
flat angles P-C4'-P energy: -65.015
tors. eta vs tors. theta energy: -140.695
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1502.167515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.557033 (E_RNA)
where:
Base-Base interactions energy: -1051.559
where: short stacking energy: -431.713
Base-Backbone interact. energy: -3.570
local terms energy: -448.427976
where:
bonds (distance) C4'-P energy: -81.184
bonds (distance) P-C4' energy: -91.751
flat angles C4'-P-C4' energy: -90.088
flat angles P-C4'-P energy: -70.769
tors. eta vs tors. theta energy: -114.636
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1448.252275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.252275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.475342 (E_RNA)
where:
Base-Base interactions energy: -1004.233
where: short stacking energy: -425.312
Base-Backbone interact. energy: -2.355
local terms energy: -443.887310
where:
bonds (distance) C4'-P energy: -83.503
bonds (distance) P-C4' energy: -79.491
flat angles C4'-P-C4' energy: -99.196
flat angles P-C4'-P energy: -65.677
tors. eta vs tors. theta energy: -116.020
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1365.012726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.012726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.510339 (E_RNA)
where:
Base-Base interactions energy: -958.748
where: short stacking energy: -400.294
Base-Backbone interact. energy: -0.694
local terms energy: -410.068168
where:
bonds (distance) C4'-P energy: -74.529
bonds (distance) P-C4' energy: -90.562
flat angles C4'-P-C4' energy: -83.935
flat angles P-C4'-P energy: -53.574
tors. eta vs tors. theta energy: -107.467
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -1401.579462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.579462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.203479 (E_RNA)
where:
Base-Base interactions energy: -974.156
where: short stacking energy: -412.970
Base-Backbone interact. energy: -1.182
local terms energy: -427.866159
where:
bonds (distance) C4'-P energy: -71.574
bonds (distance) P-C4' energy: -74.870
flat angles C4'-P-C4' energy: -91.914
flat angles P-C4'-P energy: -66.077
tors. eta vs tors. theta energy: -123.432
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -1323.479158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.479158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.459581 (E_RNA)
where:
Base-Base interactions energy: -925.243
where: short stacking energy: -374.414
Base-Backbone interact. energy: 3.281
local terms energy: -403.497889
where:
bonds (distance) C4'-P energy: -71.709
bonds (distance) P-C4' energy: -85.035
flat angles C4'-P-C4' energy: -90.584
flat angles P-C4'-P energy: -53.414
tors. eta vs tors. theta energy: -102.754
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -1237.026621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.026621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.934691 (E_RNA)
where:
Base-Base interactions energy: -875.497
where: short stacking energy: -344.343
Base-Backbone interact. energy: -2.046
local terms energy: -378.391504
where:
bonds (distance) C4'-P energy: -72.606
bonds (distance) P-C4' energy: -80.719
flat angles C4'-P-C4' energy: -85.598
flat angles P-C4'-P energy: -57.479
tors. eta vs tors. theta energy: -81.989
Dist. restrs. and SS energy: 18.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -1117.791641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.791641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.342423 (E_RNA)
where:
Base-Base interactions energy: -769.122
where: short stacking energy: -313.258
Base-Backbone interact. energy: 1.008
local terms energy: -356.228235
where:
bonds (distance) C4'-P energy: -75.871
bonds (distance) P-C4' energy: -74.370
flat angles C4'-P-C4' energy: -78.344
flat angles P-C4'-P energy: -52.526
tors. eta vs tors. theta energy: -75.117
Dist. restrs. and SS energy: 6.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1700.971284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.971284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.606857 (E_RNA)
where:
Base-Base interactions energy: -1194.089
where: short stacking energy: -497.728
Base-Backbone interact. energy: -2.123
local terms energy: -506.395096
where:
bonds (distance) C4'-P energy: -100.386
bonds (distance) P-C4' energy: -99.479
flat angles C4'-P-C4' energy: -105.595
flat angles P-C4'-P energy: -57.700
tors. eta vs tors. theta energy: -143.235
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1658.799810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.799810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.917659 (E_RNA)
where:
Base-Base interactions energy: -1149.872
where: short stacking energy: -503.968
Base-Backbone interact. energy: -2.541
local terms energy: -508.504157
where:
bonds (distance) C4'-P energy: -92.379
bonds (distance) P-C4' energy: -91.861
flat angles C4'-P-C4' energy: -106.161
flat angles P-C4'-P energy: -73.638
tors. eta vs tors. theta energy: -144.465
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1600.056702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.056702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.982272 (E_RNA)
where:
Base-Base interactions energy: -1104.786
where: short stacking energy: -469.389
Base-Backbone interact. energy: -3.590
local terms energy: -493.606269
where:
bonds (distance) C4'-P energy: -90.352
bonds (distance) P-C4' energy: -85.216
flat angles C4'-P-C4' energy: -112.626
flat angles P-C4'-P energy: -67.724
tors. eta vs tors. theta energy: -137.687
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1513.005317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.005317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.294547 (E_RNA)
where:
Base-Base interactions energy: -1060.293
where: short stacking energy: -452.282
Base-Backbone interact. energy: -0.839
local terms energy: -453.162053
where:
bonds (distance) C4'-P energy: -82.549
bonds (distance) P-C4' energy: -86.340
flat angles C4'-P-C4' energy: -91.615
flat angles P-C4'-P energy: -59.252
tors. eta vs tors. theta energy: -133.406
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1430.689706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.689706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.447588 (E_RNA)
where:
Base-Base interactions energy: -987.442
where: short stacking energy: -433.669
Base-Backbone interact. energy: 0.649
local terms energy: -446.655101
where:
bonds (distance) C4'-P energy: -73.225
bonds (distance) P-C4' energy: -86.918
flat angles C4'-P-C4' energy: -93.368
flat angles P-C4'-P energy: -63.160
tors. eta vs tors. theta energy: -129.984
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1406.716087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.716087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.877985 (E_RNA)
where:
Base-Base interactions energy: -978.946
where: short stacking energy: -398.166
Base-Backbone interact. energy: -1.483
local terms energy: -430.449735
where:
bonds (distance) C4'-P energy: -89.619
bonds (distance) P-C4' energy: -83.752
flat angles C4'-P-C4' energy: -102.972
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -103.087
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -1352.207784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.207784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.914176 (E_RNA)
where:
Base-Base interactions energy: -968.348
where: short stacking energy: -392.158
Base-Backbone interact. energy: -0.233
local terms energy: -385.333442
where:
bonds (distance) C4'-P energy: -64.831
bonds (distance) P-C4' energy: -67.061
flat angles C4'-P-C4' energy: -87.718
flat angles P-C4'-P energy: -52.340
tors. eta vs tors. theta energy: -113.385
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -1326.262253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.995209 (E_RNA)
where:
Base-Base interactions energy: -913.846
where: short stacking energy: -378.309
Base-Backbone interact. energy: -0.204
local terms energy: -414.945668
where:
bonds (distance) C4'-P energy: -84.433
bonds (distance) P-C4' energy: -62.905
flat angles C4'-P-C4' energy: -93.002
flat angles P-C4'-P energy: -56.322
tors. eta vs tors. theta energy: -118.284
Dist. restrs. and SS energy: 2.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -1188.513700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.513700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.626280 (E_RNA)
where:
Base-Base interactions energy: -860.885
where: short stacking energy: -381.725
Base-Backbone interact. energy: -2.553
local terms energy: -347.188612
where:
bonds (distance) C4'-P energy: -58.492
bonds (distance) P-C4' energy: -79.218
flat angles C4'-P-C4' energy: -78.550
flat angles P-C4'-P energy: -37.053
tors. eta vs tors. theta energy: -93.875
Dist. restrs. and SS energy: 22.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -1072.157448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.157448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.770071 (E_RNA)
where:
Base-Base interactions energy: -761.491
where: short stacking energy: -318.116
Base-Backbone interact. energy: 2.622
local terms energy: -324.901161
where:
bonds (distance) C4'-P energy: -58.635
bonds (distance) P-C4' energy: -64.151
flat angles C4'-P-C4' energy: -74.867
flat angles P-C4'-P energy: -43.284
tors. eta vs tors. theta energy: -83.964
Dist. restrs. and SS energy: 11.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1674.073802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.073802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.372576 (E_RNA)
where:
Base-Base interactions energy: -1160.143
where: short stacking energy: -481.141
Base-Backbone interact. energy: -1.196
local terms energy: -515.034115
where:
bonds (distance) C4'-P energy: -93.269
bonds (distance) P-C4' energy: -94.772
flat angles C4'-P-C4' energy: -109.784
flat angles P-C4'-P energy: -75.963
tors. eta vs tors. theta energy: -141.245
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1633.771805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.771805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.319913 (E_RNA)
where:
Base-Base interactions energy: -1138.359
where: short stacking energy: -489.221
Base-Backbone interact. energy: -1.861
local terms energy: -496.100510
where:
bonds (distance) C4'-P energy: -89.676
bonds (distance) P-C4' energy: -87.289
flat angles C4'-P-C4' energy: -101.106
flat angles P-C4'-P energy: -68.378
tors. eta vs tors. theta energy: -149.651
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1594.930156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.930156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.124198 (E_RNA)
where:
Base-Base interactions energy: -1113.822
where: short stacking energy: -479.280
Base-Backbone interact. energy: -0.096
local terms energy: -483.206255
where:
bonds (distance) C4'-P energy: -89.974
bonds (distance) P-C4' energy: -87.472
flat angles C4'-P-C4' energy: -103.325
flat angles P-C4'-P energy: -66.446
tors. eta vs tors. theta energy: -135.989
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1492.460900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.460900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.565896 (E_RNA)
where:
Base-Base interactions energy: -1042.615
where: short stacking energy: -445.980
Base-Backbone interact. energy: -0.187
local terms energy: -452.764089
where:
bonds (distance) C4'-P energy: -83.446
bonds (distance) P-C4' energy: -86.382
flat angles C4'-P-C4' energy: -91.249
flat angles P-C4'-P energy: -71.698
tors. eta vs tors. theta energy: -119.988
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1483.106009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.106009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.933474 (E_RNA)
where:
Base-Base interactions energy: -1030.252
where: short stacking energy: -435.107
Base-Backbone interact. energy: -2.715
local terms energy: -451.966156
where:
bonds (distance) C4'-P energy: -88.479
bonds (distance) P-C4' energy: -81.683
flat angles C4'-P-C4' energy: -99.662
flat angles P-C4'-P energy: -65.055
tors. eta vs tors. theta energy: -117.088
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1371.991566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.991566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.585468 (E_RNA)
where:
Base-Base interactions energy: -990.605
where: short stacking energy: -405.731
Base-Backbone interact. energy: -1.445
local terms energy: -383.535802
where:
bonds (distance) C4'-P energy: -73.536
bonds (distance) P-C4' energy: -76.976
flat angles C4'-P-C4' energy: -77.576
flat angles P-C4'-P energy: -57.683
tors. eta vs tors. theta energy: -97.766
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -1365.167097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.167097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.343000 (E_RNA)
where:
Base-Base interactions energy: -955.888
where: short stacking energy: -383.753
Base-Backbone interact. energy: -3.820
local terms energy: -407.635910
where:
bonds (distance) C4'-P energy: -84.760
bonds (distance) P-C4' energy: -93.126
flat angles C4'-P-C4' energy: -66.524
flat angles P-C4'-P energy: -62.940
tors. eta vs tors. theta energy: -100.286
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -1311.639952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.639952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.694902 (E_RNA)
where:
Base-Base interactions energy: -919.383
where: short stacking energy: -378.341
Base-Backbone interact. energy: 1.416
local terms energy: -398.727803
where:
bonds (distance) C4'-P energy: -86.315
bonds (distance) P-C4' energy: -87.906
flat angles C4'-P-C4' energy: -84.304
flat angles P-C4'-P energy: -45.888
tors. eta vs tors. theta energy: -94.315
Dist. restrs. and SS energy: 5.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -1224.744031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.744031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.271071 (E_RNA)
where:
Base-Base interactions energy: -877.564
where: short stacking energy: -375.947
Base-Backbone interact. energy: -4.640
local terms energy: -361.067036
where:
bonds (distance) C4'-P energy: -67.616
bonds (distance) P-C4' energy: -76.243
flat angles C4'-P-C4' energy: -73.530
flat angles P-C4'-P energy: -45.673
tors. eta vs tors. theta energy: -98.005
Dist. restrs. and SS energy: 18.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -1137.471274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.471274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.019187 (E_RNA)
where:
Base-Base interactions energy: -780.384
where: short stacking energy: -344.556
Base-Backbone interact. energy: -1.723
local terms energy: -363.912317
where:
bonds (distance) C4'-P energy: -79.291
bonds (distance) P-C4' energy: -70.702
flat angles C4'-P-C4' energy: -84.205
flat angles P-C4'-P energy: -48.369
tors. eta vs tors. theta energy: -81.346
Dist. restrs. and SS energy: 8.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1682.024923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.024923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.996977 (E_RNA)
where:
Base-Base interactions energy: -1162.664
where: short stacking energy: -495.979
Base-Backbone interact. energy: -2.012
local terms energy: -519.320835
where:
bonds (distance) C4'-P energy: -88.365
bonds (distance) P-C4' energy: -100.510
flat angles C4'-P-C4' energy: -106.234
flat angles P-C4'-P energy: -78.626
tors. eta vs tors. theta energy: -145.587
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1649.796188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.796188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.540752 (E_RNA)
where:
Base-Base interactions energy: -1152.767
where: short stacking energy: -492.134
Base-Backbone interact. energy: -1.684
local terms energy: -497.089659
where:
bonds (distance) C4'-P energy: -77.723
bonds (distance) P-C4' energy: -97.626
flat angles C4'-P-C4' energy: -108.884
flat angles P-C4'-P energy: -75.178
tors. eta vs tors. theta energy: -137.679
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1589.813310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.813310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.250384 (E_RNA)
where:
Base-Base interactions energy: -1110.007
where: short stacking energy: -475.254
Base-Backbone interact. energy: -0.585
local terms energy: -480.658510
where:
bonds (distance) C4'-P energy: -87.479
bonds (distance) P-C4' energy: -88.205
flat angles C4'-P-C4' energy: -93.757
flat angles P-C4'-P energy: -69.770
tors. eta vs tors. theta energy: -141.448
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1494.557600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.107393 (E_RNA)
where:
Base-Base interactions energy: -1032.822
where: short stacking energy: -441.778
Base-Backbone interact. energy: -1.467
local terms energy: -461.818928
where:
bonds (distance) C4'-P energy: -83.039
bonds (distance) P-C4' energy: -86.911
flat angles C4'-P-C4' energy: -91.391
flat angles P-C4'-P energy: -70.961
tors. eta vs tors. theta energy: -129.518
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1481.874402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.874402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.367919 (E_RNA)
where:
Base-Base interactions energy: -1034.148
where: short stacking energy: -431.506
Base-Backbone interact. energy: -1.263
local terms energy: -448.957755
where:
bonds (distance) C4'-P energy: -66.546
bonds (distance) P-C4' energy: -85.508
flat angles C4'-P-C4' energy: -107.028
flat angles P-C4'-P energy: -57.467
tors. eta vs tors. theta energy: -132.409
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1431.047732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.047732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.126299 (E_RNA)
where:
Base-Base interactions energy: -999.997
where: short stacking energy: -418.077
Base-Backbone interact. energy: -0.580
local terms energy: -434.549800
where:
bonds (distance) C4'-P energy: -75.960
bonds (distance) P-C4' energy: -84.474
flat angles C4'-P-C4' energy: -97.535
flat angles P-C4'-P energy: -65.081
tors. eta vs tors. theta energy: -111.499
Dist. restrs. and SS energy: 4.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -1315.385547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.833670 (E_RNA)
where:
Base-Base interactions energy: -935.739
where: short stacking energy: -399.586
Base-Backbone interact. energy: 0.410
local terms energy: -388.504190
where:
bonds (distance) C4'-P energy: -71.477
bonds (distance) P-C4' energy: -76.709
flat angles C4'-P-C4' energy: -87.292
flat angles P-C4'-P energy: -40.325
tors. eta vs tors. theta energy: -112.701
Dist. restrs. and SS energy: 8.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -1212.985811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.985811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.338798 (E_RNA)
where:
Base-Base interactions energy: -873.685
where: short stacking energy: -378.347
Base-Backbone interact. energy: -2.364
local terms energy: -359.289515
where:
bonds (distance) C4'-P energy: -52.963
bonds (distance) P-C4' energy: -81.335
flat angles C4'-P-C4' energy: -95.638
flat angles P-C4'-P energy: -45.061
tors. eta vs tors. theta energy: -84.293
Dist. restrs. and SS energy: 22.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -1273.726792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.726792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.551383 (E_RNA)
where:
Base-Base interactions energy: -895.419
where: short stacking energy: -374.514
Base-Backbone interact. energy: 4.289
local terms energy: -386.421362
where:
bonds (distance) C4'-P energy: -83.308
bonds (distance) P-C4' energy: -83.207
flat angles C4'-P-C4' energy: -79.365
flat angles P-C4'-P energy: -51.240
tors. eta vs tors. theta energy: -89.301
Dist. restrs. and SS energy: 3.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -1131.455795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.455795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.057514 (E_RNA)
where:
Base-Base interactions energy: -795.746
where: short stacking energy: -324.793
Base-Backbone interact. energy: -1.259
local terms energy: -347.052600
where:
bonds (distance) C4'-P energy: -70.248
bonds (distance) P-C4' energy: -68.899
flat angles C4'-P-C4' energy: -83.880
flat angles P-C4'-P energy: -41.019
tors. eta vs tors. theta energy: -83.006
Dist. restrs. and SS energy: 12.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1688.618828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.618828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.693497 (E_RNA)
where:
Base-Base interactions energy: -1198.923
where: short stacking energy: -517.117
Base-Backbone interact. energy: -0.926
local terms energy: -489.844389
where:
bonds (distance) C4'-P energy: -87.923
bonds (distance) P-C4' energy: -77.848
flat angles C4'-P-C4' energy: -113.433
flat angles P-C4'-P energy: -66.831
tors. eta vs tors. theta energy: -143.809
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1635.882270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.882270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.599535 (E_RNA)
where:
Base-Base interactions energy: -1150.274
where: short stacking energy: -494.873
Base-Backbone interact. energy: 0.718
local terms energy: -488.042993
where:
bonds (distance) C4'-P energy: -84.561
bonds (distance) P-C4' energy: -83.104
flat angles C4'-P-C4' energy: -109.911
flat angles P-C4'-P energy: -64.941
tors. eta vs tors. theta energy: -145.525
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1582.424253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.424253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.667909 (E_RNA)
where:
Base-Base interactions energy: -1105.171
where: short stacking energy: -487.777
Base-Backbone interact. energy: -1.192
local terms energy: -477.304623
where:
bonds (distance) C4'-P energy: -78.522
bonds (distance) P-C4' energy: -92.743
flat angles C4'-P-C4' energy: -97.890
flat angles P-C4'-P energy: -71.838
tors. eta vs tors. theta energy: -136.311
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1516.807323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.807323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.850333 (E_RNA)
where:
Base-Base interactions energy: -1063.243
where: short stacking energy: -446.663
Base-Backbone interact. energy: 0.257
local terms energy: -454.864098
where:
bonds (distance) C4'-P energy: -74.438
bonds (distance) P-C4' energy: -78.094
flat angles C4'-P-C4' energy: -108.256
flat angles P-C4'-P energy: -65.855
tors. eta vs tors. theta energy: -128.220
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1487.491408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.491408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.665954 (E_RNA)
where:
Base-Base interactions energy: -1021.469
where: short stacking energy: -448.795
Base-Backbone interact. energy: -0.023
local terms energy: -469.174376
where:
bonds (distance) C4'-P energy: -81.500
bonds (distance) P-C4' energy: -78.916
flat angles C4'-P-C4' energy: -101.846
flat angles P-C4'-P energy: -72.043
tors. eta vs tors. theta energy: -134.870
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -1394.847944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.847944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.493790 (E_RNA)
where:
Base-Base interactions energy: -974.605
where: short stacking energy: -419.968
Base-Backbone interact. energy: -0.670
local terms energy: -421.218706
where:
bonds (distance) C4'-P energy: -80.800
bonds (distance) P-C4' energy: -76.626
flat angles C4'-P-C4' energy: -99.085
flat angles P-C4'-P energy: -55.351
tors. eta vs tors. theta energy: -109.357
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1328.028868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.028868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.297669 (E_RNA)
where:
Base-Base interactions energy: -925.770
where: short stacking energy: -380.913
Base-Backbone interact. energy: -3.250
local terms energy: -404.277551
where:
bonds (distance) C4'-P energy: -82.667
bonds (distance) P-C4' energy: -86.239
flat angles C4'-P-C4' energy: -83.328
flat angles P-C4'-P energy: -47.787
tors. eta vs tors. theta energy: -104.257
Dist. restrs. and SS energy: 5.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -1259.214277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.214277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.508028 (E_RNA)
where:
Base-Base interactions energy: -893.300
where: short stacking energy: -366.844
Base-Backbone interact. energy: -0.525
local terms energy: -386.682744
where:
bonds (distance) C4'-P energy: -62.089
bonds (distance) P-C4' energy: -91.033
flat angles C4'-P-C4' energy: -86.198
flat angles P-C4'-P energy: -56.702
tors. eta vs tors. theta energy: -90.661
Dist. restrs. and SS energy: 21.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -1208.185665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.185665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.899382 (E_RNA)
where:
Base-Base interactions energy: -869.849
where: short stacking energy: -347.953
Base-Backbone interact. energy: 0.699
local terms energy: -344.748802
where:
bonds (distance) C4'-P energy: -73.839
bonds (distance) P-C4' energy: -65.732
flat angles C4'-P-C4' energy: -84.448
flat angles P-C4'-P energy: -40.563
tors. eta vs tors. theta energy: -80.166
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -1151.277552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.277552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.962869 (E_RNA)
where:
Base-Base interactions energy: -793.828
where: short stacking energy: -324.818
Base-Backbone interact. energy: 0.025
local terms energy: -366.159124
where:
bonds (distance) C4'-P energy: -81.864
bonds (distance) P-C4' energy: -69.309
flat angles C4'-P-C4' energy: -72.763
flat angles P-C4'-P energy: -62.758
tors. eta vs tors. theta energy: -79.465
Dist. restrs. and SS energy: 8.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1670.874013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.874013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.427261 (E_RNA)
where:
Base-Base interactions energy: -1194.966
where: short stacking energy: -516.697
Base-Backbone interact. energy: -0.884
local terms energy: -476.576668
where:
bonds (distance) C4'-P energy: -71.103
bonds (distance) P-C4' energy: -79.457
flat angles C4'-P-C4' energy: -101.399
flat angles P-C4'-P energy: -73.303
tors. eta vs tors. theta energy: -151.314
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1637.537364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.520023 (E_RNA)
where:
Base-Base interactions energy: -1146.988
where: short stacking energy: -469.772
Base-Backbone interact. energy: 0.690
local terms energy: -493.221487
where:
bonds (distance) C4'-P energy: -86.071
bonds (distance) P-C4' energy: -92.741
flat angles C4'-P-C4' energy: -109.295
flat angles P-C4'-P energy: -70.870
tors. eta vs tors. theta energy: -134.245
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1589.841004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.841004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.420967 (E_RNA)
where:
Base-Base interactions energy: -1116.417
where: short stacking energy: -475.425
Base-Backbone interact. energy: -2.395
local terms energy: -472.609064
where:
bonds (distance) C4'-P energy: -83.294
bonds (distance) P-C4' energy: -92.463
flat angles C4'-P-C4' energy: -97.527
flat angles P-C4'-P energy: -70.337
tors. eta vs tors. theta energy: -128.988
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1509.747260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.747260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.258689 (E_RNA)
where:
Base-Base interactions energy: -1073.804
where: short stacking energy: -441.751
Base-Backbone interact. energy: 0.151
local terms energy: -437.606108
where:
bonds (distance) C4'-P energy: -85.837
bonds (distance) P-C4' energy: -74.220
flat angles C4'-P-C4' energy: -98.435
flat angles P-C4'-P energy: -56.353
tors. eta vs tors. theta energy: -122.761
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1496.498501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.498501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.757051 (E_RNA)
where:
Base-Base interactions energy: -1057.089
where: short stacking energy: -443.656
Base-Backbone interact. energy: -2.105
local terms energy: -439.562340
where:
bonds (distance) C4'-P energy: -80.903
bonds (distance) P-C4' energy: -79.688
flat angles C4'-P-C4' energy: -95.034
flat angles P-C4'-P energy: -59.694
tors. eta vs tors. theta energy: -124.243
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1414.299919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.299919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.847880 (E_RNA)
where:
Base-Base interactions energy: -998.074
where: short stacking energy: -417.835
Base-Backbone interact. energy: 4.095
local terms energy: -422.868736
where:
bonds (distance) C4'-P energy: -78.434
bonds (distance) P-C4' energy: -85.834
flat angles C4'-P-C4' energy: -85.185
flat angles P-C4'-P energy: -60.745
tors. eta vs tors. theta energy: -112.670
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -1400.226458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.226458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.545370 (E_RNA)
where:
Base-Base interactions energy: -992.685
where: short stacking energy: -401.841
Base-Backbone interact. energy: -0.894
local terms energy: -407.966562
where:
bonds (distance) C4'-P energy: -64.659
bonds (distance) P-C4' energy: -72.908
flat angles C4'-P-C4' energy: -97.683
flat angles P-C4'-P energy: -54.294
tors. eta vs tors. theta energy: -118.423
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -1243.488037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.488037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.784728 (E_RNA)
where:
Base-Base interactions energy: -865.703
where: short stacking energy: -374.817
Base-Backbone interact. energy: -1.193
local terms energy: -382.888789
where:
bonds (distance) C4'-P energy: -68.591
bonds (distance) P-C4' energy: -69.944
flat angles C4'-P-C4' energy: -83.859
flat angles P-C4'-P energy: -52.440
tors. eta vs tors. theta energy: -108.055
Dist. restrs. and SS energy: 6.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -1206.448033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.448033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.078526 (E_RNA)
where:
Base-Base interactions energy: -853.551
where: short stacking energy: -358.648
Base-Backbone interact. energy: -2.615
local terms energy: -375.913104
where:
bonds (distance) C4'-P energy: -80.220
bonds (distance) P-C4' energy: -71.129
flat angles C4'-P-C4' energy: -88.621
flat angles P-C4'-P energy: -44.681
tors. eta vs tors. theta energy: -91.262
Dist. restrs. and SS energy: 25.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -1138.240935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.240935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.484134 (E_RNA)
where:
Base-Base interactions energy: -793.504
where: short stacking energy: -329.752
Base-Backbone interact. energy: -1.012
local terms energy: -355.967832
where:
bonds (distance) C4'-P energy: -81.878
bonds (distance) P-C4' energy: -79.332
flat angles C4'-P-C4' energy: -72.564
flat angles P-C4'-P energy: -40.233
tors. eta vs tors. theta energy: -81.961
Dist. restrs. and SS energy: 12.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1686.637599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.637599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.949046 (E_RNA)
where:
Base-Base interactions energy: -1183.695
where: short stacking energy: -502.385
Base-Backbone interact. energy: -1.675
local terms energy: -503.578796
where:
bonds (distance) C4'-P energy: -91.652
bonds (distance) P-C4' energy: -96.800
flat angles C4'-P-C4' energy: -102.144
flat angles P-C4'-P energy: -72.028
tors. eta vs tors. theta energy: -140.955
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1667.761825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.761825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.415911 (E_RNA)
where:
Base-Base interactions energy: -1176.394
where: short stacking energy: -505.658
Base-Backbone interact. energy: 0.622
local terms energy: -493.643948
where:
bonds (distance) C4'-P energy: -91.312
bonds (distance) P-C4' energy: -88.773
flat angles C4'-P-C4' energy: -103.935
flat angles P-C4'-P energy: -65.187
tors. eta vs tors. theta energy: -144.437
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1554.412426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.412426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.127305 (E_RNA)
where:
Base-Base interactions energy: -1091.981
where: short stacking energy: -467.987
Base-Backbone interact. energy: -1.494
local terms energy: -463.652138
where:
bonds (distance) C4'-P energy: -92.306
bonds (distance) P-C4' energy: -86.986
flat angles C4'-P-C4' energy: -99.752
flat angles P-C4'-P energy: -67.097
tors. eta vs tors. theta energy: -117.511
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1517.589101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.642411 (E_RNA)
where:
Base-Base interactions energy: -1067.046
where: short stacking energy: -452.545
Base-Backbone interact. energy: -1.965
local terms energy: -450.631307
where:
bonds (distance) C4'-P energy: -85.777
bonds (distance) P-C4' energy: -78.101
flat angles C4'-P-C4' energy: -97.749
flat angles P-C4'-P energy: -62.883
tors. eta vs tors. theta energy: -126.122
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1458.524074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.524074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.633289 (E_RNA)
where:
Base-Base interactions energy: -1020.458
where: short stacking energy: -413.546
Base-Backbone interact. energy: -2.006
local terms energy: -440.169774
where:
bonds (distance) C4'-P energy: -91.393
bonds (distance) P-C4' energy: -74.659
flat angles C4'-P-C4' energy: -96.072
flat angles P-C4'-P energy: -61.805
tors. eta vs tors. theta energy: -116.241
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1411.952123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.952123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.844295 (E_RNA)
where:
Base-Base interactions energy: -1005.059
where: short stacking energy: -422.755
Base-Backbone interact. energy: -0.830
local terms energy: -407.955186
where:
bonds (distance) C4'-P energy: -81.534
bonds (distance) P-C4' energy: -83.664
flat angles C4'-P-C4' energy: -84.056
flat angles P-C4'-P energy: -51.881
tors. eta vs tors. theta energy: -106.821
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -1387.378305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.450708 (E_RNA)
where:
Base-Base interactions energy: -964.633
where: short stacking energy: -413.054
Base-Backbone interact. energy: -1.920
local terms energy: -423.898046
where:
bonds (distance) C4'-P energy: -93.366
bonds (distance) P-C4' energy: -64.768
flat angles C4'-P-C4' energy: -95.968
flat angles P-C4'-P energy: -62.424
tors. eta vs tors. theta energy: -107.372
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -1322.062007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.062007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.794379 (E_RNA)
where:
Base-Base interactions energy: -919.289
where: short stacking energy: -391.701
Base-Backbone interact. energy: -1.604
local terms energy: -404.901259
where:
bonds (distance) C4'-P energy: -80.735
bonds (distance) P-C4' energy: -64.651
flat angles C4'-P-C4' energy: -91.969
flat angles P-C4'-P energy: -52.290
tors. eta vs tors. theta energy: -115.257
Dist. restrs. and SS energy: 3.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -1161.048027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.048027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.385254 (E_RNA)
where:
Base-Base interactions energy: -818.450
where: short stacking energy: -344.660
Base-Backbone interact. energy: 2.316
local terms energy: -359.251069
where:
bonds (distance) C4'-P energy: -79.449
bonds (distance) P-C4' energy: -67.151
flat angles C4'-P-C4' energy: -81.624
flat angles P-C4'-P energy: -45.729
tors. eta vs tors. theta energy: -85.298
Dist. restrs. and SS energy: 14.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -1183.734530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.734530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.705614 (E_RNA)
where:
Base-Base interactions energy: -844.966
where: short stacking energy: -375.088
Base-Backbone interact. energy: 0.626
local terms energy: -354.365338
where:
bonds (distance) C4'-P energy: -63.650
bonds (distance) P-C4' energy: -67.257
flat angles C4'-P-C4' energy: -77.302
flat angles P-C4'-P energy: -50.489
tors. eta vs tors. theta energy: -95.668
Dist. restrs. and SS energy: 14.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1682.750118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.750118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.674660 (E_RNA)
where:
Base-Base interactions energy: -1180.375
where: short stacking energy: -507.451
Base-Backbone interact. energy: 2.033
local terms energy: -506.332424
where:
bonds (distance) C4'-P energy: -90.652
bonds (distance) P-C4' energy: -88.914
flat angles C4'-P-C4' energy: -113.788
flat angles P-C4'-P energy: -74.326
tors. eta vs tors. theta energy: -138.652
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1647.978463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.978463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.489503 (E_RNA)
where:
Base-Base interactions energy: -1171.027
where: short stacking energy: -496.463
Base-Backbone interact. energy: -0.212
local terms energy: -478.251153
where:
bonds (distance) C4'-P energy: -87.791
bonds (distance) P-C4' energy: -89.400
flat angles C4'-P-C4' energy: -100.426
flat angles P-C4'-P energy: -60.345
tors. eta vs tors. theta energy: -140.289
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1559.313552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.313552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.871236 (E_RNA)
where:
Base-Base interactions energy: -1092.141
where: short stacking energy: -487.022
Base-Backbone interact. energy: -2.503
local terms energy: -466.227810
where:
bonds (distance) C4'-P energy: -84.439
bonds (distance) P-C4' energy: -88.206
flat angles C4'-P-C4' energy: -99.795
flat angles P-C4'-P energy: -67.474
tors. eta vs tors. theta energy: -126.314
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1504.593125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.593125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.568454 (E_RNA)
where:
Base-Base interactions energy: -1045.548
where: short stacking energy: -450.902
Base-Backbone interact. energy: -1.870
local terms energy: -458.149748
where:
bonds (distance) C4'-P energy: -94.985
bonds (distance) P-C4' energy: -83.102
flat angles C4'-P-C4' energy: -94.071
flat angles P-C4'-P energy: -70.720
tors. eta vs tors. theta energy: -115.271
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1509.968497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.968497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.765882 (E_RNA)
where:
Base-Base interactions energy: -1037.113
where: short stacking energy: -473.155
Base-Backbone interact. energy: -1.985
local terms energy: -472.668347
where:
bonds (distance) C4'-P energy: -74.191
bonds (distance) P-C4' energy: -89.624
flat angles C4'-P-C4' energy: -95.144
flat angles P-C4'-P energy: -65.983
tors. eta vs tors. theta energy: -147.725
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1418.862565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.862565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.792291 (E_RNA)
where:
Base-Base interactions energy: -987.966
where: short stacking energy: -440.289
Base-Backbone interact. energy: -1.029
local terms energy: -431.796902
where:
bonds (distance) C4'-P energy: -72.971
bonds (distance) P-C4' energy: -76.326
flat angles C4'-P-C4' energy: -97.358
flat angles P-C4'-P energy: -60.383
tors. eta vs tors. theta energy: -124.758
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1347.000605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.000605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.475035 (E_RNA)
where:
Base-Base interactions energy: -947.100
where: short stacking energy: -377.639
Base-Backbone interact. energy: -3.963
local terms energy: -398.412035
where:
bonds (distance) C4'-P energy: -72.481
bonds (distance) P-C4' energy: -81.890
flat angles C4'-P-C4' energy: -88.632
flat angles P-C4'-P energy: -51.750
tors. eta vs tors. theta energy: -103.658
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -1270.523099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.523099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.225229 (E_RNA)
where:
Base-Base interactions energy: -918.828
where: short stacking energy: -385.538
Base-Backbone interact. energy: -0.276
local terms energy: -355.121091
where:
bonds (distance) C4'-P energy: -62.688
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -73.854
flat angles P-C4'-P energy: -59.695
tors. eta vs tors. theta energy: -95.072
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -1138.309175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.309175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.110387 (E_RNA)
where:
Base-Base interactions energy: -830.778
where: short stacking energy: -322.921
Base-Backbone interact. energy: 0.822
local terms energy: -325.154639
where:
bonds (distance) C4'-P energy: -63.371
bonds (distance) P-C4' energy: -56.074
flat angles C4'-P-C4' energy: -83.418
flat angles P-C4'-P energy: -48.300
tors. eta vs tors. theta energy: -73.993
Dist. restrs. and SS energy: 16.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -1165.025649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.025649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.053769 (E_RNA)
where:
Base-Base interactions energy: -833.164
where: short stacking energy: -360.762
Base-Backbone interact. energy: -2.202
local terms energy: -342.687546
where:
bonds (distance) C4'-P energy: -61.396
bonds (distance) P-C4' energy: -67.399
flat angles C4'-P-C4' energy: -80.995
flat angles P-C4'-P energy: -45.984
tors. eta vs tors. theta energy: -86.913
Dist. restrs. and SS energy: 13.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1706.074616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.074616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.263549 (E_RNA)
where:
Base-Base interactions energy: -1201.376
where: short stacking energy: -500.947
Base-Backbone interact. energy: -1.439
local terms energy: -505.448347
where:
bonds (distance) C4'-P energy: -84.672
bonds (distance) P-C4' energy: -90.017
flat angles C4'-P-C4' energy: -102.501
flat angles P-C4'-P energy: -77.637
tors. eta vs tors. theta energy: -150.621
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1645.000796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.000796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.199792 (E_RNA)
where:
Base-Base interactions energy: -1137.036
where: short stacking energy: -484.886
Base-Backbone interact. energy: -0.647
local terms energy: -508.516081
where:
bonds (distance) C4'-P energy: -94.221
bonds (distance) P-C4' energy: -91.479
flat angles C4'-P-C4' energy: -111.819
flat angles P-C4'-P energy: -75.324
tors. eta vs tors. theta energy: -135.673
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1558.602663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.602663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.894678 (E_RNA)
where:
Base-Base interactions energy: -1093.712
where: short stacking energy: -457.306
Base-Backbone interact. energy: -4.056
local terms energy: -463.127377
where:
bonds (distance) C4'-P energy: -84.903
bonds (distance) P-C4' energy: -81.506
flat angles C4'-P-C4' energy: -97.877
flat angles P-C4'-P energy: -73.073
tors. eta vs tors. theta energy: -125.768
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1528.933163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.933163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.038448 (E_RNA)
where:
Base-Base interactions energy: -1059.542
where: short stacking energy: -456.370
Base-Backbone interact. energy: -2.235
local terms energy: -470.261534
where:
bonds (distance) C4'-P energy: -74.182
bonds (distance) P-C4' energy: -94.430
flat angles C4'-P-C4' energy: -103.293
flat angles P-C4'-P energy: -68.000
tors. eta vs tors. theta energy: -130.357
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1462.597972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.597972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.697344 (E_RNA)
where:
Base-Base interactions energy: -1023.457
where: short stacking energy: -450.641
Base-Backbone interact. energy: -1.830
local terms energy: -439.410236
where:
bonds (distance) C4'-P energy: -74.871
bonds (distance) P-C4' energy: -81.027
flat angles C4'-P-C4' energy: -90.888
flat angles P-C4'-P energy: -66.400
tors. eta vs tors. theta energy: -126.225
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1467.309257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.309257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.217391 (E_RNA)
where:
Base-Base interactions energy: -1032.231
where: short stacking energy: -432.696
Base-Backbone interact. energy: -1.415
local terms energy: -437.571864
where:
bonds (distance) C4'-P energy: -83.629
bonds (distance) P-C4' energy: -72.712
flat angles C4'-P-C4' energy: -94.646
flat angles P-C4'-P energy: -51.107
tors. eta vs tors. theta energy: -135.478
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1373.993621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.993621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.633311 (E_RNA)
where:
Base-Base interactions energy: -949.609
where: short stacking energy: -400.926
Base-Backbone interact. energy: -0.803
local terms energy: -425.221702
where:
bonds (distance) C4'-P energy: -70.968
bonds (distance) P-C4' energy: -86.372
flat angles C4'-P-C4' energy: -101.823
flat angles P-C4'-P energy: -60.906
tors. eta vs tors. theta energy: -105.153
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -1291.284830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.284830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.051603 (E_RNA)
where:
Base-Base interactions energy: -934.375
where: short stacking energy: -389.193
Base-Backbone interact. energy: -0.863
local terms energy: -358.813675
where:
bonds (distance) C4'-P energy: -63.712
bonds (distance) P-C4' energy: -60.055
flat angles C4'-P-C4' energy: -84.069
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -103.824
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -1179.351548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.351548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.844392 (E_RNA)
where:
Base-Base interactions energy: -813.270
where: short stacking energy: -335.184
Base-Backbone interact. energy: 1.478
local terms energy: -375.053016
where:
bonds (distance) C4'-P energy: -77.605
bonds (distance) P-C4' energy: -70.984
flat angles C4'-P-C4' energy: -82.446
flat angles P-C4'-P energy: -47.059
tors. eta vs tors. theta energy: -96.958
Dist. restrs. and SS energy: 7.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -1192.213592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.213592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.528790 (E_RNA)
where:
Base-Base interactions energy: -842.586
where: short stacking energy: -357.409
Base-Backbone interact. energy: 4.300
local terms energy: -371.241991
where:
bonds (distance) C4'-P energy: -75.647
bonds (distance) P-C4' energy: -90.036
flat angles C4'-P-C4' energy: -79.798
flat angles P-C4'-P energy: -53.761
tors. eta vs tors. theta energy: -72.000
Dist. restrs. and SS energy: 17.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1715.948503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.948503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.034802 (E_RNA)
where:
Base-Base interactions energy: -1204.329
where: short stacking energy: -508.804
Base-Backbone interact. energy: 1.327
local terms energy: -515.033408
where:
bonds (distance) C4'-P energy: -88.575
bonds (distance) P-C4' energy: -93.885
flat angles C4'-P-C4' energy: -109.082
flat angles P-C4'-P energy: -71.967
tors. eta vs tors. theta energy: -151.525
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1644.229799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.229799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.071376 (E_RNA)
where:
Base-Base interactions energy: -1144.029
where: short stacking energy: -470.969
Base-Backbone interact. energy: 1.836
local terms energy: -503.878803
where:
bonds (distance) C4'-P energy: -88.090
bonds (distance) P-C4' energy: -105.447
flat angles C4'-P-C4' energy: -104.672
flat angles P-C4'-P energy: -65.218
tors. eta vs tors. theta energy: -140.450
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1571.928872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.928872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.917117 (E_RNA)
where:
Base-Base interactions energy: -1103.647
where: short stacking energy: -494.663
Base-Backbone interact. energy: -0.742
local terms energy: -470.528310
where:
bonds (distance) C4'-P energy: -87.623
bonds (distance) P-C4' energy: -88.966
flat angles C4'-P-C4' energy: -96.233
flat angles P-C4'-P energy: -59.513
tors. eta vs tors. theta energy: -138.193
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1476.749916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.749916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.782800 (E_RNA)
where:
Base-Base interactions energy: -1039.678
where: short stacking energy: -435.258
Base-Backbone interact. energy: -2.166
local terms energy: -437.938667
where:
bonds (distance) C4'-P energy: -77.777
bonds (distance) P-C4' energy: -81.618
flat angles C4'-P-C4' energy: -96.573
flat angles P-C4'-P energy: -63.408
tors. eta vs tors. theta energy: -118.564
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1453.726193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.726193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.312732 (E_RNA)
where:
Base-Base interactions energy: -1000.841
where: short stacking energy: -433.256
Base-Backbone interact. energy: -2.118
local terms energy: -453.354215
where:
bonds (distance) C4'-P energy: -74.884
bonds (distance) P-C4' energy: -84.615
flat angles C4'-P-C4' energy: -105.273
flat angles P-C4'-P energy: -70.178
tors. eta vs tors. theta energy: -118.403
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1444.617430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.314596 (E_RNA)
where:
Base-Base interactions energy: -1030.698
where: short stacking energy: -434.110
Base-Backbone interact. energy: -1.491
local terms energy: -415.125811
where:
bonds (distance) C4'-P energy: -80.740
bonds (distance) P-C4' energy: -86.480
flat angles C4'-P-C4' energy: -84.879
flat angles P-C4'-P energy: -45.979
tors. eta vs tors. theta energy: -117.048
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -1353.013783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.013783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.195849 (E_RNA)
where:
Base-Base interactions energy: -964.160
where: short stacking energy: -393.170
Base-Backbone interact. energy: -1.036
local terms energy: -389.999769
where:
bonds (distance) C4'-P energy: -56.519
bonds (distance) P-C4' energy: -88.155
flat angles C4'-P-C4' energy: -91.211
flat angles P-C4'-P energy: -47.620
tors. eta vs tors. theta energy: -106.494
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -1301.078995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.078995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.998483 (E_RNA)
where:
Base-Base interactions energy: -900.793
where: short stacking energy: -378.508
Base-Backbone interact. energy: -1.961
local terms energy: -401.244282
where:
bonds (distance) C4'-P energy: -77.474
bonds (distance) P-C4' energy: -88.329
flat angles C4'-P-C4' energy: -82.518
flat angles P-C4'-P energy: -54.940
tors. eta vs tors. theta energy: -97.983
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -1209.040147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.212169 (E_RNA)
where:
Base-Base interactions energy: -833.961
where: short stacking energy: -350.479
Base-Backbone interact. energy: -0.486
local terms energy: -388.765429
where:
bonds (distance) C4'-P energy: -79.763
bonds (distance) P-C4' energy: -72.151
flat angles C4'-P-C4' energy: -92.340
flat angles P-C4'-P energy: -56.442
tors. eta vs tors. theta energy: -88.070
Dist. restrs. and SS energy: 14.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -1165.468567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.468567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.242113 (E_RNA)
where:
Base-Base interactions energy: -842.050
where: short stacking energy: -347.417
Base-Backbone interact. energy: 7.303
local terms energy: -350.495344
where:
bonds (distance) C4'-P energy: -74.383
bonds (distance) P-C4' energy: -60.405
flat angles C4'-P-C4' energy: -87.484
flat angles P-C4'-P energy: -48.861
tors. eta vs tors. theta energy: -79.362
Dist. restrs. and SS energy: 19.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1675.811490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.811490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.194421 (E_RNA)
where:
Base-Base interactions energy: -1176.036
where: short stacking energy: -488.142
Base-Backbone interact. energy: -1.118
local terms energy: -500.040450
where:
bonds (distance) C4'-P energy: -97.926
bonds (distance) P-C4' energy: -86.900
flat angles C4'-P-C4' energy: -101.342
flat angles P-C4'-P energy: -72.551
tors. eta vs tors. theta energy: -141.322
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1660.765958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.765958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.085095 (E_RNA)
where:
Base-Base interactions energy: -1164.703
where: short stacking energy: -487.224
Base-Backbone interact. energy: -1.919
local terms energy: -495.462395
where:
bonds (distance) C4'-P energy: -85.395
bonds (distance) P-C4' energy: -94.351
flat angles C4'-P-C4' energy: -102.223
flat angles P-C4'-P energy: -65.312
tors. eta vs tors. theta energy: -148.182
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1574.456768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.456768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.757674 (E_RNA)
where:
Base-Base interactions energy: -1116.589
where: short stacking energy: -463.495
Base-Backbone interact. energy: -1.230
local terms energy: -459.938851
where:
bonds (distance) C4'-P energy: -85.537
bonds (distance) P-C4' energy: -78.109
flat angles C4'-P-C4' energy: -98.832
flat angles P-C4'-P energy: -68.616
tors. eta vs tors. theta energy: -128.845
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1490.087737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.087737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.441174 (E_RNA)
where:
Base-Base interactions energy: -1037.208
where: short stacking energy: -450.100
Base-Backbone interact. energy: -2.299
local terms energy: -451.934009
where:
bonds (distance) C4'-P energy: -67.538
bonds (distance) P-C4' energy: -91.309
flat angles C4'-P-C4' energy: -100.593
flat angles P-C4'-P energy: -65.044
tors. eta vs tors. theta energy: -127.451
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1471.832954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.239462 (E_RNA)
where:
Base-Base interactions energy: -1028.349
where: short stacking energy: -429.847
Base-Backbone interact. energy: -2.063
local terms energy: -442.827006
where:
bonds (distance) C4'-P energy: -77.350
bonds (distance) P-C4' energy: -84.241
flat angles C4'-P-C4' energy: -90.831
flat angles P-C4'-P energy: -63.748
tors. eta vs tors. theta energy: -126.657
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1403.505309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.692023 (E_RNA)
where:
Base-Base interactions energy: -995.129
where: short stacking energy: -412.981
Base-Backbone interact. energy: -1.339
local terms energy: -409.224292
where:
bonds (distance) C4'-P energy: -76.802
bonds (distance) P-C4' energy: -73.748
flat angles C4'-P-C4' energy: -88.002
flat angles P-C4'-P energy: -58.008
tors. eta vs tors. theta energy: -112.664
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -1349.580087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.580087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.055993 (E_RNA)
where:
Base-Base interactions energy: -925.177
where: short stacking energy: -384.410
Base-Backbone interact. energy: 1.746
local terms energy: -428.625342
where:
bonds (distance) C4'-P energy: -85.276
bonds (distance) P-C4' energy: -73.958
flat angles C4'-P-C4' energy: -101.077
flat angles P-C4'-P energy: -64.637
tors. eta vs tors. theta energy: -103.676
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -1323.474533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.474533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.395989 (E_RNA)
where:
Base-Base interactions energy: -922.930
where: short stacking energy: -378.765
Base-Backbone interact. energy: -0.113
local terms energy: -402.353019
where:
bonds (distance) C4'-P energy: -74.053
bonds (distance) P-C4' energy: -69.679
flat angles C4'-P-C4' energy: -92.127
flat angles P-C4'-P energy: -60.159
tors. eta vs tors. theta energy: -106.335
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -1176.180008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.180008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.840263 (E_RNA)
where:
Base-Base interactions energy: -844.220
where: short stacking energy: -364.326
Base-Backbone interact. energy: 0.964
local terms energy: -346.584447
where:
bonds (distance) C4'-P energy: -47.177
bonds (distance) P-C4' energy: -84.876
flat angles C4'-P-C4' energy: -76.390
flat angles P-C4'-P energy: -49.226
tors. eta vs tors. theta energy: -88.914
Dist. restrs. and SS energy: 13.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -1148.807227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.807227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.414356 (E_RNA)
where:
Base-Base interactions energy: -795.491
where: short stacking energy: -337.362
Base-Backbone interact. energy: -3.519
local terms energy: -360.404051
where:
bonds (distance) C4'-P energy: -51.108
bonds (distance) P-C4' energy: -60.815
flat angles C4'-P-C4' energy: -99.760
flat angles P-C4'-P energy: -59.793
tors. eta vs tors. theta energy: -88.928
Dist. restrs. and SS energy: 10.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1689.100846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.100846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.314994 (E_RNA)
where:
Base-Base interactions energy: -1170.447
where: short stacking energy: -497.608
Base-Backbone interact. energy: 2.010
local terms energy: -522.878604
where:
bonds (distance) C4'-P energy: -84.928
bonds (distance) P-C4' energy: -104.206
flat angles C4'-P-C4' energy: -108.562
flat angles P-C4'-P energy: -77.654
tors. eta vs tors. theta energy: -147.528
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1663.046943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.046943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.586712 (E_RNA)
where:
Base-Base interactions energy: -1162.313
where: short stacking energy: -473.519
Base-Backbone interact. energy: -2.541
local terms energy: -499.732612
where:
bonds (distance) C4'-P energy: -90.381
bonds (distance) P-C4' energy: -95.812
flat angles C4'-P-C4' energy: -106.843
flat angles P-C4'-P energy: -63.110
tors. eta vs tors. theta energy: -143.587
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1591.703320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.703320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.716269 (E_RNA)
where:
Base-Base interactions energy: -1100.192
where: short stacking energy: -462.380
Base-Backbone interact. energy: -1.269
local terms energy: -492.255237
where:
bonds (distance) C4'-P energy: -98.774
bonds (distance) P-C4' energy: -94.356
flat angles C4'-P-C4' energy: -98.490
flat angles P-C4'-P energy: -65.383
tors. eta vs tors. theta energy: -135.252
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1504.680050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.680050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.075571 (E_RNA)
where:
Base-Base interactions energy: -1047.940
where: short stacking energy: -438.649
Base-Backbone interact. energy: -1.515
local terms energy: -456.620632
where:
bonds (distance) C4'-P energy: -80.308
bonds (distance) P-C4' energy: -90.993
flat angles C4'-P-C4' energy: -92.792
flat angles P-C4'-P energy: -68.099
tors. eta vs tors. theta energy: -124.429
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1496.506687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.506687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.428192 (E_RNA)
where:
Base-Base interactions energy: -1048.396
where: short stacking energy: -444.025
Base-Backbone interact. energy: -2.894
local terms energy: -447.138083
where:
bonds (distance) C4'-P energy: -86.308
bonds (distance) P-C4' energy: -83.676
flat angles C4'-P-C4' energy: -89.466
flat angles P-C4'-P energy: -56.723
tors. eta vs tors. theta energy: -130.966
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1380.031629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.031629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.069657 (E_RNA)
where:
Base-Base interactions energy: -965.863
where: short stacking energy: -399.659
Base-Backbone interact. energy: -0.631
local terms energy: -414.576167
where:
bonds (distance) C4'-P energy: -82.877
bonds (distance) P-C4' energy: -82.456
flat angles C4'-P-C4' energy: -91.537
flat angles P-C4'-P energy: -54.302
tors. eta vs tors. theta energy: -103.404
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1380.382840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.382840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.290110 (E_RNA)
where:
Base-Base interactions energy: -950.889
where: short stacking energy: -381.950
Base-Backbone interact. energy: -1.980
local terms energy: -429.421668
where:
bonds (distance) C4'-P energy: -88.747
bonds (distance) P-C4' energy: -87.016
flat angles C4'-P-C4' energy: -77.339
flat angles P-C4'-P energy: -68.588
tors. eta vs tors. theta energy: -107.731
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -1304.197548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.197548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.014914 (E_RNA)
where:
Base-Base interactions energy: -909.836
where: short stacking energy: -372.683
Base-Backbone interact. energy: -3.854
local terms energy: -396.324725
where:
bonds (distance) C4'-P energy: -80.039
bonds (distance) P-C4' energy: -75.528
flat angles C4'-P-C4' energy: -76.669
flat angles P-C4'-P energy: -61.285
tors. eta vs tors. theta energy: -102.804
Dist. restrs. and SS energy: 5.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -1157.911549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.911549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.774009 (E_RNA)
where:
Base-Base interactions energy: -823.848
where: short stacking energy: -343.218
Base-Backbone interact. energy: 2.787
local terms energy: -364.712914
where:
bonds (distance) C4'-P energy: -81.738
bonds (distance) P-C4' energy: -81.302
flat angles C4'-P-C4' energy: -73.693
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -81.034
Dist. restrs. and SS energy: 27.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -1160.520491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.520491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.086872 (E_RNA)
where:
Base-Base interactions energy: -822.962
where: short stacking energy: -341.291
Base-Backbone interact. energy: -0.495
local terms energy: -345.630801
where:
bonds (distance) C4'-P energy: -73.906
bonds (distance) P-C4' energy: -63.166
flat angles C4'-P-C4' energy: -81.909
flat angles P-C4'-P energy: -39.694
tors. eta vs tors. theta energy: -86.956
Dist. restrs. and SS energy: 8.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1669.242217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.242217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.711524 (E_RNA)
where:
Base-Base interactions energy: -1167.804
where: short stacking energy: -505.258
Base-Backbone interact. energy: -0.893
local terms energy: -502.014721
where:
bonds (distance) C4'-P energy: -90.766
bonds (distance) P-C4' energy: -89.007
flat angles C4'-P-C4' energy: -107.544
flat angles P-C4'-P energy: -75.760
tors. eta vs tors. theta energy: -138.937
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1666.126539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.126539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.846253 (E_RNA)
where:
Base-Base interactions energy: -1152.816
where: short stacking energy: -500.339
Base-Backbone interact. energy: -1.494
local terms energy: -513.536073
where:
bonds (distance) C4'-P energy: -88.725
bonds (distance) P-C4' energy: -93.120
flat angles C4'-P-C4' energy: -102.917
flat angles P-C4'-P energy: -76.988
tors. eta vs tors. theta energy: -151.787
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1588.733681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.733681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.199088 (E_RNA)
where:
Base-Base interactions energy: -1117.093
where: short stacking energy: -482.582
Base-Backbone interact. energy: -2.356
local terms energy: -470.749657
where:
bonds (distance) C4'-P energy: -78.974
bonds (distance) P-C4' energy: -91.635
flat angles C4'-P-C4' energy: -107.009
flat angles P-C4'-P energy: -58.280
tors. eta vs tors. theta energy: -134.851
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1497.207558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.207558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.611868 (E_RNA)
where:
Base-Base interactions energy: -1037.077
where: short stacking energy: -455.934
Base-Backbone interact. energy: -1.579
local terms energy: -459.955638
where:
bonds (distance) C4'-P energy: -85.123
bonds (distance) P-C4' energy: -97.932
flat angles C4'-P-C4' energy: -88.905
flat angles P-C4'-P energy: -67.775
tors. eta vs tors. theta energy: -120.220
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1484.762622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.762622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.148935 (E_RNA)
where:
Base-Base interactions energy: -1041.452
where: short stacking energy: -456.267
Base-Backbone interact. energy: -3.119
local terms energy: -442.578003
where:
bonds (distance) C4'-P energy: -73.617
bonds (distance) P-C4' energy: -81.452
flat angles C4'-P-C4' energy: -90.280
flat angles P-C4'-P energy: -69.891
tors. eta vs tors. theta energy: -127.339
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1417.236516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.236516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.036959 (E_RNA)
where:
Base-Base interactions energy: -987.191
where: short stacking energy: -424.466
Base-Backbone interact. energy: -1.110
local terms energy: -430.735753
where:
bonds (distance) C4'-P energy: -81.770
bonds (distance) P-C4' energy: -78.180
flat angles C4'-P-C4' energy: -93.057
flat angles P-C4'-P energy: -55.149
tors. eta vs tors. theta energy: -122.580
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -1352.410133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.410133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.820647 (E_RNA)
where:
Base-Base interactions energy: -954.027
where: short stacking energy: -399.160
Base-Backbone interact. energy: -0.706
local terms energy: -401.088258
where:
bonds (distance) C4'-P energy: -74.621
bonds (distance) P-C4' energy: -78.821
flat angles C4'-P-C4' energy: -86.077
flat angles P-C4'-P energy: -49.188
tors. eta vs tors. theta energy: -112.381
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -1329.743163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.743163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.708652 (E_RNA)
where:
Base-Base interactions energy: -936.808
where: short stacking energy: -404.565
Base-Backbone interact. energy: 1.322
local terms energy: -396.221756
where:
bonds (distance) C4'-P energy: -87.773
bonds (distance) P-C4' energy: -66.616
flat angles C4'-P-C4' energy: -81.886
flat angles P-C4'-P energy: -46.819
tors. eta vs tors. theta energy: -113.127
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -1142.860335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.860335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.804301 (E_RNA)
where:
Base-Base interactions energy: -808.999
where: short stacking energy: -337.732
Base-Backbone interact. energy: 0.545
local terms energy: -362.350129
where:
bonds (distance) C4'-P energy: -69.021
bonds (distance) P-C4' energy: -68.942
flat angles C4'-P-C4' energy: -92.142
flat angles P-C4'-P energy: -58.028
tors. eta vs tors. theta energy: -74.218
Dist. restrs. and SS energy: 27.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -1140.833712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.833712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.230201 (E_RNA)
where:
Base-Base interactions energy: -815.396
where: short stacking energy: -329.791
Base-Backbone interact. energy: -0.392
local terms energy: -332.441809
where:
bonds (distance) C4'-P energy: -63.406
bonds (distance) P-C4' energy: -57.803
flat angles C4'-P-C4' energy: -79.262
flat angles P-C4'-P energy: -42.343
tors. eta vs tors. theta energy: -89.627
Dist. restrs. and SS energy: 7.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1661.239812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.239812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.109223 (E_RNA)
where:
Base-Base interactions energy: -1171.068
where: short stacking energy: -493.436
Base-Backbone interact. energy: 1.094
local terms energy: -493.134640
where:
bonds (distance) C4'-P energy: -96.408
bonds (distance) P-C4' energy: -92.460
flat angles C4'-P-C4' energy: -108.244
flat angles P-C4'-P energy: -62.923
tors. eta vs tors. theta energy: -133.101
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1647.348400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.348400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.145413 (E_RNA)
where:
Base-Base interactions energy: -1152.460
where: short stacking energy: -491.061
Base-Backbone interact. energy: -1.074
local terms energy: -495.612108
where:
bonds (distance) C4'-P energy: -93.680
bonds (distance) P-C4' energy: -89.718
flat angles C4'-P-C4' energy: -101.577
flat angles P-C4'-P energy: -66.999
tors. eta vs tors. theta energy: -143.638
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1573.704643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.704643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.294505 (E_RNA)
where:
Base-Base interactions energy: -1091.141
where: short stacking energy: -481.595
Base-Backbone interact. energy: -0.860
local terms energy: -483.294072
where:
bonds (distance) C4'-P energy: -90.790
bonds (distance) P-C4' energy: -92.394
flat angles C4'-P-C4' energy: -97.820
flat angles P-C4'-P energy: -65.869
tors. eta vs tors. theta energy: -136.421
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1549.426076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.426076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.323378 (E_RNA)
where:
Base-Base interactions energy: -1061.853
where: short stacking energy: -458.291
Base-Backbone interact. energy: -1.797
local terms energy: -488.673448
where:
bonds (distance) C4'-P energy: -87.127
bonds (distance) P-C4' energy: -93.712
flat angles C4'-P-C4' energy: -106.639
flat angles P-C4'-P energy: -71.627
tors. eta vs tors. theta energy: -129.568
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1440.113536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.113536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.658013 (E_RNA)
where:
Base-Base interactions energy: -1009.782
where: short stacking energy: -448.742
Base-Backbone interact. energy: -1.002
local terms energy: -431.874477
where:
bonds (distance) C4'-P energy: -82.993
bonds (distance) P-C4' energy: -86.164
flat angles C4'-P-C4' energy: -86.858
flat angles P-C4'-P energy: -62.711
tors. eta vs tors. theta energy: -113.149
Dist. restrs. and SS energy: 2.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1407.422812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.422812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.778787 (E_RNA)
where:
Base-Base interactions energy: -1004.468
where: short stacking energy: -435.794
Base-Backbone interact. energy: 0.196
local terms energy: -404.506993
where:
bonds (distance) C4'-P energy: -75.534
bonds (distance) P-C4' energy: -74.363
flat angles C4'-P-C4' energy: -87.217
flat angles P-C4'-P energy: -56.677
tors. eta vs tors. theta energy: -110.716
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1373.976889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.976889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.503478 (E_RNA)
where:
Base-Base interactions energy: -986.584
where: short stacking energy: -408.816
Base-Backbone interact. energy: 0.493
local terms energy: -389.413113
where:
bonds (distance) C4'-P energy: -83.051
bonds (distance) P-C4' energy: -64.562
flat angles C4'-P-C4' energy: -89.874
flat angles P-C4'-P energy: -44.848
tors. eta vs tors. theta energy: -107.079
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -1361.157566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.157566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.438718 (E_RNA)
where:
Base-Base interactions energy: -957.839
where: short stacking energy: -423.532
Base-Backbone interact. energy: -1.993
local terms energy: -404.606394
where:
bonds (distance) C4'-P energy: -59.733
bonds (distance) P-C4' energy: -82.237
flat angles C4'-P-C4' energy: -97.040
flat angles P-C4'-P energy: -45.557
tors. eta vs tors. theta energy: -120.039
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -1173.186964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.186964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.044411 (E_RNA)
where:
Base-Base interactions energy: -833.969
where: short stacking energy: -344.524
Base-Backbone interact. energy: -0.223
local terms energy: -365.852236
where:
bonds (distance) C4'-P energy: -80.801
bonds (distance) P-C4' energy: -74.070
flat angles C4'-P-C4' energy: -85.073
flat angles P-C4'-P energy: -44.382
tors. eta vs tors. theta energy: -81.526
Dist. restrs. and SS energy: 26.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -1117.337174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.337174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.992831 (E_RNA)
where:
Base-Base interactions energy: -796.243
where: short stacking energy: -331.501
Base-Backbone interact. energy: -0.306
local terms energy: -331.443903
where:
bonds (distance) C4'-P energy: -49.704
bonds (distance) P-C4' energy: -77.836
flat angles C4'-P-C4' energy: -75.365
flat angles P-C4'-P energy: -35.130
tors. eta vs tors. theta energy: -93.409
Dist. restrs. and SS energy: 10.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1675.360386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.360386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.478203 (E_RNA)
where:
Base-Base interactions energy: -1179.845
where: short stacking energy: -505.399
Base-Backbone interact. energy: -1.196
local terms energy: -496.437230
where:
bonds (distance) C4'-P energy: -92.090
bonds (distance) P-C4' energy: -84.652
flat angles C4'-P-C4' energy: -100.855
flat angles P-C4'-P energy: -71.548
tors. eta vs tors. theta energy: -147.292
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1653.232245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.232245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.656421 (E_RNA)
where:
Base-Base interactions energy: -1162.516
where: short stacking energy: -501.910
Base-Backbone interact. energy: 1.164
local terms energy: -493.304807
where:
bonds (distance) C4'-P energy: -82.929
bonds (distance) P-C4' energy: -90.714
flat angles C4'-P-C4' energy: -108.590
flat angles P-C4'-P energy: -71.332
tors. eta vs tors. theta energy: -139.740
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1601.511191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.511191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.978241 (E_RNA)
where:
Base-Base interactions energy: -1101.604
where: short stacking energy: -481.395
Base-Backbone interact. energy: -1.598
local terms energy: -501.776706
where:
bonds (distance) C4'-P energy: -92.122
bonds (distance) P-C4' energy: -95.062
flat angles C4'-P-C4' energy: -108.757
flat angles P-C4'-P energy: -61.922
tors. eta vs tors. theta energy: -143.913
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1498.500075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.500075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.438797 (E_RNA)
where:
Base-Base interactions energy: -1052.711
where: short stacking energy: -449.165
Base-Backbone interact. energy: 1.167
local terms energy: -448.894860
where:
bonds (distance) C4'-P energy: -79.453
bonds (distance) P-C4' energy: -80.962
flat angles C4'-P-C4' energy: -104.852
flat angles P-C4'-P energy: -62.281
tors. eta vs tors. theta energy: -121.346
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1431.516566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.516566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.720339 (E_RNA)
where:
Base-Base interactions energy: -1024.877
where: short stacking energy: -414.899
Base-Backbone interact. energy: -2.277
local terms energy: -406.566074
where:
bonds (distance) C4'-P energy: -75.892
bonds (distance) P-C4' energy: -82.430
flat angles C4'-P-C4' energy: -76.236
flat angles P-C4'-P energy: -59.563
tors. eta vs tors. theta energy: -112.445
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1403.202118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.202118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.169679 (E_RNA)
where:
Base-Base interactions energy: -991.166
where: short stacking energy: -420.547
Base-Backbone interact. energy: -0.597
local terms energy: -412.407221
where:
bonds (distance) C4'-P energy: -80.434
bonds (distance) P-C4' energy: -77.237
flat angles C4'-P-C4' energy: -95.035
flat angles P-C4'-P energy: -46.082
tors. eta vs tors. theta energy: -113.620
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -1365.110845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.110845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.110215 (E_RNA)
where:
Base-Base interactions energy: -974.282
where: short stacking energy: -430.153
Base-Backbone interact. energy: -1.416
local terms energy: -392.411792
where:
bonds (distance) C4'-P energy: -59.683
bonds (distance) P-C4' energy: -81.382
flat angles C4'-P-C4' energy: -88.930
flat angles P-C4'-P energy: -49.034
tors. eta vs tors. theta energy: -113.383
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -1298.377174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.429357 (E_RNA)
where:
Base-Base interactions energy: -922.250
where: short stacking energy: -354.679
Base-Backbone interact. energy: -1.038
local terms energy: -381.141311
where:
bonds (distance) C4'-P energy: -63.379
bonds (distance) P-C4' energy: -76.355
flat angles C4'-P-C4' energy: -88.200
flat angles P-C4'-P energy: -58.611
tors. eta vs tors. theta energy: -94.597
Dist. restrs. and SS energy: 6.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -1209.192421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.192421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.976340 (E_RNA)
where:
Base-Base interactions energy: -848.269
where: short stacking energy: -357.906
Base-Backbone interact. energy: -0.504
local terms energy: -382.203517
where:
bonds (distance) C4'-P energy: -71.953
bonds (distance) P-C4' energy: -87.059
flat angles C4'-P-C4' energy: -73.571
flat angles P-C4'-P energy: -54.536
tors. eta vs tors. theta energy: -95.085
Dist. restrs. and SS energy: 21.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -1056.283122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.283122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.528950 (E_RNA)
where:
Base-Base interactions energy: -750.356
where: short stacking energy: -300.389
Base-Backbone interact. energy: -2.672
local terms energy: -318.500244
where:
bonds (distance) C4'-P energy: -52.559
bonds (distance) P-C4' energy: -81.394
flat angles C4'-P-C4' energy: -72.485
flat angles P-C4'-P energy: -44.471
tors. eta vs tors. theta energy: -67.591
Dist. restrs. and SS energy: 15.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1690.630897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.630897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.241856 (E_RNA)
where:
Base-Base interactions energy: -1176.002
where: short stacking energy: -500.182
Base-Backbone interact. energy: -1.799
local terms energy: -515.440763
where:
bonds (distance) C4'-P energy: -87.416
bonds (distance) P-C4' energy: -100.722
flat angles C4'-P-C4' energy: -109.996
flat angles P-C4'-P energy: -69.562
tors. eta vs tors. theta energy: -147.744
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1629.577366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.577366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.272908 (E_RNA)
where:
Base-Base interactions energy: -1130.923
where: short stacking energy: -480.269
Base-Backbone interact. energy: -1.877
local terms energy: -499.472980
where:
bonds (distance) C4'-P energy: -87.366
bonds (distance) P-C4' energy: -95.428
flat angles C4'-P-C4' energy: -107.596
flat angles P-C4'-P energy: -71.338
tors. eta vs tors. theta energy: -137.745
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1574.843466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.843466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.627425 (E_RNA)
where:
Base-Base interactions energy: -1112.636
where: short stacking energy: -466.029
Base-Backbone interact. energy: -0.592
local terms energy: -463.398996
where:
bonds (distance) C4'-P energy: -85.433
bonds (distance) P-C4' energy: -85.100
flat angles C4'-P-C4' energy: -99.805
flat angles P-C4'-P energy: -63.477
tors. eta vs tors. theta energy: -129.584
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1513.241753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.241753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.059840 (E_RNA)
where:
Base-Base interactions energy: -1052.619
where: short stacking energy: -451.858
Base-Backbone interact. energy: -0.291
local terms energy: -463.149199
where:
bonds (distance) C4'-P energy: -83.948
bonds (distance) P-C4' energy: -85.979
flat angles C4'-P-C4' energy: -94.321
flat angles P-C4'-P energy: -65.964
tors. eta vs tors. theta energy: -132.937
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1449.985681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.985681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.744217 (E_RNA)
where:
Base-Base interactions energy: -1011.178
where: short stacking energy: -427.562
Base-Backbone interact. energy: -0.668
local terms energy: -439.898286
where:
bonds (distance) C4'-P energy: -77.797
bonds (distance) P-C4' energy: -86.524
flat angles C4'-P-C4' energy: -99.644
flat angles P-C4'-P energy: -57.795
tors. eta vs tors. theta energy: -118.138
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1397.242371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.242371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.185234 (E_RNA)
where:
Base-Base interactions energy: -1003.148
where: short stacking energy: -415.010
Base-Backbone interact. energy: 0.838
local terms energy: -396.874392
where:
bonds (distance) C4'-P energy: -75.643
bonds (distance) P-C4' energy: -72.697
flat angles C4'-P-C4' energy: -97.460
flat angles P-C4'-P energy: -51.018
tors. eta vs tors. theta energy: -100.056
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1344.808227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.808227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.308355 (E_RNA)
where:
Base-Base interactions energy: -945.232
where: short stacking energy: -387.557
Base-Backbone interact. energy: -2.504
local terms energy: -403.572369
where:
bonds (distance) C4'-P energy: -59.335
bonds (distance) P-C4' energy: -73.741
flat angles C4'-P-C4' energy: -91.610
flat angles P-C4'-P energy: -59.861
tors. eta vs tors. theta energy: -119.026
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -1295.770842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.770842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.289249 (E_RNA)
where:
Base-Base interactions energy: -919.557
where: short stacking energy: -386.474
Base-Backbone interact. energy: -1.798
local terms energy: -383.934502
where:
bonds (distance) C4'-P energy: -82.292
bonds (distance) P-C4' energy: -75.336
flat angles C4'-P-C4' energy: -76.578
flat angles P-C4'-P energy: -49.432
tors. eta vs tors. theta energy: -100.297
Dist. restrs. and SS energy: 9.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -1245.822877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.822877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.438459 (E_RNA)
where:
Base-Base interactions energy: -890.192
where: short stacking energy: -389.599
Base-Backbone interact. energy: 6.821
local terms energy: -380.066932
where:
bonds (distance) C4'-P energy: -73.534
bonds (distance) P-C4' energy: -72.167
flat angles C4'-P-C4' energy: -90.767
flat angles P-C4'-P energy: -50.869
tors. eta vs tors. theta energy: -92.730
Dist. restrs. and SS energy: 17.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -1090.719696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.719696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.639800 (E_RNA)
where:
Base-Base interactions energy: -778.880
where: short stacking energy: -322.591
Base-Backbone interact. energy: -1.687
local terms energy: -329.072958
where:
bonds (distance) C4'-P energy: -64.807
bonds (distance) P-C4' energy: -65.280
flat angles C4'-P-C4' energy: -91.093
flat angles P-C4'-P energy: -46.035
tors. eta vs tors. theta energy: -61.859
Dist. restrs. and SS energy: 18.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1697.707712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.707712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.880215 (E_RNA)
where:
Base-Base interactions energy: -1176.793
where: short stacking energy: -496.917
Base-Backbone interact. energy: -1.037
local terms energy: -521.050547
where:
bonds (distance) C4'-P energy: -94.019
bonds (distance) P-C4' energy: -91.305
flat angles C4'-P-C4' energy: -101.124
flat angles P-C4'-P energy: -85.658
tors. eta vs tors. theta energy: -148.944
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1624.967241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.967241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.954511 (E_RNA)
where:
Base-Base interactions energy: -1119.920
where: short stacking energy: -488.296
Base-Backbone interact. energy: -2.987
local terms energy: -503.047669
where:
bonds (distance) C4'-P energy: -90.830
bonds (distance) P-C4' energy: -99.160
flat angles C4'-P-C4' energy: -98.076
flat angles P-C4'-P energy: -70.608
tors. eta vs tors. theta energy: -144.374
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1568.273793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.273793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.286950 (E_RNA)
where:
Base-Base interactions energy: -1079.444
where: short stacking energy: -481.408
Base-Backbone interact. energy: -2.148
local terms energy: -489.694225
where:
bonds (distance) C4'-P energy: -94.358
bonds (distance) P-C4' energy: -97.115
flat angles C4'-P-C4' energy: -94.448
flat angles P-C4'-P energy: -67.858
tors. eta vs tors. theta energy: -135.915
Dist. restrs. and SS energy: 3.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1559.733618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.733618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.637118 (E_RNA)
where:
Base-Base interactions energy: -1094.308
where: short stacking energy: -483.459
Base-Backbone interact. energy: -1.354
local terms energy: -465.975172
where:
bonds (distance) C4'-P energy: -72.941
bonds (distance) P-C4' energy: -87.421
flat angles C4'-P-C4' energy: -103.172
flat angles P-C4'-P energy: -70.032
tors. eta vs tors. theta energy: -132.411
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1416.802387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.802387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.331875 (E_RNA)
where:
Base-Base interactions energy: -969.927
where: short stacking energy: -409.313
Base-Backbone interact. energy: -3.331
local terms energy: -445.073857
where:
bonds (distance) C4'-P energy: -86.123
bonds (distance) P-C4' energy: -86.725
flat angles C4'-P-C4' energy: -94.373
flat angles P-C4'-P energy: -65.981
tors. eta vs tors. theta energy: -111.872
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1446.894340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.894340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.338338 (E_RNA)
where:
Base-Base interactions energy: -999.223
where: short stacking energy: -431.608
Base-Backbone interact. energy: -1.175
local terms energy: -449.940577
where:
bonds (distance) C4'-P energy: -80.798
bonds (distance) P-C4' energy: -77.971
flat angles C4'-P-C4' energy: -106.687
flat angles P-C4'-P energy: -67.623
tors. eta vs tors. theta energy: -116.862
Dist. restrs. and SS energy: 3.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -1359.039601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.039601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.893577 (E_RNA)
where:
Base-Base interactions energy: -944.441
where: short stacking energy: -404.406
Base-Backbone interact. energy: 1.524
local terms energy: -417.976640
where:
bonds (distance) C4'-P energy: -67.599
bonds (distance) P-C4' energy: -67.863
flat angles C4'-P-C4' energy: -102.339
flat angles P-C4'-P energy: -62.151
tors. eta vs tors. theta energy: -118.024
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -1308.674032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.674032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.590386 (E_RNA)
where:
Base-Base interactions energy: -914.786
where: short stacking energy: -376.872
Base-Backbone interact. energy: -3.995
local terms energy: -393.809367
where:
bonds (distance) C4'-P energy: -90.131
bonds (distance) P-C4' energy: -79.553
flat angles C4'-P-C4' energy: -91.137
flat angles P-C4'-P energy: -42.470
tors. eta vs tors. theta energy: -90.519
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -1218.343631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.343631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.101170 (E_RNA)
where:
Base-Base interactions energy: -854.627
where: short stacking energy: -358.702
Base-Backbone interact. energy: -3.639
local terms energy: -387.835074
where:
bonds (distance) C4'-P energy: -73.466
bonds (distance) P-C4' energy: -77.070
flat angles C4'-P-C4' energy: -85.531
flat angles P-C4'-P energy: -59.521
tors. eta vs tors. theta energy: -92.247
Dist. restrs. and SS energy: 27.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -1124.788360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.788360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.786519 (E_RNA)
where:
Base-Base interactions energy: -791.141
where: short stacking energy: -324.192
Base-Backbone interact. energy: 0.906
local terms energy: -345.550984
where:
bonds (distance) C4'-P energy: -71.109
bonds (distance) P-C4' energy: -47.407
flat angles C4'-P-C4' energy: -94.569
flat angles P-C4'-P energy: -43.736
tors. eta vs tors. theta energy: -88.730
Dist. restrs. and SS energy: 10.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1685.799434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.799434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.031050 (E_RNA)
where:
Base-Base interactions energy: -1185.635
where: short stacking energy: -489.458
Base-Backbone interact. energy: -0.445
local terms energy: -501.951316
where:
bonds (distance) C4'-P energy: -89.437
bonds (distance) P-C4' energy: -90.341
flat angles C4'-P-C4' energy: -101.632
flat angles P-C4'-P energy: -74.174
tors. eta vs tors. theta energy: -146.367
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1636.886457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.886457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.789338 (E_RNA)
where:
Base-Base interactions energy: -1148.823
where: short stacking energy: -486.698
Base-Backbone interact. energy: -0.045
local terms energy: -489.921340
where:
bonds (distance) C4'-P energy: -83.189
bonds (distance) P-C4' energy: -97.554
flat angles C4'-P-C4' energy: -104.818
flat angles P-C4'-P energy: -60.217
tors. eta vs tors. theta energy: -144.143
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1577.999795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.449889 (E_RNA)
where:
Base-Base interactions energy: -1083.788
where: short stacking energy: -459.606
Base-Backbone interact. energy: -1.449
local terms energy: -494.212684
where:
bonds (distance) C4'-P energy: -88.629
bonds (distance) P-C4' energy: -88.213
flat angles C4'-P-C4' energy: -107.604
flat angles P-C4'-P energy: -68.925
tors. eta vs tors. theta energy: -140.841
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1523.726786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.726786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.310795 (E_RNA)
where:
Base-Base interactions energy: -1074.965
where: short stacking energy: -463.383
Base-Backbone interact. energy: -1.370
local terms energy: -447.975495
where:
bonds (distance) C4'-P energy: -76.213
bonds (distance) P-C4' energy: -87.742
flat angles C4'-P-C4' energy: -98.582
flat angles P-C4'-P energy: -54.459
tors. eta vs tors. theta energy: -130.980
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1441.328368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.328368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.460160 (E_RNA)
where:
Base-Base interactions energy: -1000.805
where: short stacking energy: -413.691
Base-Backbone interact. energy: -2.047
local terms energy: -440.608686
where:
bonds (distance) C4'-P energy: -81.329
bonds (distance) P-C4' energy: -91.003
flat angles C4'-P-C4' energy: -93.906
flat angles P-C4'-P energy: -64.480
tors. eta vs tors. theta energy: -109.890
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1426.824854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.824854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.706165 (E_RNA)
where:
Base-Base interactions energy: -989.532
where: short stacking energy: -425.513
Base-Backbone interact. energy: -0.668
local terms energy: -439.505441
where:
bonds (distance) C4'-P energy: -83.320
bonds (distance) P-C4' energy: -83.232
flat angles C4'-P-C4' energy: -96.887
flat angles P-C4'-P energy: -49.085
tors. eta vs tors. theta energy: -126.981
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -1376.510967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.510967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.164270 (E_RNA)
where:
Base-Base interactions energy: -962.853
where: short stacking energy: -401.019
Base-Backbone interact. energy: -0.766
local terms energy: -415.545383
where:
bonds (distance) C4'-P energy: -62.728
bonds (distance) P-C4' energy: -84.620
flat angles C4'-P-C4' energy: -99.262
flat angles P-C4'-P energy: -57.368
tors. eta vs tors. theta energy: -111.568
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -1318.627278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.627278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.144495 (E_RNA)
where:
Base-Base interactions energy: -924.355
where: short stacking energy: -366.799
Base-Backbone interact. energy: -0.036
local terms energy: -395.753081
where:
bonds (distance) C4'-P energy: -74.813
bonds (distance) P-C4' energy: -84.132
flat angles C4'-P-C4' energy: -96.746
flat angles P-C4'-P energy: -41.482
tors. eta vs tors. theta energy: -98.579
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -1208.324507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.324507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.644687 (E_RNA)
where:
Base-Base interactions energy: -871.674
where: short stacking energy: -366.387
Base-Backbone interact. energy: 1.273
local terms energy: -363.243985
where:
bonds (distance) C4'-P energy: -76.072
bonds (distance) P-C4' energy: -68.044
flat angles C4'-P-C4' energy: -81.508
flat angles P-C4'-P energy: -53.416
tors. eta vs tors. theta energy: -84.203
Dist. restrs. and SS energy: 25.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -1113.162842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.162842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.869677 (E_RNA)
where:
Base-Base interactions energy: -793.944
where: short stacking energy: -308.988
Base-Backbone interact. energy: -2.592
local terms energy: -326.333758
where:
bonds (distance) C4'-P energy: -64.101
bonds (distance) P-C4' energy: -73.722
flat angles C4'-P-C4' energy: -64.418
flat angles P-C4'-P energy: -44.516
tors. eta vs tors. theta energy: -79.577
Dist. restrs. and SS energy: 9.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1660.874078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.874078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.633177 (E_RNA)
where:
Base-Base interactions energy: -1150.568
where: short stacking energy: -501.017
Base-Backbone interact. energy: -0.441
local terms energy: -511.624094
where:
bonds (distance) C4'-P energy: -94.230
bonds (distance) P-C4' energy: -95.196
flat angles C4'-P-C4' energy: -105.668
flat angles P-C4'-P energy: -73.287
tors. eta vs tors. theta energy: -143.243
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1649.123421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.123421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.645693 (E_RNA)
where:
Base-Base interactions energy: -1157.143
where: short stacking energy: -496.996
Base-Backbone interact. energy: -1.525
local terms energy: -491.976912
where:
bonds (distance) C4'-P energy: -88.705
bonds (distance) P-C4' energy: -93.778
flat angles C4'-P-C4' energy: -99.877
flat angles P-C4'-P energy: -58.053
tors. eta vs tors. theta energy: -151.563
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1563.171858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.171858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.897583 (E_RNA)
where:
Base-Base interactions energy: -1087.546
where: short stacking energy: -460.334
Base-Backbone interact. energy: -0.994
local terms energy: -476.358257
where:
bonds (distance) C4'-P energy: -78.538
bonds (distance) P-C4' energy: -91.392
flat angles C4'-P-C4' energy: -106.208
flat angles P-C4'-P energy: -69.739
tors. eta vs tors. theta energy: -130.481
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1534.564131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.564131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.424869 (E_RNA)
where:
Base-Base interactions energy: -1080.943
where: short stacking energy: -464.907
Base-Backbone interact. energy: -0.325
local terms energy: -456.156189
where:
bonds (distance) C4'-P energy: -85.359
bonds (distance) P-C4' energy: -74.658
flat angles C4'-P-C4' energy: -98.177
flat angles P-C4'-P energy: -67.100
tors. eta vs tors. theta energy: -130.862
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1462.153584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.153584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.137627 (E_RNA)
where:
Base-Base interactions energy: -1021.196
where: short stacking energy: -437.551
Base-Backbone interact. energy: -1.523
local terms energy: -440.418140
where:
bonds (distance) C4'-P energy: -82.669
bonds (distance) P-C4' energy: -75.292
flat angles C4'-P-C4' energy: -95.328
flat angles P-C4'-P energy: -63.757
tors. eta vs tors. theta energy: -123.373
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1406.076069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.076069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.384063 (E_RNA)
where:
Base-Base interactions energy: -992.116
where: short stacking energy: -422.450
Base-Backbone interact. energy: -2.050
local terms energy: -417.218779
where:
bonds (distance) C4'-P energy: -66.916
bonds (distance) P-C4' energy: -76.624
flat angles C4'-P-C4' energy: -98.585
flat angles P-C4'-P energy: -59.475
tors. eta vs tors. theta energy: -115.618
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -1368.838341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.838341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.943153 (E_RNA)
where:
Base-Base interactions energy: -960.720
where: short stacking energy: -398.808
Base-Backbone interact. energy: -2.577
local terms energy: -407.646158
where:
bonds (distance) C4'-P energy: -75.212
bonds (distance) P-C4' energy: -74.723
flat angles C4'-P-C4' energy: -86.628
flat angles P-C4'-P energy: -63.371
tors. eta vs tors. theta energy: -107.713
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -1288.254507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.668544 (E_RNA)
where:
Base-Base interactions energy: -904.175
where: short stacking energy: -375.136
Base-Backbone interact. energy: -1.145
local terms energy: -386.347703
where:
bonds (distance) C4'-P energy: -56.237
bonds (distance) P-C4' energy: -91.739
flat angles C4'-P-C4' energy: -82.402
flat angles P-C4'-P energy: -62.815
tors. eta vs tors. theta energy: -93.156
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -1204.332553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.332553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.838249 (E_RNA)
where:
Base-Base interactions energy: -856.247
where: short stacking energy: -364.326
Base-Backbone interact. energy: -0.790
local terms energy: -379.801108
where:
bonds (distance) C4'-P energy: -77.072
bonds (distance) P-C4' energy: -77.085
flat angles C4'-P-C4' energy: -85.511
flat angles P-C4'-P energy: -45.704
tors. eta vs tors. theta energy: -94.429
Dist. restrs. and SS energy: 32.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -1123.354936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.354936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.203037 (E_RNA)
where:
Base-Base interactions energy: -780.586
where: short stacking energy: -328.447
Base-Backbone interact. energy: -1.811
local terms energy: -351.805832
where:
bonds (distance) C4'-P energy: -74.283
bonds (distance) P-C4' energy: -51.728
flat angles C4'-P-C4' energy: -84.133
flat angles P-C4'-P energy: -62.108
tors. eta vs tors. theta energy: -79.553
Dist. restrs. and SS energy: 10.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1666.793713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.793713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.518980 (E_RNA)
where:
Base-Base interactions energy: -1175.111
where: short stacking energy: -481.663
Base-Backbone interact. energy: -1.539
local terms energy: -492.869470
where:
bonds (distance) C4'-P energy: -84.732
bonds (distance) P-C4' energy: -94.841
flat angles C4'-P-C4' energy: -104.361
flat angles P-C4'-P energy: -69.760
tors. eta vs tors. theta energy: -139.175
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1650.382298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.382298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.107062 (E_RNA)
where:
Base-Base interactions energy: -1143.241
where: short stacking energy: -513.070
Base-Backbone interact. energy: 0.241
local terms energy: -509.106869
where:
bonds (distance) C4'-P energy: -89.845
bonds (distance) P-C4' energy: -91.580
flat angles C4'-P-C4' energy: -100.556
flat angles P-C4'-P energy: -78.027
tors. eta vs tors. theta energy: -149.100
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1564.331315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.331315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.658800 (E_RNA)
where:
Base-Base interactions energy: -1075.671
where: short stacking energy: -459.089
Base-Backbone interact. energy: 1.791
local terms energy: -492.778705
where:
bonds (distance) C4'-P energy: -97.235
bonds (distance) P-C4' energy: -82.731
flat angles C4'-P-C4' energy: -103.818
flat angles P-C4'-P energy: -79.745
tors. eta vs tors. theta energy: -129.249
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1555.852250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.852250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.772799 (E_RNA)
where:
Base-Base interactions energy: -1092.925
where: short stacking energy: -462.616
Base-Backbone interact. energy: -1.765
local terms energy: -462.082811
where:
bonds (distance) C4'-P energy: -77.826
bonds (distance) P-C4' energy: -79.920
flat angles C4'-P-C4' energy: -94.895
flat angles P-C4'-P energy: -69.237
tors. eta vs tors. theta energy: -140.204
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1458.956208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.956208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.107279 (E_RNA)
where:
Base-Base interactions energy: -1023.812
where: short stacking energy: -433.095
Base-Backbone interact. energy: -1.249
local terms energy: -435.045656
where:
bonds (distance) C4'-P energy: -80.347
bonds (distance) P-C4' energy: -81.125
flat angles C4'-P-C4' energy: -92.583
flat angles P-C4'-P energy: -66.073
tors. eta vs tors. theta energy: -114.919
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1423.795036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.795036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.282695 (E_RNA)
where:
Base-Base interactions energy: -1024.891
where: short stacking energy: -422.615
Base-Backbone interact. energy: 0.196
local terms energy: -400.587842
where:
bonds (distance) C4'-P energy: -72.992
bonds (distance) P-C4' energy: -76.934
flat angles C4'-P-C4' energy: -92.935
flat angles P-C4'-P energy: -45.554
tors. eta vs tors. theta energy: -112.173
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -1391.379233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.379233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.511750 (E_RNA)
where:
Base-Base interactions energy: -964.329
where: short stacking energy: -406.182
Base-Backbone interact. energy: -2.917
local terms energy: -426.265363
where:
bonds (distance) C4'-P energy: -65.819
bonds (distance) P-C4' energy: -94.876
flat angles C4'-P-C4' energy: -86.948
flat angles P-C4'-P energy: -63.286
tors. eta vs tors. theta energy: -115.336
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -1259.496009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.496009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.306864 (E_RNA)
where:
Base-Base interactions energy: -886.150
where: short stacking energy: -382.078
Base-Backbone interact. energy: -0.533
local terms energy: -380.623420
where:
bonds (distance) C4'-P energy: -74.594
bonds (distance) P-C4' energy: -74.068
flat angles C4'-P-C4' energy: -84.171
flat angles P-C4'-P energy: -50.446
tors. eta vs tors. theta energy: -97.345
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -1153.976793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.976793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.594379 (E_RNA)
where:
Base-Base interactions energy: -825.294
where: short stacking energy: -352.953
Base-Backbone interact. energy: -1.597
local terms energy: -351.703077
where:
bonds (distance) C4'-P energy: -72.990
bonds (distance) P-C4' energy: -71.026
flat angles C4'-P-C4' energy: -73.302
flat angles P-C4'-P energy: -48.391
tors. eta vs tors. theta energy: -85.994
Dist. restrs. and SS energy: 24.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -1126.245536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.245536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.176776 (E_RNA)
where:
Base-Base interactions energy: -772.971
where: short stacking energy: -328.220
Base-Backbone interact. energy: -1.135
local terms energy: -361.070379
where:
bonds (distance) C4'-P energy: -82.322
bonds (distance) P-C4' energy: -79.544
flat angles C4'-P-C4' energy: -78.830
flat angles P-C4'-P energy: -47.572
tors. eta vs tors. theta energy: -72.803
Dist. restrs. and SS energy: 8.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1701.086641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.086641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.979545 (E_RNA)
where:
Base-Base interactions energy: -1186.155
where: short stacking energy: -494.866
Base-Backbone interact. energy: -0.390
local terms energy: -516.434410
where:
bonds (distance) C4'-P energy: -93.080
bonds (distance) P-C4' energy: -94.855
flat angles C4'-P-C4' energy: -116.176
flat angles P-C4'-P energy: -67.654
tors. eta vs tors. theta energy: -144.670
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1652.324011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.324011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.095939 (E_RNA)
where:
Base-Base interactions energy: -1153.990
where: short stacking energy: -496.538
Base-Backbone interact. energy: -3.188
local terms energy: -496.917495
where:
bonds (distance) C4'-P energy: -100.347
bonds (distance) P-C4' energy: -80.370
flat angles C4'-P-C4' energy: -103.126
flat angles P-C4'-P energy: -66.185
tors. eta vs tors. theta energy: -146.889
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1593.235102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.235102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.534449 (E_RNA)
where:
Base-Base interactions energy: -1103.144
where: short stacking energy: -481.824
Base-Backbone interact. energy: -1.524
local terms energy: -490.867318
where:
bonds (distance) C4'-P energy: -92.202
bonds (distance) P-C4' energy: -91.410
flat angles C4'-P-C4' energy: -94.292
flat angles P-C4'-P energy: -66.788
tors. eta vs tors. theta energy: -146.175
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1552.963791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.963791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.128814 (E_RNA)
where:
Base-Base interactions energy: -1079.820
where: short stacking energy: -470.235
Base-Backbone interact. energy: -2.928
local terms energy: -472.381472
where:
bonds (distance) C4'-P energy: -95.053
bonds (distance) P-C4' energy: -79.552
flat angles C4'-P-C4' energy: -99.597
flat angles P-C4'-P energy: -63.701
tors. eta vs tors. theta energy: -134.479
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1433.479658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.479658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.964324 (E_RNA)
where:
Base-Base interactions energy: -989.636
where: short stacking energy: -423.677
Base-Backbone interact. energy: -1.767
local terms energy: -443.560749
where:
bonds (distance) C4'-P energy: -83.110
bonds (distance) P-C4' energy: -97.034
flat angles C4'-P-C4' energy: -99.531
flat angles P-C4'-P energy: -47.467
tors. eta vs tors. theta energy: -116.419
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -1428.046372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.046372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.054746 (E_RNA)
where:
Base-Base interactions energy: -988.514
where: short stacking energy: -397.139
Base-Backbone interact. energy: -1.750
local terms energy: -439.790429
where:
bonds (distance) C4'-P energy: -84.816
bonds (distance) P-C4' energy: -75.498
flat angles C4'-P-C4' energy: -92.511
flat angles P-C4'-P energy: -68.562
tors. eta vs tors. theta energy: -118.404
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -1376.821148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.821148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.575240 (E_RNA)
where:
Base-Base interactions energy: -959.061
where: short stacking energy: -406.626
Base-Backbone interact. energy: -1.386
local terms energy: -418.128713
where:
bonds (distance) C4'-P energy: -81.218
bonds (distance) P-C4' energy: -79.380
flat angles C4'-P-C4' energy: -98.777
flat angles P-C4'-P energy: -51.112
tors. eta vs tors. theta energy: -107.642
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -1299.119792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.119792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.220788 (E_RNA)
where:
Base-Base interactions energy: -915.660
where: short stacking energy: -391.980
Base-Backbone interact. energy: -1.622
local terms energy: -385.938739
where:
bonds (distance) C4'-P energy: -66.752
bonds (distance) P-C4' energy: -71.092
flat angles C4'-P-C4' energy: -90.268
flat angles P-C4'-P energy: -59.990
tors. eta vs tors. theta energy: -97.837
Dist. restrs. and SS energy: 4.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -1117.807646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.807646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.064521 (E_RNA)
where:
Base-Base interactions energy: -794.102
where: short stacking energy: -326.167
Base-Backbone interact. energy: 1.196
local terms energy: -353.157829
where:
bonds (distance) C4'-P energy: -76.202
bonds (distance) P-C4' energy: -77.453
flat angles C4'-P-C4' energy: -75.007
flat angles P-C4'-P energy: -57.228
tors. eta vs tors. theta energy: -67.267
Dist. restrs. and SS energy: 28.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -1122.352656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.352656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.801040 (E_RNA)
where:
Base-Base interactions energy: -757.943
where: short stacking energy: -314.094
Base-Backbone interact. energy: -1.761
local terms energy: -382.096835
where:
bonds (distance) C4'-P energy: -79.401
bonds (distance) P-C4' energy: -73.930
flat angles C4'-P-C4' energy: -99.603
flat angles P-C4'-P energy: -42.405
tors. eta vs tors. theta energy: -86.758
Dist. restrs. and SS energy: 19.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1700.742541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.742541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.513893 (E_RNA)
where:
Base-Base interactions energy: -1206.561
where: short stacking energy: -495.474
Base-Backbone interact. energy: -0.508
local terms energy: -495.444729
where:
bonds (distance) C4'-P energy: -80.854
bonds (distance) P-C4' energy: -95.228
flat angles C4'-P-C4' energy: -105.309
flat angles P-C4'-P energy: -72.141
tors. eta vs tors. theta energy: -141.913
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1653.768283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.768283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.108912 (E_RNA)
where:
Base-Base interactions energy: -1162.078
where: short stacking energy: -507.055
Base-Backbone interact. energy: -1.214
local terms energy: -491.816500
where:
bonds (distance) C4'-P energy: -83.941
bonds (distance) P-C4' energy: -80.702
flat angles C4'-P-C4' energy: -105.923
flat angles P-C4'-P energy: -74.350
tors. eta vs tors. theta energy: -146.900
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1567.825986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.825986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.408827 (E_RNA)
where:
Base-Base interactions energy: -1093.156
where: short stacking energy: -483.712
Base-Backbone interact. energy: -1.526
local terms energy: -474.727583
where:
bonds (distance) C4'-P energy: -87.227
bonds (distance) P-C4' energy: -85.404
flat angles C4'-P-C4' energy: -94.393
flat angles P-C4'-P energy: -65.753
tors. eta vs tors. theta energy: -141.950
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1541.391232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.391232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.021317 (E_RNA)
where:
Base-Base interactions energy: -1061.277
where: short stacking energy: -438.939
Base-Backbone interact. energy: -3.125
local terms energy: -479.619590
where:
bonds (distance) C4'-P energy: -91.152
bonds (distance) P-C4' energy: -91.462
flat angles C4'-P-C4' energy: -96.289
flat angles P-C4'-P energy: -70.258
tors. eta vs tors. theta energy: -130.459
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1454.647710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.647710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.691340 (E_RNA)
where:
Base-Base interactions energy: -1037.750
where: short stacking energy: -427.531
Base-Backbone interact. energy: 3.499
local terms energy: -422.440609
where:
bonds (distance) C4'-P energy: -82.848
bonds (distance) P-C4' energy: -75.287
flat angles C4'-P-C4' energy: -84.935
flat angles P-C4'-P energy: -57.131
tors. eta vs tors. theta energy: -122.240
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1451.983133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.983133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.413789 (E_RNA)
where:
Base-Base interactions energy: -1019.012
where: short stacking energy: -433.698
Base-Backbone interact. energy: -2.277
local terms energy: -432.124763
where:
bonds (distance) C4'-P energy: -72.002
bonds (distance) P-C4' energy: -83.757
flat angles C4'-P-C4' energy: -99.913
flat angles P-C4'-P energy: -59.312
tors. eta vs tors. theta energy: -117.141
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -1363.843063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.843063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.216310 (E_RNA)
where:
Base-Base interactions energy: -971.074
where: short stacking energy: -408.404
Base-Backbone interact. energy: 2.230
local terms energy: -396.371967
where:
bonds (distance) C4'-P energy: -59.688
bonds (distance) P-C4' energy: -86.426
flat angles C4'-P-C4' energy: -93.541
flat angles P-C4'-P energy: -45.821
tors. eta vs tors. theta energy: -110.895
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -1333.231027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.231027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.136421 (E_RNA)
where:
Base-Base interactions energy: -945.162
where: short stacking energy: -399.304
Base-Backbone interact. energy: -0.763
local terms energy: -392.210740
where:
bonds (distance) C4'-P energy: -77.688
bonds (distance) P-C4' energy: -66.949
flat angles C4'-P-C4' energy: -89.267
flat angles P-C4'-P energy: -44.200
tors. eta vs tors. theta energy: -114.107
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -1134.119042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.119042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.663121 (E_RNA)
where:
Base-Base interactions energy: -830.080
where: short stacking energy: -352.305
Base-Backbone interact. energy: 7.301
local terms energy: -331.884346
where:
bonds (distance) C4'-P energy: -71.133
bonds (distance) P-C4' energy: -58.619
flat angles C4'-P-C4' energy: -79.060
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -78.448
Dist. restrs. and SS energy: 20.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -1122.206480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.106209 (E_RNA)
where:
Base-Base interactions energy: -755.427
where: short stacking energy: -316.616
Base-Backbone interact. energy: -3.978
local terms energy: -370.701067
where:
bonds (distance) C4'-P energy: -84.873
bonds (distance) P-C4' energy: -72.013
flat angles C4'-P-C4' energy: -86.331
flat angles P-C4'-P energy: -44.959
tors. eta vs tors. theta energy: -82.525
Dist. restrs. and SS energy: 7.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1698.025738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.025738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.086503 (E_RNA)
where:
Base-Base interactions energy: -1206.967
where: short stacking energy: -508.495
Base-Backbone interact. energy: -2.698
local terms energy: -490.421971
where:
bonds (distance) C4'-P energy: -75.208
bonds (distance) P-C4' energy: -92.589
flat angles C4'-P-C4' energy: -111.281
flat angles P-C4'-P energy: -66.436
tors. eta vs tors. theta energy: -144.907
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1664.507756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.353838 (E_RNA)
where:
Base-Base interactions energy: -1181.361
where: short stacking energy: -515.664
Base-Backbone interact. energy: -1.041
local terms energy: -483.951438
where:
bonds (distance) C4'-P energy: -84.448
bonds (distance) P-C4' energy: -90.554
flat angles C4'-P-C4' energy: -105.585
flat angles P-C4'-P energy: -64.368
tors. eta vs tors. theta energy: -138.997
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1592.536391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.115738 (E_RNA)
where:
Base-Base interactions energy: -1133.533
where: short stacking energy: -480.926
Base-Backbone interact. energy: 3.755
local terms energy: -464.338127
where:
bonds (distance) C4'-P energy: -75.702
bonds (distance) P-C4' energy: -89.049
flat angles C4'-P-C4' energy: -100.151
flat angles P-C4'-P energy: -55.246
tors. eta vs tors. theta energy: -144.189
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1513.849334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.849334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.590703 (E_RNA)
where:
Base-Base interactions energy: -1048.197
where: short stacking energy: -438.917
Base-Backbone interact. energy: -1.667
local terms energy: -465.726352
where:
bonds (distance) C4'-P energy: -86.477
bonds (distance) P-C4' energy: -95.747
flat angles C4'-P-C4' energy: -95.713
flat angles P-C4'-P energy: -60.855
tors. eta vs tors. theta energy: -126.935
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1447.685431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.685431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.761038 (E_RNA)
where:
Base-Base interactions energy: -1042.664
where: short stacking energy: -432.242
Base-Backbone interact. energy: -2.409
local terms energy: -403.687433
where:
bonds (distance) C4'-P energy: -75.014
bonds (distance) P-C4' energy: -61.151
flat angles C4'-P-C4' energy: -91.751
flat angles P-C4'-P energy: -51.479
tors. eta vs tors. theta energy: -124.292
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1429.734943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.734943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.134580 (E_RNA)
where:
Base-Base interactions energy: -994.605
where: short stacking energy: -411.426
Base-Backbone interact. energy: -0.502
local terms energy: -436.028230
where:
bonds (distance) C4'-P energy: -82.619
bonds (distance) P-C4' energy: -75.601
flat angles C4'-P-C4' energy: -100.523
flat angles P-C4'-P energy: -70.670
tors. eta vs tors. theta energy: -106.616
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1393.271251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.271251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.907259 (E_RNA)
where:
Base-Base interactions energy: -973.380
where: short stacking energy: -422.035
Base-Backbone interact. energy: -2.151
local terms energy: -421.376241
where:
bonds (distance) C4'-P energy: -72.949
bonds (distance) P-C4' energy: -69.212
flat angles C4'-P-C4' energy: -103.806
flat angles P-C4'-P energy: -57.600
tors. eta vs tors. theta energy: -117.810
Dist. restrs. and SS energy: 3.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -1294.374792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.374792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.149152 (E_RNA)
where:
Base-Base interactions energy: -912.011
where: short stacking energy: -397.642
Base-Backbone interact. energy: -2.584
local terms energy: -386.553750
where:
bonds (distance) C4'-P energy: -62.813
bonds (distance) P-C4' energy: -88.521
flat angles C4'-P-C4' energy: -72.346
flat angles P-C4'-P energy: -63.964
tors. eta vs tors. theta energy: -98.910
Dist. restrs. and SS energy: 6.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -1164.464215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.464215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.021274 (E_RNA)
where:
Base-Base interactions energy: -827.483
where: short stacking energy: -358.090
Base-Backbone interact. energy: -3.128
local terms energy: -351.409858
where:
bonds (distance) C4'-P energy: -72.235
bonds (distance) P-C4' energy: -74.318
flat angles C4'-P-C4' energy: -76.246
flat angles P-C4'-P energy: -48.663
tors. eta vs tors. theta energy: -79.948
Dist. restrs. and SS energy: 17.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -1119.464965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.443805 (E_RNA)
where:
Base-Base interactions energy: -774.930
where: short stacking energy: -324.457
Base-Backbone interact. energy: 0.429
local terms energy: -355.942869
where:
bonds (distance) C4'-P energy: -74.222
bonds (distance) P-C4' energy: -62.641
flat angles C4'-P-C4' energy: -75.852
flat angles P-C4'-P energy: -56.168
tors. eta vs tors. theta energy: -87.061
Dist. restrs. and SS energy: 10.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1707.148555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.148555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.414546 (E_RNA)
where:
Base-Base interactions energy: -1201.826
where: short stacking energy: -490.503
Base-Backbone interact. energy: -1.541
local terms energy: -505.048298
where:
bonds (distance) C4'-P energy: -85.698
bonds (distance) P-C4' energy: -91.137
flat angles C4'-P-C4' energy: -106.743
flat angles P-C4'-P energy: -76.706
tors. eta vs tors. theta energy: -144.765
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1675.211555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.211555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.221017 (E_RNA)
where:
Base-Base interactions energy: -1182.364
where: short stacking energy: -497.090
Base-Backbone interact. energy: -0.936
local terms energy: -494.921234
where:
bonds (distance) C4'-P energy: -89.938
bonds (distance) P-C4' energy: -85.932
flat angles C4'-P-C4' energy: -103.676
flat angles P-C4'-P energy: -70.207
tors. eta vs tors. theta energy: -145.169
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1617.623704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.623704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.495669 (E_RNA)
where:
Base-Base interactions energy: -1112.120
where: short stacking energy: -480.901
Base-Backbone interact. energy: -1.490
local terms energy: -505.886440
where:
bonds (distance) C4'-P energy: -77.996
bonds (distance) P-C4' energy: -106.186
flat angles C4'-P-C4' energy: -100.130
flat angles P-C4'-P energy: -70.384
tors. eta vs tors. theta energy: -151.190
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1545.818136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.818136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.169036 (E_RNA)
where:
Base-Base interactions energy: -1086.921
where: short stacking energy: -467.873
Base-Backbone interact. energy: 2.681
local terms energy: -462.929076
where:
bonds (distance) C4'-P energy: -78.868
bonds (distance) P-C4' energy: -90.592
flat angles C4'-P-C4' energy: -98.762
flat angles P-C4'-P energy: -67.284
tors. eta vs tors. theta energy: -127.424
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1490.046461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.046461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.387447 (E_RNA)
where:
Base-Base interactions energy: -1031.933
where: short stacking energy: -433.375
Base-Backbone interact. energy: -0.165
local terms energy: -460.289242
where:
bonds (distance) C4'-P energy: -87.426
bonds (distance) P-C4' energy: -82.229
flat angles C4'-P-C4' energy: -102.123
flat angles P-C4'-P energy: -57.883
tors. eta vs tors. theta energy: -130.629
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1403.535371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.535371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.248949 (E_RNA)
where:
Base-Base interactions energy: -982.792
where: short stacking energy: -408.238
Base-Backbone interact. energy: -1.603
local terms energy: -421.854031
where:
bonds (distance) C4'-P energy: -70.762
bonds (distance) P-C4' energy: -92.437
flat angles C4'-P-C4' energy: -90.919
flat angles P-C4'-P energy: -53.563
tors. eta vs tors. theta energy: -114.173
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -1373.834256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.834256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.545044 (E_RNA)
where:
Base-Base interactions energy: -970.728
where: short stacking energy: -405.291
Base-Backbone interact. energy: 1.453
local terms energy: -407.269887
where:
bonds (distance) C4'-P energy: -74.493
bonds (distance) P-C4' energy: -84.670
flat angles C4'-P-C4' energy: -91.149
flat angles P-C4'-P energy: -52.918
tors. eta vs tors. theta energy: -104.039
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -1274.999932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.999932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.305239 (E_RNA)
where:
Base-Base interactions energy: -884.574
where: short stacking energy: -359.390
Base-Backbone interact. energy: -1.105
local terms energy: -394.626055
where:
bonds (distance) C4'-P energy: -76.357
bonds (distance) P-C4' energy: -76.327
flat angles C4'-P-C4' energy: -90.472
flat angles P-C4'-P energy: -48.449
tors. eta vs tors. theta energy: -103.022
Dist. restrs. and SS energy: 5.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -1234.118184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.118184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.003591 (E_RNA)
where:
Base-Base interactions energy: -889.558
where: short stacking energy: -376.159
Base-Backbone interact. energy: 1.127
local terms energy: -361.572501
where:
bonds (distance) C4'-P energy: -60.902
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -73.666
flat angles P-C4'-P energy: -55.470
tors. eta vs tors. theta energy: -102.860
Dist. restrs. and SS energy: 15.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -1109.017848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.017848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.609420 (E_RNA)
where:
Base-Base interactions energy: -772.261
where: short stacking energy: -321.940
Base-Backbone interact. energy: -0.955
local terms energy: -346.393125
where:
bonds (distance) C4'-P energy: -74.369
bonds (distance) P-C4' energy: -81.456
flat angles C4'-P-C4' energy: -76.288
flat angles P-C4'-P energy: -43.234
tors. eta vs tors. theta energy: -71.046
Dist. restrs. and SS energy: 10.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1728.217519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.217519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.271156 (E_RNA)
where:
Base-Base interactions energy: -1208.938
where: short stacking energy: -523.329
Base-Backbone interact. energy: -1.468
local terms energy: -519.864534
where:
bonds (distance) C4'-P energy: -91.819
bonds (distance) P-C4' energy: -91.630
flat angles C4'-P-C4' energy: -110.342
flat angles P-C4'-P energy: -78.347
tors. eta vs tors. theta energy: -147.726
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1652.283748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.283748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.663989 (E_RNA)
where:
Base-Base interactions energy: -1186.960
where: short stacking energy: -501.196
Base-Backbone interact. energy: -0.219
local terms energy: -466.485445
where:
bonds (distance) C4'-P energy: -63.765
bonds (distance) P-C4' energy: -81.675
flat angles C4'-P-C4' energy: -107.860
flat angles P-C4'-P energy: -73.042
tors. eta vs tors. theta energy: -140.145
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1618.569622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.569622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.631983 (E_RNA)
where:
Base-Base interactions energy: -1142.011
where: short stacking energy: -475.944
Base-Backbone interact. energy: -0.667
local terms energy: -478.953540
where:
bonds (distance) C4'-P energy: -84.127
bonds (distance) P-C4' energy: -87.467
flat angles C4'-P-C4' energy: -100.440
flat angles P-C4'-P energy: -60.500
tors. eta vs tors. theta energy: -146.420
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1547.620266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.620266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.710921 (E_RNA)
where:
Base-Base interactions energy: -1088.870
where: short stacking energy: -451.750
Base-Backbone interact. energy: -2.084
local terms energy: -457.756078
where:
bonds (distance) C4'-P energy: -78.163
bonds (distance) P-C4' energy: -93.057
flat angles C4'-P-C4' energy: -85.817
flat angles P-C4'-P energy: -65.909
tors. eta vs tors. theta energy: -134.810
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1490.542529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.542529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.487665 (E_RNA)
where:
Base-Base interactions energy: -1044.565
where: short stacking energy: -434.539
Base-Backbone interact. energy: -0.878
local terms energy: -447.044487
where:
bonds (distance) C4'-P energy: -86.150
bonds (distance) P-C4' energy: -86.365
flat angles C4'-P-C4' energy: -92.384
flat angles P-C4'-P energy: -60.802
tors. eta vs tors. theta energy: -121.344
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1413.241594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.241594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.803309 (E_RNA)
where:
Base-Base interactions energy: -982.419
where: short stacking energy: -417.279
Base-Backbone interact. energy: -0.131
local terms energy: -432.253495
where:
bonds (distance) C4'-P energy: -85.191
bonds (distance) P-C4' energy: -84.875
flat angles C4'-P-C4' energy: -91.350
flat angles P-C4'-P energy: -66.047
tors. eta vs tors. theta energy: -104.791
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1357.634637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.634637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.639279 (E_RNA)
where:
Base-Base interactions energy: -935.206
where: short stacking energy: -394.638
Base-Backbone interact. energy: -2.014
local terms energy: -423.419257
where:
bonds (distance) C4'-P energy: -83.223
bonds (distance) P-C4' energy: -85.794
flat angles C4'-P-C4' energy: -83.050
flat angles P-C4'-P energy: -55.846
tors. eta vs tors. theta energy: -115.507
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -1301.883887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.883887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.594277 (E_RNA)
where:
Base-Base interactions energy: -914.046
where: short stacking energy: -379.589
Base-Backbone interact. energy: -1.530
local terms energy: -393.018787
where:
bonds (distance) C4'-P energy: -63.391
bonds (distance) P-C4' energy: -83.634
flat angles C4'-P-C4' energy: -95.898
flat angles P-C4'-P energy: -50.820
tors. eta vs tors. theta energy: -99.276
Dist. restrs. and SS energy: 6.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -1177.918813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.918813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.546162 (E_RNA)
where:
Base-Base interactions energy: -871.058
where: short stacking energy: -361.734
Base-Backbone interact. energy: -1.820
local terms energy: -323.667725
where:
bonds (distance) C4'-P energy: -66.607
bonds (distance) P-C4' energy: -58.097
flat angles C4'-P-C4' energy: -70.326
flat angles P-C4'-P energy: -33.533
tors. eta vs tors. theta energy: -95.105
Dist. restrs. and SS energy: 18.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -1109.394254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.394254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.503010 (E_RNA)
where:
Base-Base interactions energy: -754.624
where: short stacking energy: -313.122
Base-Backbone interact. energy: -0.839
local terms energy: -362.040229
where:
bonds (distance) C4'-P energy: -78.540
bonds (distance) P-C4' energy: -69.325
flat angles C4'-P-C4' energy: -81.132
flat angles P-C4'-P energy: -56.389
tors. eta vs tors. theta energy: -76.656
Dist. restrs. and SS energy: 8.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1676.481486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.481486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.910766 (E_RNA)
where:
Base-Base interactions energy: -1172.837
where: short stacking energy: -497.800
Base-Backbone interact. energy: -3.480
local terms energy: -501.593805
where:
bonds (distance) C4'-P energy: -92.530
bonds (distance) P-C4' energy: -92.713
flat angles C4'-P-C4' energy: -104.880
flat angles P-C4'-P energy: -67.114
tors. eta vs tors. theta energy: -144.356
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1658.681795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.681795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.643422 (E_RNA)
where:
Base-Base interactions energy: -1148.851
where: short stacking energy: -495.990
Base-Backbone interact. energy: -1.861
local terms energy: -510.931700
where:
bonds (distance) C4'-P energy: -86.681
bonds (distance) P-C4' energy: -87.781
flat angles C4'-P-C4' energy: -107.766
flat angles P-C4'-P energy: -79.900
tors. eta vs tors. theta energy: -148.803
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1586.117573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.117573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.824379 (E_RNA)
where:
Base-Base interactions energy: -1107.770
where: short stacking energy: -485.219
Base-Backbone interact. energy: -1.390
local terms energy: -478.664428
where:
bonds (distance) C4'-P energy: -86.602
bonds (distance) P-C4' energy: -86.353
flat angles C4'-P-C4' energy: -91.160
flat angles P-C4'-P energy: -71.224
tors. eta vs tors. theta energy: -143.325
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1527.784027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.784027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.995661 (E_RNA)
where:
Base-Base interactions energy: -1035.210
where: short stacking energy: -430.309
Base-Backbone interact. energy: -2.605
local terms energy: -492.181164
where:
bonds (distance) C4'-P energy: -92.620
bonds (distance) P-C4' energy: -95.022
flat angles C4'-P-C4' energy: -96.619
flat angles P-C4'-P energy: -79.941
tors. eta vs tors. theta energy: -127.979
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1496.528262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.528262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.338625 (E_RNA)
where:
Base-Base interactions energy: -1055.777
where: short stacking energy: -456.212
Base-Backbone interact. energy: -2.391
local terms energy: -440.170869
where:
bonds (distance) C4'-P energy: -76.963
bonds (distance) P-C4' energy: -87.296
flat angles C4'-P-C4' energy: -89.291
flat angles P-C4'-P energy: -57.670
tors. eta vs tors. theta energy: -128.951
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1405.500037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.500037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.810896 (E_RNA)
where:
Base-Base interactions energy: -981.201
where: short stacking energy: -421.365
Base-Backbone interact. energy: -0.695
local terms energy: -426.914551
where:
bonds (distance) C4'-P energy: -82.532
bonds (distance) P-C4' energy: -65.460
flat angles C4'-P-C4' energy: -92.415
flat angles P-C4'-P energy: -66.642
tors. eta vs tors. theta energy: -119.865
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -1375.748312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.748312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.576660 (E_RNA)
where:
Base-Base interactions energy: -983.968
where: short stacking energy: -417.229
Base-Backbone interact. energy: -0.523
local terms energy: -394.085705
where:
bonds (distance) C4'-P energy: -75.503
bonds (distance) P-C4' energy: -69.783
flat angles C4'-P-C4' energy: -90.821
flat angles P-C4'-P energy: -51.123
tors. eta vs tors. theta energy: -106.856
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -1309.975342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.687393 (E_RNA)
where:
Base-Base interactions energy: -930.050
where: short stacking energy: -385.806
Base-Backbone interact. energy: -0.834
local terms energy: -384.802760
where:
bonds (distance) C4'-P energy: -73.484
bonds (distance) P-C4' energy: -84.844
flat angles C4'-P-C4' energy: -82.580
flat angles P-C4'-P energy: -41.997
tors. eta vs tors. theta energy: -101.897
Dist. restrs. and SS energy: 5.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -1190.685274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.685274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.037538 (E_RNA)
where:
Base-Base interactions energy: -851.345
where: short stacking energy: -353.607
Base-Backbone interact. energy: -2.296
local terms energy: -362.396629
where:
bonds (distance) C4'-P energy: -77.520
bonds (distance) P-C4' energy: -66.413
flat angles C4'-P-C4' energy: -79.426
flat angles P-C4'-P energy: -48.657
tors. eta vs tors. theta energy: -90.381
Dist. restrs. and SS energy: 25.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -1106.406676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.406676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.158970 (E_RNA)
where:
Base-Base interactions energy: -765.624
where: short stacking energy: -316.732
Base-Backbone interact. energy: -3.718
local terms energy: -350.816866
where:
bonds (distance) C4'-P energy: -66.510
bonds (distance) P-C4' energy: -90.325
flat angles C4'-P-C4' energy: -78.584
flat angles P-C4'-P energy: -41.420
tors. eta vs tors. theta energy: -73.979
Dist. restrs. and SS energy: 13.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1694.940913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.940913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.829514 (E_RNA)
where:
Base-Base interactions energy: -1173.638
where: short stacking energy: -503.953
Base-Backbone interact. energy: -2.962
local terms energy: -520.229162
where:
bonds (distance) C4'-P energy: -89.275
bonds (distance) P-C4' energy: -95.213
flat angles C4'-P-C4' energy: -108.007
flat angles P-C4'-P energy: -75.280
tors. eta vs tors. theta energy: -152.454
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1645.466999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.466999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.775536 (E_RNA)
where:
Base-Base interactions energy: -1146.922
where: short stacking energy: -496.790
Base-Backbone interact. energy: -3.752
local terms energy: -496.101752
where:
bonds (distance) C4'-P energy: -73.691
bonds (distance) P-C4' energy: -98.186
flat angles C4'-P-C4' energy: -102.295
flat angles P-C4'-P energy: -74.912
tors. eta vs tors. theta energy: -147.018
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1575.371691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.371691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.994058 (E_RNA)
where:
Base-Base interactions energy: -1119.990
where: short stacking energy: -497.380
Base-Backbone interact. energy: -1.283
local terms energy: -456.720404
where:
bonds (distance) C4'-P energy: -74.361
bonds (distance) P-C4' energy: -84.384
flat angles C4'-P-C4' energy: -102.614
flat angles P-C4'-P energy: -51.281
tors. eta vs tors. theta energy: -144.081
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1549.565849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.565849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.675957 (E_RNA)
where:
Base-Base interactions energy: -1076.615
where: short stacking energy: -445.596
Base-Backbone interact. energy: -2.761
local terms energy: -473.299853
where:
bonds (distance) C4'-P energy: -87.653
bonds (distance) P-C4' energy: -96.902
flat angles C4'-P-C4' energy: -97.496
flat angles P-C4'-P energy: -64.043
tors. eta vs tors. theta energy: -127.206
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1464.120426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.688576 (E_RNA)
where:
Base-Base interactions energy: -996.271
where: short stacking energy: -438.670
Base-Backbone interact. energy: -2.762
local terms energy: -466.656037
where:
bonds (distance) C4'-P energy: -84.105
bonds (distance) P-C4' energy: -89.147
flat angles C4'-P-C4' energy: -95.364
flat angles P-C4'-P energy: -68.924
tors. eta vs tors. theta energy: -129.116
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1435.904353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.904353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.723798 (E_RNA)
where:
Base-Base interactions energy: -1005.429
where: short stacking energy: -426.885
Base-Backbone interact. energy: -2.094
local terms energy: -430.200927
where:
bonds (distance) C4'-P energy: -80.862
bonds (distance) P-C4' energy: -79.861
flat angles C4'-P-C4' energy: -88.205
flat angles P-C4'-P energy: -65.146
tors. eta vs tors. theta energy: -116.127
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1369.091248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.091248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.017072 (E_RNA)
where:
Base-Base interactions energy: -946.211
where: short stacking energy: -410.364
Base-Backbone interact. energy: -1.706
local terms energy: -425.099566
where:
bonds (distance) C4'-P energy: -72.930
bonds (distance) P-C4' energy: -84.148
flat angles C4'-P-C4' energy: -91.672
flat angles P-C4'-P energy: -62.417
tors. eta vs tors. theta energy: -113.933
Dist. restrs. and SS energy: 3.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -1349.741035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.741035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.550351 (E_RNA)
where:
Base-Base interactions energy: -937.338
where: short stacking energy: -369.101
Base-Backbone interact. energy: -2.225
local terms energy: -417.987723
where:
bonds (distance) C4'-P energy: -81.879
bonds (distance) P-C4' energy: -86.789
flat angles C4'-P-C4' energy: -85.659
flat angles P-C4'-P energy: -57.337
tors. eta vs tors. theta energy: -106.323
Dist. restrs. and SS energy: 7.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -1259.229609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.229609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.148359 (E_RNA)
where:
Base-Base interactions energy: -894.140
where: short stacking energy: -376.047
Base-Backbone interact. energy: 2.101
local terms energy: -389.109607
where:
bonds (distance) C4'-P energy: -77.131
bonds (distance) P-C4' energy: -83.208
flat angles C4'-P-C4' energy: -90.914
flat angles P-C4'-P energy: -46.830
tors. eta vs tors. theta energy: -91.027
Dist. restrs. and SS energy: 21.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -1109.258833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.258833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.553452 (E_RNA)
where:
Base-Base interactions energy: -795.853
where: short stacking energy: -351.102
Base-Backbone interact. energy: 1.646
local terms energy: -325.346923
where:
bonds (distance) C4'-P energy: -61.839
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -80.116
flat angles P-C4'-P energy: -41.417
tors. eta vs tors. theta energy: -80.593
Dist. restrs. and SS energy: 10.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1689.092910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.092910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.825872 (E_RNA)
where:
Base-Base interactions energy: -1181.211
where: short stacking energy: -493.762
Base-Backbone interact. energy: 0.791
local terms energy: -510.405262
where:
bonds (distance) C4'-P energy: -99.890
bonds (distance) P-C4' energy: -93.703
flat angles C4'-P-C4' energy: -102.079
flat angles P-C4'-P energy: -66.923
tors. eta vs tors. theta energy: -147.810
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1652.328793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.762078 (E_RNA)
where:
Base-Base interactions energy: -1162.260
where: short stacking energy: -476.312
Base-Backbone interact. energy: -1.544
local terms energy: -489.958581
where:
bonds (distance) C4'-P energy: -75.081
bonds (distance) P-C4' energy: -92.309
flat angles C4'-P-C4' energy: -98.204
flat angles P-C4'-P energy: -81.234
tors. eta vs tors. theta energy: -143.131
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1589.587155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.587155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.004378 (E_RNA)
where:
Base-Base interactions energy: -1103.783
where: short stacking energy: -464.166
Base-Backbone interact. energy: -1.920
local terms energy: -485.301426
where:
bonds (distance) C4'-P energy: -87.121
bonds (distance) P-C4' energy: -88.968
flat angles C4'-P-C4' energy: -100.783
flat angles P-C4'-P energy: -67.536
tors. eta vs tors. theta energy: -140.893
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1530.159196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.159196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.299480 (E_RNA)
where:
Base-Base interactions energy: -1056.116
where: short stacking energy: -457.287
Base-Backbone interact. energy: -1.200
local terms energy: -475.983915
where:
bonds (distance) C4'-P energy: -76.346
bonds (distance) P-C4' energy: -82.361
flat angles C4'-P-C4' energy: -107.827
flat angles P-C4'-P energy: -69.777
tors. eta vs tors. theta energy: -139.674
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1497.747143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.747143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.124861 (E_RNA)
where:
Base-Base interactions energy: -1071.227
where: short stacking energy: -454.297
Base-Backbone interact. energy: -0.688
local terms energy: -428.209835
where:
bonds (distance) C4'-P energy: -68.086
bonds (distance) P-C4' energy: -79.007
flat angles C4'-P-C4' energy: -86.488
flat angles P-C4'-P energy: -63.972
tors. eta vs tors. theta energy: -130.656
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1411.180377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.180377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.791957 (E_RNA)
where:
Base-Base interactions energy: -981.505
where: short stacking energy: -415.426
Base-Backbone interact. energy: 1.404
local terms energy: -433.691284
where:
bonds (distance) C4'-P energy: -81.238
bonds (distance) P-C4' energy: -80.583
flat angles C4'-P-C4' energy: -94.678
flat angles P-C4'-P energy: -55.984
tors. eta vs tors. theta energy: -121.208
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -1424.335615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.335615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.815341 (E_RNA)
where:
Base-Base interactions energy: -995.992
where: short stacking energy: -421.277
Base-Backbone interact. energy: -2.978
local terms energy: -427.844921
where:
bonds (distance) C4'-P energy: -77.288
bonds (distance) P-C4' energy: -78.935
flat angles C4'-P-C4' energy: -96.934
flat angles P-C4'-P energy: -53.361
tors. eta vs tors. theta energy: -121.327
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -1322.926335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.926335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.471905 (E_RNA)
where:
Base-Base interactions energy: -912.729
where: short stacking energy: -372.890
Base-Backbone interact. energy: -1.111
local terms energy: -412.632647
where:
bonds (distance) C4'-P energy: -86.977
bonds (distance) P-C4' energy: -80.792
flat angles C4'-P-C4' energy: -83.383
flat angles P-C4'-P energy: -55.234
tors. eta vs tors. theta energy: -106.247
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -1224.346735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.346735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.077116 (E_RNA)
where:
Base-Base interactions energy: -864.009
where: short stacking energy: -346.176
Base-Backbone interact. energy: 3.254
local terms energy: -378.322230
where:
bonds (distance) C4'-P energy: -74.629
bonds (distance) P-C4' energy: -73.108
flat angles C4'-P-C4' energy: -85.083
flat angles P-C4'-P energy: -58.917
tors. eta vs tors. theta energy: -86.585
Dist. restrs. and SS energy: 14.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -1149.758608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.758608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.849006 (E_RNA)
where:
Base-Base interactions energy: -767.395
where: short stacking energy: -319.659
Base-Backbone interact. energy: -1.801
local terms energy: -394.652773
where:
bonds (distance) C4'-P energy: -74.809
bonds (distance) P-C4' energy: -75.237
flat angles C4'-P-C4' energy: -91.901
flat angles P-C4'-P energy: -56.102
tors. eta vs tors. theta energy: -96.604
Dist. restrs. and SS energy: 14.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1690.666686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.666686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.467201 (E_RNA)
where:
Base-Base interactions energy: -1183.678
where: short stacking energy: -506.247
Base-Backbone interact. energy: -4.611
local terms energy: -504.177644
where:
bonds (distance) C4'-P energy: -79.233
bonds (distance) P-C4' energy: -98.266
flat angles C4'-P-C4' energy: -108.889
flat angles P-C4'-P energy: -74.106
tors. eta vs tors. theta energy: -143.683
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1634.827001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.827001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.921777 (E_RNA)
where:
Base-Base interactions energy: -1141.025
where: short stacking energy: -475.034
Base-Backbone interact. energy: -1.876
local terms energy: -493.020627
where:
bonds (distance) C4'-P energy: -88.356
bonds (distance) P-C4' energy: -96.331
flat angles C4'-P-C4' energy: -105.411
flat angles P-C4'-P energy: -61.447
tors. eta vs tors. theta energy: -141.475
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1593.791226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.791226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.417335 (E_RNA)
where:
Base-Base interactions energy: -1100.556
where: short stacking energy: -481.797
Base-Backbone interact. energy: -2.257
local terms energy: -492.603753
where:
bonds (distance) C4'-P energy: -90.889
bonds (distance) P-C4' energy: -83.216
flat angles C4'-P-C4' energy: -100.234
flat angles P-C4'-P energy: -67.830
tors. eta vs tors. theta energy: -150.435
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1542.504547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.564724 (E_RNA)
where:
Base-Base interactions energy: -1092.794
where: short stacking energy: -462.429
Base-Backbone interact. energy: -2.116
local terms energy: -449.654665
where:
bonds (distance) C4'-P energy: -69.083
bonds (distance) P-C4' energy: -82.586
flat angles C4'-P-C4' energy: -104.296
flat angles P-C4'-P energy: -56.201
tors. eta vs tors. theta energy: -137.489
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1475.303959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.303959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.939766 (E_RNA)
where:
Base-Base interactions energy: -1047.252
where: short stacking energy: -447.686
Base-Backbone interact. energy: -2.998
local terms energy: -426.689858
where:
bonds (distance) C4'-P energy: -68.515
bonds (distance) P-C4' energy: -83.350
flat angles C4'-P-C4' energy: -80.430
flat angles P-C4'-P energy: -63.615
tors. eta vs tors. theta energy: -130.780
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1457.172361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.172361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.370784 (E_RNA)
where:
Base-Base interactions energy: -1028.546
where: short stacking energy: -413.013
Base-Backbone interact. energy: -1.342
local terms energy: -429.483579
where:
bonds (distance) C4'-P energy: -75.611
bonds (distance) P-C4' energy: -93.987
flat angles C4'-P-C4' energy: -90.453
flat angles P-C4'-P energy: -59.695
tors. eta vs tors. theta energy: -109.738
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -1391.018126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.018126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.187435 (E_RNA)
where:
Base-Base interactions energy: -981.096
where: short stacking energy: -410.869
Base-Backbone interact. energy: -0.335
local terms energy: -411.756223
where:
bonds (distance) C4'-P energy: -76.510
bonds (distance) P-C4' energy: -71.933
flat angles C4'-P-C4' energy: -85.877
flat angles P-C4'-P energy: -55.394
tors. eta vs tors. theta energy: -122.042
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -1358.952509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.894540 (E_RNA)
where:
Base-Base interactions energy: -955.695
where: short stacking energy: -404.812
Base-Backbone interact. energy: 1.493
local terms energy: -406.692875
where:
bonds (distance) C4'-P energy: -79.687
bonds (distance) P-C4' energy: -75.032
flat angles C4'-P-C4' energy: -85.416
flat angles P-C4'-P energy: -64.867
tors. eta vs tors. theta energy: -101.691
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -1196.256553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.256553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.422314 (E_RNA)
where:
Base-Base interactions energy: -863.839
where: short stacking energy: -364.670
Base-Backbone interact. energy: 0.783
local terms energy: -352.366842
where:
bonds (distance) C4'-P energy: -72.864
bonds (distance) P-C4' energy: -62.814
flat angles C4'-P-C4' energy: -75.484
flat angles P-C4'-P energy: -40.233
tors. eta vs tors. theta energy: -100.972
Dist. restrs. and SS energy: 19.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -1197.011419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.011419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.280663 (E_RNA)
where:
Base-Base interactions energy: -833.315
where: short stacking energy: -360.411
Base-Backbone interact. energy: -0.282
local terms energy: -369.684408
where:
bonds (distance) C4'-P energy: -58.152
bonds (distance) P-C4' energy: -85.411
flat angles C4'-P-C4' energy: -81.533
flat angles P-C4'-P energy: -57.343
tors. eta vs tors. theta energy: -87.246
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1684.779512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.779512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.675692 (E_RNA)
where:
Base-Base interactions energy: -1168.997
where: short stacking energy: -499.433
Base-Backbone interact. energy: 0.159
local terms energy: -517.838581
where:
bonds (distance) C4'-P energy: -91.877
bonds (distance) P-C4' energy: -91.161
flat angles C4'-P-C4' energy: -109.338
flat angles P-C4'-P energy: -78.211
tors. eta vs tors. theta energy: -147.252
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1642.251627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.251627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.652999 (E_RNA)
where:
Base-Base interactions energy: -1138.900
where: short stacking energy: -482.840
Base-Backbone interact. energy: -0.902
local terms energy: -503.851066
where:
bonds (distance) C4'-P energy: -89.342
bonds (distance) P-C4' energy: -87.514
flat angles C4'-P-C4' energy: -104.262
flat angles P-C4'-P energy: -79.298
tors. eta vs tors. theta energy: -143.435
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1607.357602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.357602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.107971 (E_RNA)
where:
Base-Base interactions energy: -1110.963
where: short stacking energy: -482.836
Base-Backbone interact. energy: -2.613
local terms energy: -495.532131
where:
bonds (distance) C4'-P energy: -90.307
bonds (distance) P-C4' energy: -88.458
flat angles C4'-P-C4' energy: -102.017
flat angles P-C4'-P energy: -69.248
tors. eta vs tors. theta energy: -145.502
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1562.374785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.756418 (E_RNA)
where:
Base-Base interactions energy: -1090.370
where: short stacking energy: -469.142
Base-Backbone interact. energy: -2.107
local terms energy: -472.279027
where:
bonds (distance) C4'-P energy: -75.803
bonds (distance) P-C4' energy: -86.265
flat angles C4'-P-C4' energy: -101.216
flat angles P-C4'-P energy: -67.959
tors. eta vs tors. theta energy: -141.037
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1453.912514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.912514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.263816 (E_RNA)
where:
Base-Base interactions energy: -999.458
where: short stacking energy: -421.260
Base-Backbone interact. energy: -1.177
local terms energy: -454.628695
where:
bonds (distance) C4'-P energy: -83.892
bonds (distance) P-C4' energy: -79.767
flat angles C4'-P-C4' energy: -108.164
flat angles P-C4'-P energy: -68.765
tors. eta vs tors. theta energy: -114.040
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1426.597931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.597931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.102266 (E_RNA)
where:
Base-Base interactions energy: -983.473
where: short stacking energy: -423.913
Base-Backbone interact. energy: -2.748
local terms energy: -442.881395
where:
bonds (distance) C4'-P energy: -79.466
bonds (distance) P-C4' energy: -79.242
flat angles C4'-P-C4' energy: -94.895
flat angles P-C4'-P energy: -63.026
tors. eta vs tors. theta energy: -126.253
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -1384.385757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.385757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.094712 (E_RNA)
where:
Base-Base interactions energy: -976.809
where: short stacking energy: -398.510
Base-Backbone interact. energy: 1.388
local terms energy: -411.673213
where:
bonds (distance) C4'-P energy: -70.887
bonds (distance) P-C4' energy: -84.119
flat angles C4'-P-C4' energy: -88.226
flat angles P-C4'-P energy: -63.564
tors. eta vs tors. theta energy: -104.877
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -1343.739388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.739388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.143469 (E_RNA)
where:
Base-Base interactions energy: -946.113
where: short stacking energy: -389.915
Base-Backbone interact. energy: 0.133
local terms energy: -399.163528
where:
bonds (distance) C4'-P energy: -75.260
bonds (distance) P-C4' energy: -78.438
flat angles C4'-P-C4' energy: -99.149
flat angles P-C4'-P energy: -47.830
tors. eta vs tors. theta energy: -98.486
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -1203.835413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.835413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.800297 (E_RNA)
where:
Base-Base interactions energy: -846.191
where: short stacking energy: -336.077
Base-Backbone interact. energy: -1.074
local terms energy: -375.534863
where:
bonds (distance) C4'-P energy: -71.669
bonds (distance) P-C4' energy: -65.879
flat angles C4'-P-C4' energy: -85.894
flat angles P-C4'-P energy: -65.523
tors. eta vs tors. theta energy: -86.570
Dist. restrs. and SS energy: 18.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -1130.928990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.928990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.491536 (E_RNA)
where:
Base-Base interactions energy: -778.639
where: short stacking energy: -319.203
Base-Backbone interact. energy: -3.280
local terms energy: -358.572421
where:
bonds (distance) C4'-P energy: -66.986
bonds (distance) P-C4' energy: -88.846
flat angles C4'-P-C4' energy: -73.566
flat angles P-C4'-P energy: -51.962
tors. eta vs tors. theta energy: -77.213
Dist. restrs. and SS energy: 9.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1685.475440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.475440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.605066 (E_RNA)
where:
Base-Base interactions energy: -1177.999
where: short stacking energy: -486.834
Base-Backbone interact. energy: -1.817
local terms energy: -507.788937
where:
bonds (distance) C4'-P energy: -84.000
bonds (distance) P-C4' energy: -98.464
flat angles C4'-P-C4' energy: -113.742
flat angles P-C4'-P energy: -71.799
tors. eta vs tors. theta energy: -139.784
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1659.505723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.505723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.696532 (E_RNA)
where:
Base-Base interactions energy: -1167.177
where: short stacking energy: -508.759
Base-Backbone interact. energy: -1.584
local terms energy: -491.935284
where:
bonds (distance) C4'-P energy: -81.644
bonds (distance) P-C4' energy: -81.929
flat angles C4'-P-C4' energy: -107.325
flat angles P-C4'-P energy: -73.846
tors. eta vs tors. theta energy: -147.192
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1608.811767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.811767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.764432 (E_RNA)
where:
Base-Base interactions energy: -1140.619
where: short stacking energy: -490.361
Base-Backbone interact. energy: -0.972
local terms energy: -468.173787
where:
bonds (distance) C4'-P energy: -78.219
bonds (distance) P-C4' energy: -83.602
flat angles C4'-P-C4' energy: -108.892
flat angles P-C4'-P energy: -54.912
tors. eta vs tors. theta energy: -142.549
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1566.387917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.277986 (E_RNA)
where:
Base-Base interactions energy: -1107.536
where: short stacking energy: -458.617
Base-Backbone interact. energy: -1.044
local terms energy: -459.697948
where:
bonds (distance) C4'-P energy: -75.965
bonds (distance) P-C4' energy: -96.840
flat angles C4'-P-C4' energy: -99.691
flat angles P-C4'-P energy: -53.104
tors. eta vs tors. theta energy: -134.097
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1484.808354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.808354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.517056 (E_RNA)
where:
Base-Base interactions energy: -1058.408
where: short stacking energy: -441.729
Base-Backbone interact. energy: 1.273
local terms energy: -430.382486
where:
bonds (distance) C4'-P energy: -88.674
bonds (distance) P-C4' energy: -86.614
flat angles C4'-P-C4' energy: -85.607
flat angles P-C4'-P energy: -52.829
tors. eta vs tors. theta energy: -116.658
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -1406.949068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.949068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.259548 (E_RNA)
where:
Base-Base interactions energy: -981.796
where: short stacking energy: -423.554
Base-Backbone interact. energy: -2.619
local terms energy: -423.845176
where:
bonds (distance) C4'-P energy: -68.724
bonds (distance) P-C4' energy: -76.791
flat angles C4'-P-C4' energy: -101.881
flat angles P-C4'-P energy: -60.964
tors. eta vs tors. theta energy: -115.485
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -1380.690577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.690577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.158122 (E_RNA)
where:
Base-Base interactions energy: -980.731
where: short stacking energy: -419.294
Base-Backbone interact. energy: -2.429
local terms energy: -401.998061
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -77.475
flat angles C4'-P-C4' energy: -94.397
flat angles P-C4'-P energy: -64.557
tors. eta vs tors. theta energy: -105.675
Dist. restrs. and SS energy: 4.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -1367.308745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.308745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.925041 (E_RNA)
where:
Base-Base interactions energy: -931.612
where: short stacking energy: -389.637
Base-Backbone interact. energy: -1.743
local terms energy: -436.569953
where:
bonds (distance) C4'-P energy: -63.858
bonds (distance) P-C4' energy: -87.733
flat angles C4'-P-C4' energy: -91.833
flat angles P-C4'-P energy: -68.932
tors. eta vs tors. theta energy: -124.213
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -1223.257940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.257940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.775762 (E_RNA)
where:
Base-Base interactions energy: -887.014
where: short stacking energy: -363.623
Base-Backbone interact. energy: 9.094
local terms energy: -358.856004
where:
bonds (distance) C4'-P energy: -67.124
bonds (distance) P-C4' energy: -67.709
flat angles C4'-P-C4' energy: -73.472
flat angles P-C4'-P energy: -54.239
tors. eta vs tors. theta energy: -96.312
Dist. restrs. and SS energy: 13.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -1109.493065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.493065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.209389 (E_RNA)
where:
Base-Base interactions energy: -767.653
where: short stacking energy: -305.979
Base-Backbone interact. energy: 2.447
local terms energy: -360.003999
where:
bonds (distance) C4'-P energy: -76.369
bonds (distance) P-C4' energy: -71.179
flat angles C4'-P-C4' energy: -85.088
flat angles P-C4'-P energy: -56.878
tors. eta vs tors. theta energy: -70.490
Dist. restrs. and SS energy: 15.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1699.089252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.089252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.579683 (E_RNA)
where:
Base-Base interactions energy: -1195.907
where: short stacking energy: -513.504
Base-Backbone interact. energy: 1.401
local terms energy: -506.074321
where:
bonds (distance) C4'-P energy: -82.187
bonds (distance) P-C4' energy: -95.110
flat angles C4'-P-C4' energy: -106.661
flat angles P-C4'-P energy: -69.383
tors. eta vs tors. theta energy: -152.732
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1661.813929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.813929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.881413 (E_RNA)
where:
Base-Base interactions energy: -1158.415
where: short stacking energy: -510.211
Base-Backbone interact. energy: -0.471
local terms energy: -503.994658
where:
bonds (distance) C4'-P energy: -94.044
bonds (distance) P-C4' energy: -86.810
flat angles C4'-P-C4' energy: -106.150
flat angles P-C4'-P energy: -72.820
tors. eta vs tors. theta energy: -144.172
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1621.968217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.968217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.435889 (E_RNA)
where:
Base-Base interactions energy: -1098.543
where: short stacking energy: -490.715
Base-Backbone interact. energy: -0.558
local terms energy: -524.334927
where:
bonds (distance) C4'-P energy: -97.090
bonds (distance) P-C4' energy: -90.699
flat angles C4'-P-C4' energy: -113.992
flat angles P-C4'-P energy: -73.773
tors. eta vs tors. theta energy: -148.781
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1572.225239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.225239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.309670 (E_RNA)
where:
Base-Base interactions energy: -1130.384
where: short stacking energy: -483.113
Base-Backbone interact. energy: 0.911
local terms energy: -445.836181
where:
bonds (distance) C4'-P energy: -65.041
bonds (distance) P-C4' energy: -81.511
flat angles C4'-P-C4' energy: -102.770
flat angles P-C4'-P energy: -61.052
tors. eta vs tors. theta energy: -135.463
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1503.385326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.385326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.366778 (E_RNA)
where:
Base-Base interactions energy: -1066.141
where: short stacking energy: -445.920
Base-Backbone interact. energy: -2.076
local terms energy: -437.149658
where:
bonds (distance) C4'-P energy: -67.564
bonds (distance) P-C4' energy: -81.656
flat angles C4'-P-C4' energy: -100.336
flat angles P-C4'-P energy: -55.589
tors. eta vs tors. theta energy: -132.004
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1414.384656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.384656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.508222 (E_RNA)
where:
Base-Base interactions energy: -994.490
where: short stacking energy: -422.421
Base-Backbone interact. energy: -1.622
local terms energy: -420.395993
where:
bonds (distance) C4'-P energy: -74.207
bonds (distance) P-C4' energy: -69.738
flat angles C4'-P-C4' energy: -96.334
flat angles P-C4'-P energy: -62.105
tors. eta vs tors. theta energy: -118.012
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -1389.965209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.965209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.619352 (E_RNA)
where:
Base-Base interactions energy: -976.963
where: short stacking energy: -423.695
Base-Backbone interact. energy: -3.380
local terms energy: -413.275718
where:
bonds (distance) C4'-P energy: -73.644
bonds (distance) P-C4' energy: -64.552
flat angles C4'-P-C4' energy: -98.880
flat angles P-C4'-P energy: -60.373
tors. eta vs tors. theta energy: -115.827
Dist. restrs. and SS energy: 3.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -1349.199676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.199676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.066409 (E_RNA)
where:
Base-Base interactions energy: -952.812
where: short stacking energy: -419.153
Base-Backbone interact. energy: 0.235
local terms energy: -399.489899
where:
bonds (distance) C4'-P energy: -74.496
bonds (distance) P-C4' energy: -75.800
flat angles C4'-P-C4' energy: -85.063
flat angles P-C4'-P energy: -57.479
tors. eta vs tors. theta energy: -106.652
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -1216.669908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.168733 (E_RNA)
where:
Base-Base interactions energy: -875.103
where: short stacking energy: -371.510
Base-Backbone interact. energy: 0.472
local terms energy: -364.537799
where:
bonds (distance) C4'-P energy: -61.624
bonds (distance) P-C4' energy: -66.213
flat angles C4'-P-C4' energy: -85.938
flat angles P-C4'-P energy: -53.606
tors. eta vs tors. theta energy: -97.158
Dist. restrs. and SS energy: 22.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -1119.348967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.348967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.449011 (E_RNA)
where:
Base-Base interactions energy: -806.190
where: short stacking energy: -322.431
Base-Backbone interact. energy: 1.899
local terms energy: -330.158058
where:
bonds (distance) C4'-P energy: -56.349
bonds (distance) P-C4' energy: -78.068
flat angles C4'-P-C4' energy: -71.359
flat angles P-C4'-P energy: -48.059
tors. eta vs tors. theta energy: -76.323
Dist. restrs. and SS energy: 15.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1709.403031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.403031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.741946 (E_RNA)
where:
Base-Base interactions energy: -1190.541
where: short stacking energy: -505.756
Base-Backbone interact. energy: 0.139
local terms energy: -521.340475
where:
bonds (distance) C4'-P energy: -87.924
bonds (distance) P-C4' energy: -92.918
flat angles C4'-P-C4' energy: -112.593
flat angles P-C4'-P energy: -80.696
tors. eta vs tors. theta energy: -147.209
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1670.688690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.688690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.819428 (E_RNA)
where:
Base-Base interactions energy: -1193.703
where: short stacking energy: -508.786
Base-Backbone interact. energy: -1.491
local terms energy: -477.624794
where:
bonds (distance) C4'-P energy: -87.330
bonds (distance) P-C4' energy: -85.399
flat angles C4'-P-C4' energy: -93.597
flat angles P-C4'-P energy: -61.104
tors. eta vs tors. theta energy: -150.195
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1583.417275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.417275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.636712 (E_RNA)
where:
Base-Base interactions energy: -1097.814
where: short stacking energy: -480.075
Base-Backbone interact. energy: -2.511
local terms energy: -485.311766
where:
bonds (distance) C4'-P energy: -82.460
bonds (distance) P-C4' energy: -88.665
flat angles C4'-P-C4' energy: -112.059
flat angles P-C4'-P energy: -65.979
tors. eta vs tors. theta energy: -136.149
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1573.426589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.426589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.471452 (E_RNA)
where:
Base-Base interactions energy: -1102.524
where: short stacking energy: -470.233
Base-Backbone interact. energy: -1.349
local terms energy: -470.597818
where:
bonds (distance) C4'-P energy: -79.498
bonds (distance) P-C4' energy: -84.827
flat angles C4'-P-C4' energy: -107.099
flat angles P-C4'-P energy: -62.476
tors. eta vs tors. theta energy: -136.699
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1494.966633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.966633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.788768 (E_RNA)
where:
Base-Base interactions energy: -1061.156
where: short stacking energy: -437.755
Base-Backbone interact. energy: -2.599
local terms energy: -434.034436
where:
bonds (distance) C4'-P energy: -74.064
bonds (distance) P-C4' energy: -77.439
flat angles C4'-P-C4' energy: -102.724
flat angles P-C4'-P energy: -58.210
tors. eta vs tors. theta energy: -121.598
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1391.948846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.948846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.485904 (E_RNA)
where:
Base-Base interactions energy: -971.697
where: short stacking energy: -412.665
Base-Backbone interact. energy: -0.991
local terms energy: -422.798452
where:
bonds (distance) C4'-P energy: -88.654
bonds (distance) P-C4' energy: -70.769
flat angles C4'-P-C4' energy: -88.966
flat angles P-C4'-P energy: -60.137
tors. eta vs tors. theta energy: -114.273
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -1379.260404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.457608 (E_RNA)
where:
Base-Base interactions energy: -981.818
where: short stacking energy: -399.265
Base-Backbone interact. energy: -0.527
local terms energy: -399.113048
where:
bonds (distance) C4'-P energy: -87.544
bonds (distance) P-C4' energy: -72.459
flat angles C4'-P-C4' energy: -85.150
flat angles P-C4'-P energy: -42.962
tors. eta vs tors. theta energy: -110.997
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -1323.825481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.825481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.180831 (E_RNA)
where:
Base-Base interactions energy: -935.058
where: short stacking energy: -395.131
Base-Backbone interact. energy: 2.141
local terms energy: -392.264009
where:
bonds (distance) C4'-P energy: -70.857
bonds (distance) P-C4' energy: -77.911
flat angles C4'-P-C4' energy: -92.356
flat angles P-C4'-P energy: -47.470
tors. eta vs tors. theta energy: -103.670
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -1151.182733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.182733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.347727 (E_RNA)
where:
Base-Base interactions energy: -810.838
where: short stacking energy: -330.786
Base-Backbone interact. energy: 2.336
local terms energy: -356.845754
where:
bonds (distance) C4'-P energy: -71.292
bonds (distance) P-C4' energy: -80.288
flat angles C4'-P-C4' energy: -71.798
flat angles P-C4'-P energy: -53.750
tors. eta vs tors. theta energy: -79.719
Dist. restrs. and SS energy: 14.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -1159.783734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.783734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.741627 (E_RNA)
where:
Base-Base interactions energy: -854.561
where: short stacking energy: -342.642
Base-Backbone interact. energy: -0.571
local terms energy: -331.609422
where:
bonds (distance) C4'-P energy: -45.576
bonds (distance) P-C4' energy: -76.694
flat angles C4'-P-C4' energy: -77.868
flat angles P-C4'-P energy: -53.236
tors. eta vs tors. theta energy: -78.235
Dist. restrs. and SS energy: 26.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1699.184302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.184302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.373192 (E_RNA)
where:
Base-Base interactions energy: -1183.190
where: short stacking energy: -517.378
Base-Backbone interact. energy: -0.901
local terms energy: -517.281708
where:
bonds (distance) C4'-P energy: -81.225
bonds (distance) P-C4' energy: -94.240
flat angles C4'-P-C4' energy: -111.587
flat angles P-C4'-P energy: -76.002
tors. eta vs tors. theta energy: -154.227
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1676.817368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.817368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.207543 (E_RNA)
where:
Base-Base interactions energy: -1163.517
where: short stacking energy: -477.568
Base-Backbone interact. energy: 0.588
local terms energy: -515.278484
where:
bonds (distance) C4'-P energy: -94.856
bonds (distance) P-C4' energy: -95.573
flat angles C4'-P-C4' energy: -107.264
flat angles P-C4'-P energy: -74.888
tors. eta vs tors. theta energy: -142.697
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1605.289367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.289367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.924100 (E_RNA)
where:
Base-Base interactions energy: -1118.564
where: short stacking energy: -491.910
Base-Backbone interact. energy: -1.528
local terms energy: -485.832676
where:
bonds (distance) C4'-P energy: -87.937
bonds (distance) P-C4' energy: -86.869
flat angles C4'-P-C4' energy: -100.634
flat angles P-C4'-P energy: -65.425
tors. eta vs tors. theta energy: -144.968
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1535.193110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.193110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.355047 (E_RNA)
where:
Base-Base interactions energy: -1069.133
where: short stacking energy: -447.669
Base-Backbone interact. energy: 2.147
local terms energy: -470.368809
where:
bonds (distance) C4'-P energy: -78.980
bonds (distance) P-C4' energy: -92.984
flat angles C4'-P-C4' energy: -99.728
flat angles P-C4'-P energy: -65.155
tors. eta vs tors. theta energy: -133.521
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1524.994617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.994617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.149202 (E_RNA)
where:
Base-Base interactions energy: -1070.958
where: short stacking energy: -458.029
Base-Backbone interact. energy: -1.937
local terms energy: -454.253894
where:
bonds (distance) C4'-P energy: -73.568
bonds (distance) P-C4' energy: -92.579
flat angles C4'-P-C4' energy: -89.037
flat angles P-C4'-P energy: -66.531
tors. eta vs tors. theta energy: -132.539
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -1389.164632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.164632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.121351 (E_RNA)
where:
Base-Base interactions energy: -970.799
where: short stacking energy: -424.636
Base-Backbone interact. energy: -2.558
local terms energy: -419.764717
where:
bonds (distance) C4'-P energy: -76.842
bonds (distance) P-C4' energy: -92.637
flat angles C4'-P-C4' energy: -78.845
flat angles P-C4'-P energy: -63.952
tors. eta vs tors. theta energy: -107.489
Dist. restrs. and SS energy: 3.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -1351.459667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.459667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.953833 (E_RNA)
where:
Base-Base interactions energy: -934.379
where: short stacking energy: -380.293
Base-Backbone interact. energy: -0.983
local terms energy: -418.592112
where:
bonds (distance) C4'-P energy: -74.760
bonds (distance) P-C4' energy: -72.875
flat angles C4'-P-C4' energy: -91.880
flat angles P-C4'-P energy: -54.330
tors. eta vs tors. theta energy: -124.747
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -1334.292341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.292341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.769843 (E_RNA)
where:
Base-Base interactions energy: -951.701
where: short stacking energy: -394.721
Base-Backbone interact. energy: 0.153
local terms energy: -386.222511
where:
bonds (distance) C4'-P energy: -69.807
bonds (distance) P-C4' energy: -73.150
flat angles C4'-P-C4' energy: -89.328
flat angles P-C4'-P energy: -57.662
tors. eta vs tors. theta energy: -96.275
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -1145.496479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.496479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.225289 (E_RNA)
where:
Base-Base interactions energy: -804.019
where: short stacking energy: -318.357
Base-Backbone interact. energy: 0.169
local terms energy: -351.375301
where:
bonds (distance) C4'-P energy: -61.323
bonds (distance) P-C4' energy: -80.229
flat angles C4'-P-C4' energy: -87.892
flat angles P-C4'-P energy: -50.877
tors. eta vs tors. theta energy: -71.054
Dist. restrs. and SS energy: 9.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -1172.964659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.964659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.933590 (E_RNA)
where:
Base-Base interactions energy: -833.246
where: short stacking energy: -357.860
Base-Backbone interact. energy: 0.489
local terms energy: -355.176411
where:
bonds (distance) C4'-P energy: -55.768
bonds (distance) P-C4' energy: -73.512
flat angles C4'-P-C4' energy: -91.071
flat angles P-C4'-P energy: -48.912
tors. eta vs tors. theta energy: -85.914
Dist. restrs. and SS energy: 14.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1709.264859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.264859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.931718 (E_RNA)
where:
Base-Base interactions energy: -1212.782
where: short stacking energy: -513.077
Base-Backbone interact. energy: 2.631
local terms energy: -500.780164
where:
bonds (distance) C4'-P energy: -72.912
bonds (distance) P-C4' energy: -93.878
flat angles C4'-P-C4' energy: -108.455
flat angles P-C4'-P energy: -71.637
tors. eta vs tors. theta energy: -153.899
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1660.335807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.335807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.242806 (E_RNA)
where:
Base-Base interactions energy: -1143.221
where: short stacking energy: -504.350
Base-Backbone interact. energy: -2.632
local terms energy: -516.390469
where:
bonds (distance) C4'-P energy: -93.924
bonds (distance) P-C4' energy: -95.429
flat angles C4'-P-C4' energy: -104.336
flat angles P-C4'-P energy: -72.445
tors. eta vs tors. theta energy: -150.256
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1578.462095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.462095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.023721 (E_RNA)
where:
Base-Base interactions energy: -1108.209
where: short stacking energy: -449.481
Base-Backbone interact. energy: -1.347
local terms energy: -472.468029
where:
bonds (distance) C4'-P energy: -86.969
bonds (distance) P-C4' energy: -95.909
flat angles C4'-P-C4' energy: -104.436
flat angles P-C4'-P energy: -62.719
tors. eta vs tors. theta energy: -122.436
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1576.695710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.695710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.420353 (E_RNA)
where:
Base-Base interactions energy: -1119.096
where: short stacking energy: -484.234
Base-Backbone interact. energy: 0.044
local terms energy: -459.368090
where:
bonds (distance) C4'-P energy: -78.727
bonds (distance) P-C4' energy: -77.801
flat angles C4'-P-C4' energy: -98.401
flat angles P-C4'-P energy: -64.355
tors. eta vs tors. theta energy: -140.084
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1502.795993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.795993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.992608 (E_RNA)
where:
Base-Base interactions energy: -1049.891
where: short stacking energy: -428.845
Base-Backbone interact. energy: -0.521
local terms energy: -454.579694
where:
bonds (distance) C4'-P energy: -89.510
bonds (distance) P-C4' energy: -85.084
flat angles C4'-P-C4' energy: -88.884
flat angles P-C4'-P energy: -63.861
tors. eta vs tors. theta energy: -127.240
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -1348.005633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.005633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.771794 (E_RNA)
where:
Base-Base interactions energy: -968.548
where: short stacking energy: -405.682
Base-Backbone interact. energy: -1.012
local terms energy: -384.212405
where:
bonds (distance) C4'-P energy: -52.765
bonds (distance) P-C4' energy: -81.771
flat angles C4'-P-C4' energy: -81.341
flat angles P-C4'-P energy: -68.589
tors. eta vs tors. theta energy: -99.746
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -1348.492303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.492303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.112480 (E_RNA)
where:
Base-Base interactions energy: -954.114
where: short stacking energy: -422.606
Base-Backbone interact. energy: -0.036
local terms energy: -395.962264
where:
bonds (distance) C4'-P energy: -78.193
bonds (distance) P-C4' energy: -61.217
flat angles C4'-P-C4' energy: -90.417
flat angles P-C4'-P energy: -49.319
tors. eta vs tors. theta energy: -116.817
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -1281.474262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.474262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.994329 (E_RNA)
where:
Base-Base interactions energy: -886.872
where: short stacking energy: -373.937
Base-Backbone interact. energy: -2.024
local terms energy: -401.098445
where:
bonds (distance) C4'-P energy: -68.636
bonds (distance) P-C4' energy: -75.763
flat angles C4'-P-C4' energy: -107.464
flat angles P-C4'-P energy: -42.709
tors. eta vs tors. theta energy: -106.527
Dist. restrs. and SS energy: 8.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -1207.741662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.580255 (E_RNA)
where:
Base-Base interactions energy: -856.694
where: short stacking energy: -361.786
Base-Backbone interact. energy: 5.812
local terms energy: -370.698070
where:
bonds (distance) C4'-P energy: -77.808
bonds (distance) P-C4' energy: -65.417
flat angles C4'-P-C4' energy: -84.954
flat angles P-C4'-P energy: -54.565
tors. eta vs tors. theta energy: -87.954
Dist. restrs. and SS energy: 13.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -1124.516678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.516678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.559835 (E_RNA)
where:
Base-Base interactions energy: -799.390
where: short stacking energy: -315.886
Base-Backbone interact. energy: 0.299
local terms energy: -335.468882
where:
bonds (distance) C4'-P energy: -64.970
bonds (distance) P-C4' energy: -75.533
flat angles C4'-P-C4' energy: -72.644
flat angles P-C4'-P energy: -49.554
tors. eta vs tors. theta energy: -72.768
Dist. restrs. and SS energy: 10.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1720.939358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.674682 (E_RNA)
where:
Base-Base interactions energy: -1196.873
where: short stacking energy: -510.596
Base-Backbone interact. energy: -2.019
local terms energy: -523.782752
where:
bonds (distance) C4'-P energy: -94.803
bonds (distance) P-C4' energy: -98.944
flat angles C4'-P-C4' energy: -113.973
flat angles P-C4'-P energy: -70.282
tors. eta vs tors. theta energy: -145.780
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1624.998813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.998813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.133981 (E_RNA)
where:
Base-Base interactions energy: -1120.233
where: short stacking energy: -490.693
Base-Backbone interact. energy: -2.521
local terms energy: -504.379861
where:
bonds (distance) C4'-P energy: -97.978
bonds (distance) P-C4' energy: -81.302
flat angles C4'-P-C4' energy: -108.099
flat angles P-C4'-P energy: -71.626
tors. eta vs tors. theta energy: -145.375
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1579.160553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.160553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.261147 (E_RNA)
where:
Base-Base interactions energy: -1113.975
where: short stacking energy: -479.065
Base-Backbone interact. energy: -1.660
local terms energy: -465.625355
where:
bonds (distance) C4'-P energy: -73.380
bonds (distance) P-C4' energy: -92.410
flat angles C4'-P-C4' energy: -98.478
flat angles P-C4'-P energy: -59.878
tors. eta vs tors. theta energy: -141.479
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1565.398682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.398682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.182073 (E_RNA)
where:
Base-Base interactions energy: -1101.082
where: short stacking energy: -476.063
Base-Backbone interact. energy: 0.133
local terms energy: -466.233066
where:
bonds (distance) C4'-P energy: -73.315
bonds (distance) P-C4' energy: -76.730
flat angles C4'-P-C4' energy: -103.447
flat angles P-C4'-P energy: -69.618
tors. eta vs tors. theta energy: -143.123
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1463.978532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.978532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.132981 (E_RNA)
where:
Base-Base interactions energy: -1036.158
where: short stacking energy: -435.936
Base-Backbone interact. energy: 2.923
local terms energy: -432.897928
where:
bonds (distance) C4'-P energy: -75.452
bonds (distance) P-C4' energy: -76.650
flat angles C4'-P-C4' energy: -99.379
flat angles P-C4'-P energy: -61.342
tors. eta vs tors. theta energy: -120.076
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -1370.037985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.037985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.125964 (E_RNA)
where:
Base-Base interactions energy: -949.164
where: short stacking energy: -408.839
Base-Backbone interact. energy: -0.583
local terms energy: -422.379460
where:
bonds (distance) C4'-P energy: -73.226
bonds (distance) P-C4' energy: -91.758
flat angles C4'-P-C4' energy: -91.800
flat angles P-C4'-P energy: -63.031
tors. eta vs tors. theta energy: -102.564
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -1371.795301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.795301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.750254 (E_RNA)
where:
Base-Base interactions energy: -942.547
where: short stacking energy: -410.513
Base-Backbone interact. energy: -1.349
local terms energy: -429.853968
where:
bonds (distance) C4'-P energy: -71.331
bonds (distance) P-C4' energy: -83.666
flat angles C4'-P-C4' energy: -100.700
flat angles P-C4'-P energy: -64.788
tors. eta vs tors. theta energy: -109.370
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -1256.462964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.462964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.461561 (E_RNA)
where:
Base-Base interactions energy: -905.693
where: short stacking energy: -371.689
Base-Backbone interact. energy: 6.278
local terms energy: -372.046643
where:
bonds (distance) C4'-P energy: -73.819
bonds (distance) P-C4' energy: -74.784
flat angles C4'-P-C4' energy: -83.149
flat angles P-C4'-P energy: -55.589
tors. eta vs tors. theta energy: -84.705
Dist. restrs. and SS energy: 14.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -1286.864202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.864202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.772916 (E_RNA)
where:
Base-Base interactions energy: -896.714
where: short stacking energy: -368.396
Base-Backbone interact. energy: -0.908
local terms energy: -391.151046
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -82.436
flat angles C4'-P-C4' energy: -89.012
flat angles P-C4'-P energy: -53.378
tors. eta vs tors. theta energy: -98.561
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -1145.230415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.230415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.189786 (E_RNA)
where:
Base-Base interactions energy: -815.263
where: short stacking energy: -323.377
Base-Backbone interact. energy: -1.457
local terms energy: -339.469968
where:
bonds (distance) C4'-P energy: -55.033
bonds (distance) P-C4' energy: -82.023
flat angles C4'-P-C4' energy: -78.875
flat angles P-C4'-P energy: -42.881
tors. eta vs tors. theta energy: -80.658
Dist. restrs. and SS energy: 10.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1666.024126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.024126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.045012 (E_RNA)
where:
Base-Base interactions energy: -1167.951
where: short stacking energy: -510.258
Base-Backbone interact. energy: -0.354
local terms energy: -499.740641
where:
bonds (distance) C4'-P energy: -89.583
bonds (distance) P-C4' energy: -86.886
flat angles C4'-P-C4' energy: -103.623
flat angles P-C4'-P energy: -71.580
tors. eta vs tors. theta energy: -148.068
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1658.758642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.758642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.088389 (E_RNA)
where:
Base-Base interactions energy: -1165.390
where: short stacking energy: -493.541
Base-Backbone interact. energy: -4.183
local terms energy: -492.515694
where:
bonds (distance) C4'-P energy: -93.825
bonds (distance) P-C4' energy: -79.675
flat angles C4'-P-C4' energy: -106.920
flat angles P-C4'-P energy: -65.807
tors. eta vs tors. theta energy: -146.290
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1566.969753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.969753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.422364 (E_RNA)
where:
Base-Base interactions energy: -1094.958
where: short stacking energy: -477.964
Base-Backbone interact. energy: 0.888
local terms energy: -474.351867
where:
bonds (distance) C4'-P energy: -83.865
bonds (distance) P-C4' energy: -80.867
flat angles C4'-P-C4' energy: -101.699
flat angles P-C4'-P energy: -73.005
tors. eta vs tors. theta energy: -134.917
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1548.894509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.894509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.164837 (E_RNA)
where:
Base-Base interactions energy: -1085.556
where: short stacking energy: -474.930
Base-Backbone interact. energy: -2.517
local terms energy: -462.091618
where:
bonds (distance) C4'-P energy: -79.138
bonds (distance) P-C4' energy: -92.063
flat angles C4'-P-C4' energy: -85.222
flat angles P-C4'-P energy: -62.485
tors. eta vs tors. theta energy: -143.185
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1438.627874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.341448 (E_RNA)
where:
Base-Base interactions energy: -977.181
where: short stacking energy: -414.845
Base-Backbone interact. energy: -1.932
local terms energy: -461.227756
where:
bonds (distance) C4'-P energy: -89.062
bonds (distance) P-C4' energy: -84.586
flat angles C4'-P-C4' energy: -103.143
flat angles P-C4'-P energy: -70.853
tors. eta vs tors. theta energy: -113.584
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -1419.788017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.788017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.924634 (E_RNA)
where:
Base-Base interactions energy: -986.881
where: short stacking energy: -417.028
Base-Backbone interact. energy: -1.642
local terms energy: -433.401203
where:
bonds (distance) C4'-P energy: -73.861
bonds (distance) P-C4' energy: -87.398
flat angles C4'-P-C4' energy: -93.429
flat angles P-C4'-P energy: -62.479
tors. eta vs tors. theta energy: -116.233
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -1341.795768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.795768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.788880 (E_RNA)
where:
Base-Base interactions energy: -947.696
where: short stacking energy: -405.540
Base-Backbone interact. energy: 1.654
local terms energy: -397.746412
where:
bonds (distance) C4'-P energy: -61.879
bonds (distance) P-C4' energy: -78.313
flat angles C4'-P-C4' energy: -100.141
flat angles P-C4'-P energy: -48.826
tors. eta vs tors. theta energy: -108.588
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1269.821942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.821942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.919230 (E_RNA)
where:
Base-Base interactions energy: -885.961
where: short stacking energy: -355.420
Base-Backbone interact. energy: -2.307
local terms energy: -393.651698
where:
bonds (distance) C4'-P energy: -83.023
bonds (distance) P-C4' energy: -75.464
flat angles C4'-P-C4' energy: -81.972
flat angles P-C4'-P energy: -65.647
tors. eta vs tors. theta energy: -87.545
Dist. restrs. and SS energy: 12.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -1296.746599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.746599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.920593 (E_RNA)
where:
Base-Base interactions energy: -924.722
where: short stacking energy: -389.807
Base-Backbone interact. energy: -0.507
local terms energy: -375.691364
where:
bonds (distance) C4'-P energy: -68.829
bonds (distance) P-C4' energy: -61.673
flat angles C4'-P-C4' energy: -82.090
flat angles P-C4'-P energy: -56.895
tors. eta vs tors. theta energy: -106.204
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -1146.344801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.344801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.553114 (E_RNA)
where:
Base-Base interactions energy: -818.160
where: short stacking energy: -344.332
Base-Backbone interact. energy: -2.452
local terms energy: -329.940665
where:
bonds (distance) C4'-P energy: -62.018
bonds (distance) P-C4' energy: -58.456
flat angles C4'-P-C4' energy: -85.520
flat angles P-C4'-P energy: -30.403
tors. eta vs tors. theta energy: -93.543
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1665.438322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.438322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.397061 (E_RNA)
where:
Base-Base interactions energy: -1155.066
where: short stacking energy: -492.969
Base-Backbone interact. energy: -1.114
local terms energy: -510.216502
where:
bonds (distance) C4'-P energy: -92.016
bonds (distance) P-C4' energy: -90.754
flat angles C4'-P-C4' energy: -109.849
flat angles P-C4'-P energy: -71.154
tors. eta vs tors. theta energy: -146.444
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1654.521251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.521251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.656672 (E_RNA)
where:
Base-Base interactions energy: -1152.949
where: short stacking energy: -487.770
Base-Backbone interact. energy: -1.092
local terms energy: -502.615772
where:
bonds (distance) C4'-P energy: -88.851
bonds (distance) P-C4' energy: -85.115
flat angles C4'-P-C4' energy: -108.073
flat angles P-C4'-P energy: -66.323
tors. eta vs tors. theta energy: -154.254
Dist. restrs. and SS energy: 2.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1565.610846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.610846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.217811 (E_RNA)
where:
Base-Base interactions energy: -1105.194
where: short stacking energy: -471.150
Base-Backbone interact. energy: 0.917
local terms energy: -462.940808
where:
bonds (distance) C4'-P energy: -94.308
bonds (distance) P-C4' energy: -80.339
flat angles C4'-P-C4' energy: -86.391
flat angles P-C4'-P energy: -64.193
tors. eta vs tors. theta energy: -137.710
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1575.861681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.861681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.835559 (E_RNA)
where:
Base-Base interactions energy: -1123.498
where: short stacking energy: -492.267
Base-Backbone interact. energy: -0.754
local terms energy: -453.583719
where:
bonds (distance) C4'-P energy: -80.933
bonds (distance) P-C4' energy: -86.503
flat angles C4'-P-C4' energy: -85.432
flat angles P-C4'-P energy: -60.317
tors. eta vs tors. theta energy: -140.399
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1468.251043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.251043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.307548 (E_RNA)
where:
Base-Base interactions energy: -1042.688
where: short stacking energy: -422.968
Base-Backbone interact. energy: -2.234
local terms energy: -426.385951
where:
bonds (distance) C4'-P energy: -71.766
bonds (distance) P-C4' energy: -78.426
flat angles C4'-P-C4' energy: -97.635
flat angles P-C4'-P energy: -63.430
tors. eta vs tors. theta energy: -115.129
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -1398.354711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.354711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.491773 (E_RNA)
where:
Base-Base interactions energy: -981.253
where: short stacking energy: -391.092
Base-Backbone interact. energy: 0.016
local terms energy: -419.255353
where:
bonds (distance) C4'-P energy: -76.969
bonds (distance) P-C4' energy: -69.579
flat angles C4'-P-C4' energy: -97.481
flat angles P-C4'-P energy: -63.312
tors. eta vs tors. theta energy: -111.913
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -1345.820323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.820323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.913899 (E_RNA)
where:
Base-Base interactions energy: -960.801
where: short stacking energy: -400.681
Base-Backbone interact. energy: 3.119
local terms energy: -390.232268
where:
bonds (distance) C4'-P energy: -64.383
bonds (distance) P-C4' energy: -62.713
flat angles C4'-P-C4' energy: -98.478
flat angles P-C4'-P energy: -57.889
tors. eta vs tors. theta energy: -106.769
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -1237.207070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.207070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.932479 (E_RNA)
where:
Base-Base interactions energy: -877.526
where: short stacking energy: -366.242
Base-Backbone interact. energy: 2.539
local terms energy: -370.945631
where:
bonds (distance) C4'-P energy: -77.173
bonds (distance) P-C4' energy: -74.548
flat angles C4'-P-C4' energy: -90.935
flat angles P-C4'-P energy: -41.339
tors. eta vs tors. theta energy: -86.951
Dist. restrs. and SS energy: 8.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -1262.630594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.630594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.084488 (E_RNA)
where:
Base-Base interactions energy: -902.089
where: short stacking energy: -386.697
Base-Backbone interact. energy: -3.860
local terms energy: -364.135090
where:
bonds (distance) C4'-P energy: -57.750
bonds (distance) P-C4' energy: -70.315
flat angles C4'-P-C4' energy: -88.639
flat angles P-C4'-P energy: -59.721
tors. eta vs tors. theta energy: -87.710
Dist. restrs. and SS energy: 7.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -1149.186742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.186742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.960282 (E_RNA)
where:
Base-Base interactions energy: -829.460
where: short stacking energy: -348.434
Base-Backbone interact. energy: 2.265
local terms energy: -333.766178
where:
bonds (distance) C4'-P energy: -75.879
bonds (distance) P-C4' energy: -73.969
flat angles C4'-P-C4' energy: -62.263
flat angles P-C4'-P energy: -46.717
tors. eta vs tors. theta energy: -74.937
Dist. restrs. and SS energy: 11.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1678.436491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.436491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.371565 (E_RNA)
where:
Base-Base interactions energy: -1167.241
where: short stacking energy: -496.144
Base-Backbone interact. energy: -2.297
local terms energy: -510.833287
where:
bonds (distance) C4'-P energy: -101.584
bonds (distance) P-C4' energy: -93.498
flat angles C4'-P-C4' energy: -109.907
flat angles P-C4'-P energy: -64.540
tors. eta vs tors. theta energy: -141.305
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1624.456865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.456865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.980645 (E_RNA)
where:
Base-Base interactions energy: -1137.773
where: short stacking energy: -502.429
Base-Backbone interact. energy: -1.122
local terms energy: -488.085443
where:
bonds (distance) C4'-P energy: -83.072
bonds (distance) P-C4' energy: -80.841
flat angles C4'-P-C4' energy: -114.007
flat angles P-C4'-P energy: -62.203
tors. eta vs tors. theta energy: -147.963
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1584.349888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.349888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.222665 (E_RNA)
where:
Base-Base interactions energy: -1105.014
where: short stacking energy: -492.345
Base-Backbone interact. energy: -1.572
local terms energy: -480.636454
where:
bonds (distance) C4'-P energy: -83.486
bonds (distance) P-C4' energy: -90.929
flat angles C4'-P-C4' energy: -99.931
flat angles P-C4'-P energy: -62.587
tors. eta vs tors. theta energy: -143.703
Dist. restrs. and SS energy: 2.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1500.752522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.752522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.028780 (E_RNA)
where:
Base-Base interactions energy: -1063.586
where: short stacking energy: -432.212
Base-Backbone interact. energy: -2.480
local terms energy: -436.962545
where:
bonds (distance) C4'-P energy: -69.843
bonds (distance) P-C4' energy: -85.157
flat angles C4'-P-C4' energy: -104.174
flat angles P-C4'-P energy: -58.678
tors. eta vs tors. theta energy: -119.112
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1471.760907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.760907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.129727 (E_RNA)
where:
Base-Base interactions energy: -1042.544
where: short stacking energy: -441.968
Base-Backbone interact. energy: -1.452
local terms energy: -430.133749
where:
bonds (distance) C4'-P energy: -74.310
bonds (distance) P-C4' energy: -82.115
flat angles C4'-P-C4' energy: -96.307
flat angles P-C4'-P energy: -56.585
tors. eta vs tors. theta energy: -120.817
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -1460.954207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.954207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.025109 (E_RNA)
where:
Base-Base interactions energy: -1026.407
where: short stacking energy: -419.335
Base-Backbone interact. energy: -0.254
local terms energy: -435.364888
where:
bonds (distance) C4'-P energy: -85.282
bonds (distance) P-C4' energy: -75.023
flat angles C4'-P-C4' energy: -95.664
flat angles P-C4'-P energy: -65.020
tors. eta vs tors. theta energy: -114.375
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -1335.750996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.750996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.418654 (E_RNA)
where:
Base-Base interactions energy: -938.889
where: short stacking energy: -423.082
Base-Backbone interact. energy: -1.162
local terms energy: -401.368398
where:
bonds (distance) C4'-P energy: -72.200
bonds (distance) P-C4' energy: -79.382
flat angles C4'-P-C4' energy: -83.294
flat angles P-C4'-P energy: -48.118
tors. eta vs tors. theta energy: -118.375
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1234.802072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.802072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.571849 (E_RNA)
where:
Base-Base interactions energy: -879.401
where: short stacking energy: -373.182
Base-Backbone interact. energy: -3.145
local terms energy: -365.024989
where:
bonds (distance) C4'-P energy: -68.856
bonds (distance) P-C4' energy: -65.821
flat angles C4'-P-C4' energy: -90.219
flat angles P-C4'-P energy: -52.805
tors. eta vs tors. theta energy: -87.324
Dist. restrs. and SS energy: 12.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -1231.229952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.229952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.511577 (E_RNA)
where:
Base-Base interactions energy: -891.783
where: short stacking energy: -357.339
Base-Backbone interact. energy: 1.265
local terms energy: -347.993370
where:
bonds (distance) C4'-P energy: -70.504
bonds (distance) P-C4' energy: -77.173
flat angles C4'-P-C4' energy: -80.502
flat angles P-C4'-P energy: -36.008
tors. eta vs tors. theta energy: -83.807
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -1141.786638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.786638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.174048 (E_RNA)
where:
Base-Base interactions energy: -797.915
where: short stacking energy: -339.109
Base-Backbone interact. energy: -0.642
local terms energy: -357.617457
where:
bonds (distance) C4'-P energy: -69.868
bonds (distance) P-C4' energy: -84.735
flat angles C4'-P-C4' energy: -78.144
flat angles P-C4'-P energy: -49.961
tors. eta vs tors. theta energy: -74.910
Dist. restrs. and SS energy: 14.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1716.604635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.604635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.237455 (E_RNA)
where:
Base-Base interactions energy: -1205.673
where: short stacking energy: -497.849
Base-Backbone interact. energy: -1.418
local terms energy: -511.146439
where:
bonds (distance) C4'-P energy: -89.555
bonds (distance) P-C4' energy: -97.804
flat angles C4'-P-C4' energy: -105.901
flat angles P-C4'-P energy: -73.389
tors. eta vs tors. theta energy: -144.497
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1640.346177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.346177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.431867 (E_RNA)
where:
Base-Base interactions energy: -1150.888
where: short stacking energy: -511.730
Base-Backbone interact. energy: 2.291
local terms energy: -492.834716
where:
bonds (distance) C4'-P energy: -86.987
bonds (distance) P-C4' energy: -85.052
flat angles C4'-P-C4' energy: -106.797
flat angles P-C4'-P energy: -66.533
tors. eta vs tors. theta energy: -147.466
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1591.406079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.023100 (E_RNA)
where:
Base-Base interactions energy: -1122.173
where: short stacking energy: -478.155
Base-Backbone interact. energy: 0.037
local terms energy: -470.887265
where:
bonds (distance) C4'-P energy: -77.045
bonds (distance) P-C4' energy: -88.761
flat angles C4'-P-C4' energy: -100.345
flat angles P-C4'-P energy: -66.009
tors. eta vs tors. theta energy: -138.729
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1576.249681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.249681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.769694 (E_RNA)
where:
Base-Base interactions energy: -1102.217
where: short stacking energy: -492.744
Base-Backbone interact. energy: -2.042
local terms energy: -473.510158
where:
bonds (distance) C4'-P energy: -75.367
bonds (distance) P-C4' energy: -94.583
flat angles C4'-P-C4' energy: -98.809
flat angles P-C4'-P energy: -57.460
tors. eta vs tors. theta energy: -147.290
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1437.924358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.924358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.924196 (E_RNA)
where:
Base-Base interactions energy: -1009.493
where: short stacking energy: -416.165
Base-Backbone interact. energy: -2.077
local terms energy: -428.354375
where:
bonds (distance) C4'-P energy: -80.536
bonds (distance) P-C4' energy: -73.502
flat angles C4'-P-C4' energy: -96.034
flat angles P-C4'-P energy: -65.593
tors. eta vs tors. theta energy: -112.689
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -1392.275278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.275278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.017079 (E_RNA)
where:
Base-Base interactions energy: -964.159
where: short stacking energy: -421.312
Base-Backbone interact. energy: 0.685
local terms energy: -433.543480
where:
bonds (distance) C4'-P energy: -76.805
bonds (distance) P-C4' energy: -81.614
flat angles C4'-P-C4' energy: -97.662
flat angles P-C4'-P energy: -56.027
tors. eta vs tors. theta energy: -121.436
Dist. restrs. and SS energy: 4.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -1390.381641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.381641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.585859 (E_RNA)
where:
Base-Base interactions energy: -1005.233
where: short stacking energy: -406.794
Base-Backbone interact. energy: -2.639
local terms energy: -386.713920
where:
bonds (distance) C4'-P energy: -81.284
bonds (distance) P-C4' energy: -69.902
flat angles C4'-P-C4' energy: -75.583
flat angles P-C4'-P energy: -55.228
tors. eta vs tors. theta energy: -104.717
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -1322.570679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.570679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.854090 (E_RNA)
where:
Base-Base interactions energy: -969.316
where: short stacking energy: -401.379
Base-Backbone interact. energy: 5.477
local terms energy: -361.014327
where:
bonds (distance) C4'-P energy: -53.667
bonds (distance) P-C4' energy: -74.013
flat angles C4'-P-C4' energy: -68.106
flat angles P-C4'-P energy: -64.504
tors. eta vs tors. theta energy: -100.725
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -1201.959158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.959158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.369490 (E_RNA)
where:
Base-Base interactions energy: -856.532
where: short stacking energy: -344.675
Base-Backbone interact. energy: 1.144
local terms energy: -356.981496
where:
bonds (distance) C4'-P energy: -71.767
bonds (distance) P-C4' energy: -80.970
flat angles C4'-P-C4' energy: -75.980
flat angles P-C4'-P energy: -42.735
tors. eta vs tors. theta energy: -85.529
Dist. restrs. and SS energy: 10.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -1179.932281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.932281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.702002 (E_RNA)
where:
Base-Base interactions energy: -817.535
where: short stacking energy: -351.818
Base-Backbone interact. energy: -1.314
local terms energy: -364.853425
where:
bonds (distance) C4'-P energy: -75.573
bonds (distance) P-C4' energy: -75.664
flat angles C4'-P-C4' energy: -88.945
flat angles P-C4'-P energy: -35.041
tors. eta vs tors. theta energy: -89.631
Dist. restrs. and SS energy: 3.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1710.063464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.063464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.175418 (E_RNA)
where:
Base-Base interactions energy: -1192.984
where: short stacking energy: -510.347
Base-Backbone interact. energy: -1.071
local terms energy: -519.120496
where:
bonds (distance) C4'-P energy: -98.901
bonds (distance) P-C4' energy: -95.837
flat angles C4'-P-C4' energy: -105.407
flat angles P-C4'-P energy: -65.675
tors. eta vs tors. theta energy: -153.300
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1633.287152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.287152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.891169 (E_RNA)
where:
Base-Base interactions energy: -1154.690
where: short stacking energy: -495.960
Base-Backbone interact. energy: -1.775
local terms energy: -478.425936
where:
bonds (distance) C4'-P energy: -87.810
bonds (distance) P-C4' energy: -94.395
flat angles C4'-P-C4' energy: -93.948
flat angles P-C4'-P energy: -57.146
tors. eta vs tors. theta energy: -145.126
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1582.774124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.774124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.531695 (E_RNA)
where:
Base-Base interactions energy: -1128.232
where: short stacking energy: -490.306
Base-Backbone interact. energy: -1.723
local terms energy: -454.576262
where:
bonds (distance) C4'-P energy: -78.755
bonds (distance) P-C4' energy: -81.858
flat angles C4'-P-C4' energy: -96.406
flat angles P-C4'-P energy: -65.347
tors. eta vs tors. theta energy: -132.210
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1535.374084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.374084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.289782 (E_RNA)
where:
Base-Base interactions energy: -1084.005
where: short stacking energy: -462.580
Base-Backbone interact. energy: -0.719
local terms energy: -452.566220
where:
bonds (distance) C4'-P energy: -82.406
bonds (distance) P-C4' energy: -90.411
flat angles C4'-P-C4' energy: -88.567
flat angles P-C4'-P energy: -55.729
tors. eta vs tors. theta energy: -135.453
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1476.175629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.175629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.536128 (E_RNA)
where:
Base-Base interactions energy: -1022.612
where: short stacking energy: -429.094
Base-Backbone interact. energy: -0.712
local terms energy: -455.211691
where:
bonds (distance) C4'-P energy: -78.482
bonds (distance) P-C4' energy: -78.548
flat angles C4'-P-C4' energy: -104.505
flat angles P-C4'-P energy: -67.151
tors. eta vs tors. theta energy: -126.526
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1400.442794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.442794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.302482 (E_RNA)
where:
Base-Base interactions energy: -981.911
where: short stacking energy: -402.414
Base-Backbone interact. energy: 1.796
local terms energy: -423.187164
where:
bonds (distance) C4'-P energy: -78.552
bonds (distance) P-C4' energy: -83.342
flat angles C4'-P-C4' energy: -91.089
flat angles P-C4'-P energy: -56.576
tors. eta vs tors. theta energy: -113.628
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -1398.480063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.480063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.549226 (E_RNA)
where:
Base-Base interactions energy: -971.873
where: short stacking energy: -407.318
Base-Backbone interact. energy: -1.839
local terms energy: -427.837927
where:
bonds (distance) C4'-P energy: -74.482
bonds (distance) P-C4' energy: -78.445
flat angles C4'-P-C4' energy: -106.169
flat angles P-C4'-P energy: -59.019
tors. eta vs tors. theta energy: -109.723
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -1295.054544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.054544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.144050 (E_RNA)
where:
Base-Base interactions energy: -905.186
where: short stacking energy: -375.113
Base-Backbone interact. energy: -1.129
local terms energy: -390.829009
where:
bonds (distance) C4'-P energy: -69.487
bonds (distance) P-C4' energy: -82.568
flat angles C4'-P-C4' energy: -88.057
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -102.430
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -1196.935273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.935273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.731046 (E_RNA)
where:
Base-Base interactions energy: -873.544
where: short stacking energy: -356.216
Base-Backbone interact. energy: -1.374
local terms energy: -343.813005
where:
bonds (distance) C4'-P energy: -71.375
bonds (distance) P-C4' energy: -66.902
flat angles C4'-P-C4' energy: -75.152
flat angles P-C4'-P energy: -49.816
tors. eta vs tors. theta energy: -80.568
Dist. restrs. and SS energy: 21.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -1229.670714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.047477 (E_RNA)
where:
Base-Base interactions energy: -888.350
where: short stacking energy: -369.622
Base-Backbone interact. energy: 1.908
local terms energy: -349.605008
where:
bonds (distance) C4'-P energy: -68.899
bonds (distance) P-C4' energy: -58.586
flat angles C4'-P-C4' energy: -81.018
flat angles P-C4'-P energy: -43.710
tors. eta vs tors. theta energy: -97.391
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1693.590220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.590220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.246329 (E_RNA)
where:
Base-Base interactions energy: -1159.404
where: short stacking energy: -505.453
Base-Backbone interact. energy: -1.537
local terms energy: -534.304943
where:
bonds (distance) C4'-P energy: -98.789
bonds (distance) P-C4' energy: -100.369
flat angles C4'-P-C4' energy: -107.749
flat angles P-C4'-P energy: -76.382
tors. eta vs tors. theta energy: -151.015
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1630.781103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.781103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.256332 (E_RNA)
where:
Base-Base interactions energy: -1157.511
where: short stacking energy: -481.589
Base-Backbone interact. energy: -3.103
local terms energy: -471.642427
where:
bonds (distance) C4'-P energy: -83.651
bonds (distance) P-C4' energy: -82.395
flat angles C4'-P-C4' energy: -101.903
flat angles P-C4'-P energy: -70.022
tors. eta vs tors. theta energy: -133.671
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1605.730076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.660826 (E_RNA)
where:
Base-Base interactions energy: -1116.332
where: short stacking energy: -471.559
Base-Backbone interact. energy: -2.158
local terms energy: -488.171475
where:
bonds (distance) C4'-P energy: -92.606
bonds (distance) P-C4' energy: -82.223
flat angles C4'-P-C4' energy: -102.467
flat angles P-C4'-P energy: -70.693
tors. eta vs tors. theta energy: -140.183
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1563.731597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.731597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.191649 (E_RNA)
where:
Base-Base interactions energy: -1094.651
where: short stacking energy: -465.446
Base-Backbone interact. energy: -1.630
local terms energy: -469.910437
where:
bonds (distance) C4'-P energy: -82.204
bonds (distance) P-C4' energy: -93.375
flat angles C4'-P-C4' energy: -102.242
flat angles P-C4'-P energy: -62.405
tors. eta vs tors. theta energy: -129.685
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1465.888390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.888390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.484047 (E_RNA)
where:
Base-Base interactions energy: -1048.031
where: short stacking energy: -440.655
Base-Backbone interact. energy: -1.642
local terms energy: -419.811883
where:
bonds (distance) C4'-P energy: -68.338
bonds (distance) P-C4' energy: -92.252
flat angles C4'-P-C4' energy: -85.862
flat angles P-C4'-P energy: -46.764
tors. eta vs tors. theta energy: -126.596
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1417.042005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.042005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.251917 (E_RNA)
where:
Base-Base interactions energy: -995.411
where: short stacking energy: -414.630
Base-Backbone interact. energy: -1.711
local terms energy: -425.130004
where:
bonds (distance) C4'-P energy: -86.381
bonds (distance) P-C4' energy: -80.369
flat angles C4'-P-C4' energy: -80.733
flat angles P-C4'-P energy: -66.204
tors. eta vs tors. theta energy: -111.444
Dist. restrs. and SS energy: 5.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -1363.553436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.553436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.118503 (E_RNA)
where:
Base-Base interactions energy: -997.284
where: short stacking energy: -431.662
Base-Backbone interact. energy: -0.499
local terms energy: -374.334800
where:
bonds (distance) C4'-P energy: -66.216
bonds (distance) P-C4' energy: -68.991
flat angles C4'-P-C4' energy: -85.670
flat angles P-C4'-P energy: -43.938
tors. eta vs tors. theta energy: -109.520
Dist. restrs. and SS energy: 8.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -1335.179586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.179586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.299964 (E_RNA)
where:
Base-Base interactions energy: -936.870
where: short stacking energy: -384.777
Base-Backbone interact. energy: -0.474
local terms energy: -399.955833
where:
bonds (distance) C4'-P energy: -68.432
bonds (distance) P-C4' energy: -86.593
flat angles C4'-P-C4' energy: -85.638
flat angles P-C4'-P energy: -49.245
tors. eta vs tors. theta energy: -110.049
Dist. restrs. and SS energy: 2.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -1200.872921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.872921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.495714 (E_RNA)
where:
Base-Base interactions energy: -862.507
where: short stacking energy: -350.234
Base-Backbone interact. energy: -3.183
local terms energy: -356.805888
where:
bonds (distance) C4'-P energy: -70.535
bonds (distance) P-C4' energy: -68.407
flat angles C4'-P-C4' energy: -85.510
flat angles P-C4'-P energy: -40.015
tors. eta vs tors. theta energy: -92.339
Dist. restrs. and SS energy: 21.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -1233.432614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.432614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.994985 (E_RNA)
where:
Base-Base interactions energy: -902.950
where: short stacking energy: -377.326
Base-Backbone interact. energy: -0.603
local terms energy: -332.442121
where:
bonds (distance) C4'-P energy: -54.622
bonds (distance) P-C4' energy: -60.999
flat angles C4'-P-C4' energy: -57.895
flat angles P-C4'-P energy: -60.669
tors. eta vs tors. theta energy: -98.257
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1705.513221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.513221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.956847 (E_RNA)
where:
Base-Base interactions energy: -1210.573
where: short stacking energy: -510.586
Base-Backbone interact. energy: 0.522
local terms energy: -496.905330
where:
bonds (distance) C4'-P energy: -87.671
bonds (distance) P-C4' energy: -90.709
flat angles C4'-P-C4' energy: -104.065
flat angles P-C4'-P energy: -65.522
tors. eta vs tors. theta energy: -148.939
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1634.002668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.002668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.316134 (E_RNA)
where:
Base-Base interactions energy: -1144.948
where: short stacking energy: -491.157
Base-Backbone interact. energy: -2.986
local terms energy: -487.382398
where:
bonds (distance) C4'-P energy: -92.517
bonds (distance) P-C4' energy: -89.870
flat angles C4'-P-C4' energy: -96.685
flat angles P-C4'-P energy: -69.273
tors. eta vs tors. theta energy: -139.037
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1600.501610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.833747 (E_RNA)
where:
Base-Base interactions energy: -1114.808
where: short stacking energy: -477.370
Base-Backbone interact. energy: -0.401
local terms energy: -486.625401
where:
bonds (distance) C4'-P energy: -90.910
bonds (distance) P-C4' energy: -90.596
flat angles C4'-P-C4' energy: -98.212
flat angles P-C4'-P energy: -71.588
tors. eta vs tors. theta energy: -135.319
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1526.054268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.054268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.727492 (E_RNA)
where:
Base-Base interactions energy: -1057.823
where: short stacking energy: -445.754
Base-Backbone interact. energy: -3.167
local terms energy: -467.736669
where:
bonds (distance) C4'-P energy: -77.913
bonds (distance) P-C4' energy: -90.240
flat angles C4'-P-C4' energy: -105.184
flat angles P-C4'-P energy: -63.099
tors. eta vs tors. theta energy: -131.300
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1477.945767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.945767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.769512 (E_RNA)
where:
Base-Base interactions energy: -1024.353
where: short stacking energy: -429.518
Base-Backbone interact. energy: -2.078
local terms energy: -452.337639
where:
bonds (distance) C4'-P energy: -80.560
bonds (distance) P-C4' energy: -83.972
flat angles C4'-P-C4' energy: -100.404
flat angles P-C4'-P energy: -67.280
tors. eta vs tors. theta energy: -120.123
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -1423.544172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.544172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.576696 (E_RNA)
where:
Base-Base interactions energy: -993.363
where: short stacking energy: -415.702
Base-Backbone interact. energy: 0.479
local terms energy: -435.692838
where:
bonds (distance) C4'-P energy: -77.940
bonds (distance) P-C4' energy: -92.919
flat angles C4'-P-C4' energy: -95.016
flat angles P-C4'-P energy: -58.004
tors. eta vs tors. theta energy: -111.814
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -1370.736991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.736991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.294530 (E_RNA)
where:
Base-Base interactions energy: -974.054
where: short stacking energy: -428.643
Base-Backbone interact. energy: -0.722
local terms energy: -397.518341
where:
bonds (distance) C4'-P energy: -76.590
bonds (distance) P-C4' energy: -63.458
flat angles C4'-P-C4' energy: -89.174
flat angles P-C4'-P energy: -58.004
tors. eta vs tors. theta energy: -110.292
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -1326.423981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.423981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.973625 (E_RNA)
where:
Base-Base interactions energy: -950.889
where: short stacking energy: -394.899
Base-Backbone interact. energy: -1.979
local terms energy: -376.105719
where:
bonds (distance) C4'-P energy: -63.864
bonds (distance) P-C4' energy: -72.108
flat angles C4'-P-C4' energy: -86.689
flat angles P-C4'-P energy: -48.914
tors. eta vs tors. theta energy: -104.532
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -1159.209675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.209675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.439504 (E_RNA)
where:
Base-Base interactions energy: -827.081
where: short stacking energy: -338.697
Base-Backbone interact. energy: 0.700
local terms energy: -349.058500
where:
bonds (distance) C4'-P energy: -67.645
bonds (distance) P-C4' energy: -58.071
flat angles C4'-P-C4' energy: -82.012
flat angles P-C4'-P energy: -56.571
tors. eta vs tors. theta energy: -84.760
Dist. restrs. and SS energy: 16.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -1273.429818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.429818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.211557 (E_RNA)
where:
Base-Base interactions energy: -886.118
where: short stacking energy: -388.071
Base-Backbone interact. energy: -1.493
local terms energy: -389.600532
where:
bonds (distance) C4'-P energy: -78.489
bonds (distance) P-C4' energy: -81.700
flat angles C4'-P-C4' energy: -77.375
flat angles P-C4'-P energy: -53.326
tors. eta vs tors. theta energy: -98.710
Dist. restrs. and SS energy: 3.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1702.462150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.462150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.497962 (E_RNA)
where:
Base-Base interactions energy: -1188.259
where: short stacking energy: -510.555
Base-Backbone interact. energy: -1.575
local terms energy: -514.664290
where:
bonds (distance) C4'-P energy: -89.189
bonds (distance) P-C4' energy: -95.725
flat angles C4'-P-C4' energy: -109.761
flat angles P-C4'-P energy: -70.733
tors. eta vs tors. theta energy: -149.257
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1656.356874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.356874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.863911 (E_RNA)
where:
Base-Base interactions energy: -1147.156
where: short stacking energy: -480.825
Base-Backbone interact. energy: -3.687
local terms energy: -507.020782
where:
bonds (distance) C4'-P energy: -96.476
bonds (distance) P-C4' energy: -92.877
flat angles C4'-P-C4' energy: -111.383
flat angles P-C4'-P energy: -70.643
tors. eta vs tors. theta energy: -135.642
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1615.055366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.055366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.004630 (E_RNA)
where:
Base-Base interactions energy: -1126.212
where: short stacking energy: -469.782
Base-Backbone interact. energy: -1.384
local terms energy: -489.408990
where:
bonds (distance) C4'-P energy: -87.113
bonds (distance) P-C4' energy: -95.788
flat angles C4'-P-C4' energy: -100.346
flat angles P-C4'-P energy: -79.877
tors. eta vs tors. theta energy: -126.285
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1545.662543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.662543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.316780 (E_RNA)
where:
Base-Base interactions energy: -1088.813
where: short stacking energy: -467.962
Base-Backbone interact. energy: -1.367
local terms energy: -456.137176
where:
bonds (distance) C4'-P energy: -82.433
bonds (distance) P-C4' energy: -85.815
flat angles C4'-P-C4' energy: -88.687
flat angles P-C4'-P energy: -67.445
tors. eta vs tors. theta energy: -131.758
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1471.711755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.711755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.346008 (E_RNA)
where:
Base-Base interactions energy: -1024.110
where: short stacking energy: -438.486
Base-Backbone interact. energy: -1.465
local terms energy: -448.770860
where:
bonds (distance) C4'-P energy: -81.640
bonds (distance) P-C4' energy: -87.871
flat angles C4'-P-C4' energy: -99.269
flat angles P-C4'-P energy: -63.409
tors. eta vs tors. theta energy: -116.582
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1425.543407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.543407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.631266 (E_RNA)
where:
Base-Base interactions energy: -977.001
where: short stacking energy: -407.875
Base-Backbone interact. energy: -5.216
local terms energy: -447.414251
where:
bonds (distance) C4'-P energy: -81.826
bonds (distance) P-C4' energy: -83.809
flat angles C4'-P-C4' energy: -91.384
flat angles P-C4'-P energy: -75.042
tors. eta vs tors. theta energy: -115.353
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -1442.970153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.970153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.926295 (E_RNA)
where:
Base-Base interactions energy: -1027.843
where: short stacking energy: -420.229
Base-Backbone interact. energy: -1.564
local terms energy: -414.519708
where:
bonds (distance) C4'-P energy: -78.779
bonds (distance) P-C4' energy: -66.529
flat angles C4'-P-C4' energy: -97.679
flat angles P-C4'-P energy: -58.947
tors. eta vs tors. theta energy: -112.586
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -1303.137027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.137027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.722715 (E_RNA)
where:
Base-Base interactions energy: -902.814
where: short stacking energy: -383.784
Base-Backbone interact. energy: -3.059
local terms energy: -401.849852
where:
bonds (distance) C4'-P energy: -74.327
bonds (distance) P-C4' energy: -75.944
flat angles C4'-P-C4' energy: -89.205
flat angles P-C4'-P energy: -50.801
tors. eta vs tors. theta energy: -111.573
Dist. restrs. and SS energy: 4.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -1166.682044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.682044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.850301 (E_RNA)
where:
Base-Base interactions energy: -842.074
where: short stacking energy: -339.424
Base-Backbone interact. energy: 1.004
local terms energy: -333.780246
where:
bonds (distance) C4'-P energy: -66.264
bonds (distance) P-C4' energy: -77.176
flat angles C4'-P-C4' energy: -71.768
flat angles P-C4'-P energy: -40.033
tors. eta vs tors. theta energy: -78.539
Dist. restrs. and SS energy: 8.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -1286.280877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.280877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.616990 (E_RNA)
where:
Base-Base interactions energy: -918.942
where: short stacking energy: -384.692
Base-Backbone interact. energy: 3.358
local terms energy: -373.033050
where:
bonds (distance) C4'-P energy: -65.412
bonds (distance) P-C4' energy: -75.946
flat angles C4'-P-C4' energy: -75.855
flat angles P-C4'-P energy: -51.745
tors. eta vs tors. theta energy: -104.076
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1691.538784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.538784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.021236 (E_RNA)
where:
Base-Base interactions energy: -1179.541
where: short stacking energy: -507.476
Base-Backbone interact. energy: -1.557
local terms energy: -511.922684
where:
bonds (distance) C4'-P energy: -92.979
bonds (distance) P-C4' energy: -83.991
flat angles C4'-P-C4' energy: -107.540
flat angles P-C4'-P energy: -79.709
tors. eta vs tors. theta energy: -147.704
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1630.777587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.777587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.300123 (E_RNA)
where:
Base-Base interactions energy: -1149.957
where: short stacking energy: -489.323
Base-Backbone interact. energy: -2.803
local terms energy: -479.540778
where:
bonds (distance) C4'-P energy: -88.704
bonds (distance) P-C4' energy: -96.410
flat angles C4'-P-C4' energy: -92.152
flat angles P-C4'-P energy: -69.173
tors. eta vs tors. theta energy: -133.101
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1599.076586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.076586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.531083 (E_RNA)
where:
Base-Base interactions energy: -1117.645
where: short stacking energy: -480.935
Base-Backbone interact. energy: -1.490
local terms energy: -482.395827
where:
bonds (distance) C4'-P energy: -80.236
bonds (distance) P-C4' energy: -85.973
flat angles C4'-P-C4' energy: -105.345
flat angles P-C4'-P energy: -74.107
tors. eta vs tors. theta energy: -136.736
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1535.240192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.240192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.214055 (E_RNA)
where:
Base-Base interactions energy: -1092.654
where: short stacking energy: -468.779
Base-Backbone interact. energy: -0.675
local terms energy: -445.885145
where:
bonds (distance) C4'-P energy: -81.257
bonds (distance) P-C4' energy: -78.790
flat angles C4'-P-C4' energy: -99.847
flat angles P-C4'-P energy: -58.133
tors. eta vs tors. theta energy: -127.858
Dist. restrs. and SS energy: 3.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1485.858761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.214250 (E_RNA)
where:
Base-Base interactions energy: -1037.064
where: short stacking energy: -451.426
Base-Backbone interact. energy: -4.154
local terms energy: -445.996289
where:
bonds (distance) C4'-P energy: -79.957
bonds (distance) P-C4' energy: -77.209
flat angles C4'-P-C4' energy: -100.799
flat angles P-C4'-P energy: -60.150
tors. eta vs tors. theta energy: -127.881
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1362.455242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.455242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.239785 (E_RNA)
where:
Base-Base interactions energy: -956.600
where: short stacking energy: -423.164
Base-Backbone interact. energy: -1.762
local terms energy: -408.877425
where:
bonds (distance) C4'-P energy: -88.790
bonds (distance) P-C4' energy: -69.208
flat angles C4'-P-C4' energy: -88.613
flat angles P-C4'-P energy: -56.776
tors. eta vs tors. theta energy: -105.490
Dist. restrs. and SS energy: 4.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -1376.345536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.345536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.602547 (E_RNA)
where:
Base-Base interactions energy: -961.233
where: short stacking energy: -402.870
Base-Backbone interact. energy: 1.032
local terms energy: -423.401016
where:
bonds (distance) C4'-P energy: -71.748
bonds (distance) P-C4' energy: -85.476
flat angles C4'-P-C4' energy: -97.152
flat angles P-C4'-P energy: -60.571
tors. eta vs tors. theta energy: -108.454
Dist. restrs. and SS energy: 7.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -1350.129772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.129772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.494473 (E_RNA)
where:
Base-Base interactions energy: -924.856
where: short stacking energy: -387.185
Base-Backbone interact. energy: -2.051
local terms energy: -424.587901
where:
bonds (distance) C4'-P energy: -84.380
bonds (distance) P-C4' energy: -75.785
flat angles C4'-P-C4' energy: -97.738
flat angles P-C4'-P energy: -57.231
tors. eta vs tors. theta energy: -109.454
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -1274.917169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.917169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.558390 (E_RNA)
where:
Base-Base interactions energy: -885.992
where: short stacking energy: -371.301
Base-Backbone interact. energy: -0.233
local terms energy: -390.333244
where:
bonds (distance) C4'-P energy: -64.500
bonds (distance) P-C4' energy: -85.946
flat angles C4'-P-C4' energy: -88.467
flat angles P-C4'-P energy: -51.154
tors. eta vs tors. theta energy: -100.267
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -1162.288053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.288053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.323287 (E_RNA)
where:
Base-Base interactions energy: -826.906
where: short stacking energy: -334.989
Base-Backbone interact. energy: 2.527
local terms energy: -344.943587
where:
bonds (distance) C4'-P energy: -72.086
bonds (distance) P-C4' energy: -59.865
flat angles C4'-P-C4' energy: -79.737
flat angles P-C4'-P energy: -53.790
tors. eta vs tors. theta energy: -79.465
Dist. restrs. and SS energy: 7.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1701.124461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.124461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.831790 (E_RNA)
where:
Base-Base interactions energy: -1191.254
where: short stacking energy: -517.432
Base-Backbone interact. energy: -1.915
local terms energy: -509.662558
where:
bonds (distance) C4'-P energy: -85.402
bonds (distance) P-C4' energy: -93.398
flat angles C4'-P-C4' energy: -106.655
flat angles P-C4'-P energy: -76.527
tors. eta vs tors. theta energy: -147.680
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1647.697097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.697097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.769702 (E_RNA)
where:
Base-Base interactions energy: -1160.772
where: short stacking energy: -501.112
Base-Backbone interact. energy: -0.276
local terms energy: -490.721433
where:
bonds (distance) C4'-P energy: -82.914
bonds (distance) P-C4' energy: -102.028
flat angles C4'-P-C4' energy: -96.358
flat angles P-C4'-P energy: -70.084
tors. eta vs tors. theta energy: -139.337
Dist. restrs. and SS energy: 4.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1584.406100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.406100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.548686 (E_RNA)
where:
Base-Base interactions energy: -1125.564
where: short stacking energy: -480.464
Base-Backbone interact. energy: -2.452
local terms energy: -458.533318
where:
bonds (distance) C4'-P energy: -85.857
bonds (distance) P-C4' energy: -93.676
flat angles C4'-P-C4' energy: -85.789
flat angles P-C4'-P energy: -59.383
tors. eta vs tors. theta energy: -133.829
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1531.474759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.474759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.600793 (E_RNA)
where:
Base-Base interactions energy: -1073.794
where: short stacking energy: -464.672
Base-Backbone interact. energy: 0.106
local terms energy: -458.913413
where:
bonds (distance) C4'-P energy: -89.250
bonds (distance) P-C4' energy: -76.646
flat angles C4'-P-C4' energy: -94.384
flat angles P-C4'-P energy: -63.260
tors. eta vs tors. theta energy: -135.373
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1464.363450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.363450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.197897 (E_RNA)
where:
Base-Base interactions energy: -1010.560
where: short stacking energy: -420.623
Base-Backbone interact. energy: -1.721
local terms energy: -453.916698
where:
bonds (distance) C4'-P energy: -84.079
bonds (distance) P-C4' energy: -78.572
flat angles C4'-P-C4' energy: -100.788
flat angles P-C4'-P energy: -66.626
tors. eta vs tors. theta energy: -123.852
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -1400.794089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.794089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.976336 (E_RNA)
where:
Base-Base interactions energy: -994.361
where: short stacking energy: -419.499
Base-Backbone interact. energy: -1.546
local terms energy: -412.069094
where:
bonds (distance) C4'-P energy: -77.598
bonds (distance) P-C4' energy: -76.572
flat angles C4'-P-C4' energy: -86.614
flat angles P-C4'-P energy: -55.153
tors. eta vs tors. theta energy: -116.131
Dist. restrs. and SS energy: 7.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1380.251760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.251760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.458231 (E_RNA)
where:
Base-Base interactions energy: -974.246
where: short stacking energy: -422.592
Base-Backbone interact. energy: -1.628
local terms energy: -405.584337
where:
bonds (distance) C4'-P energy: -81.737
bonds (distance) P-C4' energy: -72.426
flat angles C4'-P-C4' energy: -92.521
flat angles P-C4'-P energy: -48.334
tors. eta vs tors. theta energy: -110.566
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -1314.745031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.745031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.626087 (E_RNA)
where:
Base-Base interactions energy: -932.115
where: short stacking energy: -388.626
Base-Backbone interact. energy: 0.321
local terms energy: -384.832029
where:
bonds (distance) C4'-P energy: -68.411
bonds (distance) P-C4' energy: -71.309
flat angles C4'-P-C4' energy: -83.942
flat angles P-C4'-P energy: -63.577
tors. eta vs tors. theta energy: -97.593
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -1268.808604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.808604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.166550 (E_RNA)
where:
Base-Base interactions energy: -900.740
where: short stacking energy: -385.883
Base-Backbone interact. energy: -0.774
local terms energy: -369.652180
where:
bonds (distance) C4'-P energy: -73.015
bonds (distance) P-C4' energy: -72.683
flat angles C4'-P-C4' energy: -73.959
flat angles P-C4'-P energy: -43.368
tors. eta vs tors. theta energy: -106.627
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -1137.127071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.127071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.775633 (E_RNA)
where:
Base-Base interactions energy: -791.637
where: short stacking energy: -328.561
Base-Backbone interact. energy: 0.370
local terms energy: -351.508386
where:
bonds (distance) C4'-P energy: -76.111
bonds (distance) P-C4' energy: -78.635
flat angles C4'-P-C4' energy: -77.436
flat angles P-C4'-P energy: -41.502
tors. eta vs tors. theta energy: -77.825
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1701.955915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.955915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.720299 (E_RNA)
where:
Base-Base interactions energy: -1196.427
where: short stacking energy: -508.917
Base-Backbone interact. energy: -1.218
local terms energy: -506.075367
where:
bonds (distance) C4'-P energy: -90.836
bonds (distance) P-C4' energy: -93.960
flat angles C4'-P-C4' energy: -106.119
flat angles P-C4'-P energy: -65.392
tors. eta vs tors. theta energy: -149.769
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1636.346396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.346396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.030011 (E_RNA)
where:
Base-Base interactions energy: -1147.574
where: short stacking energy: -495.657
Base-Backbone interact. energy: -2.339
local terms energy: -488.116510
where:
bonds (distance) C4'-P energy: -82.891
bonds (distance) P-C4' energy: -91.438
flat angles C4'-P-C4' energy: -101.716
flat angles P-C4'-P energy: -68.950
tors. eta vs tors. theta energy: -143.122
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1617.504312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.504312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.199625 (E_RNA)
where:
Base-Base interactions energy: -1167.132
where: short stacking energy: -498.910
Base-Backbone interact. energy: -1.141
local terms energy: -451.926200
where:
bonds (distance) C4'-P energy: -69.476
bonds (distance) P-C4' energy: -88.506
flat angles C4'-P-C4' energy: -99.172
flat angles P-C4'-P energy: -58.628
tors. eta vs tors. theta energy: -136.144
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1511.788579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.788579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.076301 (E_RNA)
where:
Base-Base interactions energy: -1051.618
where: short stacking energy: -444.633
Base-Backbone interact. energy: -1.027
local terms energy: -461.430657
where:
bonds (distance) C4'-P energy: -87.016
bonds (distance) P-C4' energy: -87.008
flat angles C4'-P-C4' energy: -97.633
flat angles P-C4'-P energy: -68.526
tors. eta vs tors. theta energy: -121.247
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1479.662970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.662970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.608978 (E_RNA)
where:
Base-Base interactions energy: -1034.046
where: short stacking energy: -450.687
Base-Backbone interact. energy: -1.284
local terms energy: -447.278039
where:
bonds (distance) C4'-P energy: -74.686
bonds (distance) P-C4' energy: -83.064
flat angles C4'-P-C4' energy: -101.823
flat angles P-C4'-P energy: -62.124
tors. eta vs tors. theta energy: -125.581
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -1441.295768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.295768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.763124 (E_RNA)
where:
Base-Base interactions energy: -1040.143
where: short stacking energy: -433.698
Base-Backbone interact. energy: 3.790
local terms energy: -412.410169
where:
bonds (distance) C4'-P energy: -74.716
bonds (distance) P-C4' energy: -62.729
flat angles C4'-P-C4' energy: -91.661
flat angles P-C4'-P energy: -64.577
tors. eta vs tors. theta energy: -118.726
Dist. restrs. and SS energy: 7.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -1370.971547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.971547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.802436 (E_RNA)
where:
Base-Base interactions energy: -952.609
where: short stacking energy: -410.576
Base-Backbone interact. energy: -2.483
local terms energy: -417.710469
where:
bonds (distance) C4'-P energy: -83.096
bonds (distance) P-C4' energy: -67.466
flat angles C4'-P-C4' energy: -96.193
flat angles P-C4'-P energy: -55.932
tors. eta vs tors. theta energy: -115.023
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -1302.335723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.335723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.888895 (E_RNA)
where:
Base-Base interactions energy: -920.014
where: short stacking energy: -394.689
Base-Backbone interact. energy: -1.672
local terms energy: -384.203080
where:
bonds (distance) C4'-P energy: -81.373
bonds (distance) P-C4' energy: -73.144
flat angles C4'-P-C4' energy: -83.524
flat angles P-C4'-P energy: -44.187
tors. eta vs tors. theta energy: -101.976
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -1286.405768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.405768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.918318 (E_RNA)
where:
Base-Base interactions energy: -888.191
where: short stacking energy: -340.886
Base-Backbone interact. energy: 0.697
local terms energy: -400.424235
where:
bonds (distance) C4'-P energy: -86.117
bonds (distance) P-C4' energy: -78.734
flat angles C4'-P-C4' energy: -75.333
flat angles P-C4'-P energy: -57.960
tors. eta vs tors. theta energy: -102.281
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -1154.728822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.728822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.175147 (E_RNA)
where:
Base-Base interactions energy: -808.916
where: short stacking energy: -344.225
Base-Backbone interact. energy: -1.605
local terms energy: -347.654227
where:
bonds (distance) C4'-P energy: -61.594
bonds (distance) P-C4' energy: -83.883
flat angles C4'-P-C4' energy: -83.556
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -68.963
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1693.744482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.206223 (E_RNA)
where:
Base-Base interactions energy: -1183.314
where: short stacking energy: -496.347
Base-Backbone interact. energy: -2.733
local terms energy: -510.159928
where:
bonds (distance) C4'-P energy: -89.354
bonds (distance) P-C4' energy: -95.472
flat angles C4'-P-C4' energy: -99.177
flat angles P-C4'-P energy: -82.015
tors. eta vs tors. theta energy: -144.141
Dist. restrs. and SS energy: 2.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1593.956874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.956874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.983783 (E_RNA)
where:
Base-Base interactions energy: -1114.892
where: short stacking energy: -498.575
Base-Backbone interact. energy: -2.439
local terms energy: -479.652390
where:
bonds (distance) C4'-P energy: -80.009
bonds (distance) P-C4' energy: -89.359
flat angles C4'-P-C4' energy: -92.069
flat angles P-C4'-P energy: -70.235
tors. eta vs tors. theta energy: -147.981
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1636.309436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.309436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.383253 (E_RNA)
where:
Base-Base interactions energy: -1147.720
where: short stacking energy: -482.934
Base-Backbone interact. energy: -1.202
local terms energy: -489.461761
where:
bonds (distance) C4'-P energy: -96.171
bonds (distance) P-C4' energy: -73.366
flat angles C4'-P-C4' energy: -111.858
flat angles P-C4'-P energy: -62.229
tors. eta vs tors. theta energy: -145.838
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1538.286720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.286720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.202536 (E_RNA)
where:
Base-Base interactions energy: -1068.118
where: short stacking energy: -461.859
Base-Backbone interact. energy: -2.556
local terms energy: -470.528525
where:
bonds (distance) C4'-P energy: -86.976
bonds (distance) P-C4' energy: -80.185
flat angles C4'-P-C4' energy: -103.161
flat angles P-C4'-P energy: -67.795
tors. eta vs tors. theta energy: -132.411
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1431.249149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.249149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.446515 (E_RNA)
where:
Base-Base interactions energy: -998.712
where: short stacking energy: -415.519
Base-Backbone interact. energy: -0.872
local terms energy: -433.861912
where:
bonds (distance) C4'-P energy: -77.722
bonds (distance) P-C4' energy: -69.536
flat angles C4'-P-C4' energy: -98.965
flat angles P-C4'-P energy: -61.511
tors. eta vs tors. theta energy: -126.128
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -1428.152562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.152562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.196847 (E_RNA)
where:
Base-Base interactions energy: -1018.579
where: short stacking energy: -427.233
Base-Backbone interact. energy: -0.355
local terms energy: -415.263066
where:
bonds (distance) C4'-P energy: -58.715
bonds (distance) P-C4' energy: -96.508
flat angles C4'-P-C4' energy: -88.294
flat angles P-C4'-P energy: -48.425
tors. eta vs tors. theta energy: -123.322
Dist. restrs. and SS energy: 6.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -1355.759035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.759035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.253843 (E_RNA)
where:
Base-Base interactions energy: -952.048
where: short stacking energy: -400.957
Base-Backbone interact. energy: -2.397
local terms energy: -402.808393
where:
bonds (distance) C4'-P energy: -83.406
bonds (distance) P-C4' energy: -73.078
flat angles C4'-P-C4' energy: -89.870
flat angles P-C4'-P energy: -48.953
tors. eta vs tors. theta energy: -107.501
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -1298.662296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.662296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.276349 (E_RNA)
where:
Base-Base interactions energy: -930.471
where: short stacking energy: -384.623
Base-Backbone interact. energy: 1.827
local terms energy: -372.632235
where:
bonds (distance) C4'-P energy: -64.747
bonds (distance) P-C4' energy: -69.024
flat angles C4'-P-C4' energy: -69.042
flat angles P-C4'-P energy: -52.690
tors. eta vs tors. theta energy: -117.130
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -1297.582998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.582998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.197748 (E_RNA)
where:
Base-Base interactions energy: -906.553
where: short stacking energy: -374.723
Base-Backbone interact. energy: -0.763
local terms energy: -392.882258
where:
bonds (distance) C4'-P energy: -80.439
bonds (distance) P-C4' energy: -64.792
flat angles C4'-P-C4' energy: -86.088
flat angles P-C4'-P energy: -57.879
tors. eta vs tors. theta energy: -103.684
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -1141.119419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.119419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.782210 (E_RNA)
where:
Base-Base interactions energy: -798.806
where: short stacking energy: -297.867
Base-Backbone interact. energy: 2.073
local terms energy: -349.049145
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -86.427
flat angles C4'-P-C4' energy: -77.240
flat angles P-C4'-P energy: -54.885
tors. eta vs tors. theta energy: -67.260
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1705.999713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.999713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.767313 (E_RNA)
where:
Base-Base interactions energy: -1198.331
where: short stacking energy: -491.363
Base-Backbone interact. energy: 0.698
local terms energy: -510.134025
where:
bonds (distance) C4'-P energy: -100.097
bonds (distance) P-C4' energy: -92.524
flat angles C4'-P-C4' energy: -97.854
flat angles P-C4'-P energy: -66.479
tors. eta vs tors. theta energy: -153.180
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1647.122906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.122906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.602907 (E_RNA)
where:
Base-Base interactions energy: -1158.595
where: short stacking energy: -490.401
Base-Backbone interact. energy: -1.185
local terms energy: -488.822449
where:
bonds (distance) C4'-P energy: -89.670
bonds (distance) P-C4' energy: -89.615
flat angles C4'-P-C4' energy: -98.761
flat angles P-C4'-P energy: -72.077
tors. eta vs tors. theta energy: -138.700
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1616.607162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.607162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.504756 (E_RNA)
where:
Base-Base interactions energy: -1137.392
where: short stacking energy: -493.825
Base-Backbone interact. energy: -1.442
local terms energy: -479.671030
where:
bonds (distance) C4'-P energy: -79.620
bonds (distance) P-C4' energy: -90.810
flat angles C4'-P-C4' energy: -106.006
flat angles P-C4'-P energy: -64.459
tors. eta vs tors. theta energy: -138.776
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1569.098531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.098531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.831858 (E_RNA)
where:
Base-Base interactions energy: -1092.561
where: short stacking energy: -468.438
Base-Backbone interact. energy: 3.966
local terms energy: -483.236614
where:
bonds (distance) C4'-P energy: -79.046
bonds (distance) P-C4' energy: -92.753
flat angles C4'-P-C4' energy: -109.003
flat angles P-C4'-P energy: -77.660
tors. eta vs tors. theta energy: -124.774
Dist. restrs. and SS energy: 2.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1448.088377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.088377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.965709 (E_RNA)
where:
Base-Base interactions energy: -1016.582
where: short stacking energy: -431.577
Base-Backbone interact. energy: -0.700
local terms energy: -432.683315
where:
bonds (distance) C4'-P energy: -82.463
bonds (distance) P-C4' energy: -77.327
flat angles C4'-P-C4' energy: -91.024
flat angles P-C4'-P energy: -61.896
tors. eta vs tors. theta energy: -119.973
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1444.708751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.708751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.528458 (E_RNA)
where:
Base-Base interactions energy: -1028.221
where: short stacking energy: -429.514
Base-Backbone interact. energy: -0.265
local terms energy: -425.043286
where:
bonds (distance) C4'-P energy: -85.494
bonds (distance) P-C4' energy: -75.514
flat angles C4'-P-C4' energy: -89.327
flat angles P-C4'-P energy: -55.184
tors. eta vs tors. theta energy: -119.524
Dist. restrs. and SS energy: 8.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1377.104225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.104225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.378132 (E_RNA)
where:
Base-Base interactions energy: -972.740
where: short stacking energy: -382.990
Base-Backbone interact. energy: -0.698
local terms energy: -405.940083
where:
bonds (distance) C4'-P energy: -85.955
bonds (distance) P-C4' energy: -75.011
flat angles C4'-P-C4' energy: -87.887
flat angles P-C4'-P energy: -58.800
tors. eta vs tors. theta energy: -98.286
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -1297.369351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.369351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.766093 (E_RNA)
where:
Base-Base interactions energy: -890.945
where: short stacking energy: -375.419
Base-Backbone interact. energy: 1.939
local terms energy: -415.759905
where:
bonds (distance) C4'-P energy: -82.011
bonds (distance) P-C4' energy: -74.083
flat angles C4'-P-C4' energy: -80.948
flat angles P-C4'-P energy: -66.036
tors. eta vs tors. theta energy: -112.683
Dist. restrs. and SS energy: 7.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -1311.474817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.474817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.856495 (E_RNA)
where:
Base-Base interactions energy: -950.387
where: short stacking energy: -399.468
Base-Backbone interact. energy: 1.513
local terms energy: -363.982434
where:
bonds (distance) C4'-P energy: -68.565
bonds (distance) P-C4' energy: -56.160
flat angles C4'-P-C4' energy: -83.979
flat angles P-C4'-P energy: -56.483
tors. eta vs tors. theta energy: -98.795
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -1153.058249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.058249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.278822 (E_RNA)
where:
Base-Base interactions energy: -841.202
where: short stacking energy: -308.816
Base-Backbone interact. energy: -1.203
local terms energy: -315.873192
where:
bonds (distance) C4'-P energy: -67.230
bonds (distance) P-C4' energy: -69.290
flat angles C4'-P-C4' energy: -72.158
flat angles P-C4'-P energy: -46.741
tors. eta vs tors. theta energy: -60.454
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1705.094026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.094026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.686715 (E_RNA)
where:
Base-Base interactions energy: -1198.120
where: short stacking energy: -517.647
Base-Backbone interact. energy: -2.143
local terms energy: -506.423660
where:
bonds (distance) C4'-P energy: -87.594
bonds (distance) P-C4' energy: -92.243
flat angles C4'-P-C4' energy: -109.242
flat angles P-C4'-P energy: -69.473
tors. eta vs tors. theta energy: -147.872
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1647.758604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.758604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.245647 (E_RNA)
where:
Base-Base interactions energy: -1165.448
where: short stacking energy: -504.071
Base-Backbone interact. energy: -0.986
local terms energy: -482.811277
where:
bonds (distance) C4'-P energy: -89.053
bonds (distance) P-C4' energy: -77.174
flat angles C4'-P-C4' energy: -105.897
flat angles P-C4'-P energy: -67.501
tors. eta vs tors. theta energy: -143.186
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1605.325830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.728680 (E_RNA)
where:
Base-Base interactions energy: -1098.805
where: short stacking energy: -488.618
Base-Backbone interact. energy: -1.071
local terms energy: -506.852539
where:
bonds (distance) C4'-P energy: -88.591
bonds (distance) P-C4' energy: -101.988
flat angles C4'-P-C4' energy: -109.816
flat angles P-C4'-P energy: -73.648
tors. eta vs tors. theta energy: -132.809
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1526.842662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.842662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.590441 (E_RNA)
where:
Base-Base interactions energy: -1068.944
where: short stacking energy: -464.957
Base-Backbone interact. energy: -1.456
local terms energy: -458.190219
where:
bonds (distance) C4'-P energy: -76.045
bonds (distance) P-C4' energy: -82.978
flat angles C4'-P-C4' energy: -101.792
flat angles P-C4'-P energy: -63.875
tors. eta vs tors. theta energy: -133.501
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1439.554345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.554345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.631976 (E_RNA)
where:
Base-Base interactions energy: -998.369
where: short stacking energy: -436.510
Base-Backbone interact. energy: -0.973
local terms energy: -443.289232
where:
bonds (distance) C4'-P energy: -87.919
bonds (distance) P-C4' energy: -86.368
flat angles C4'-P-C4' energy: -92.319
flat angles P-C4'-P energy: -60.184
tors. eta vs tors. theta energy: -116.500
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -1434.579193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.579193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.399139 (E_RNA)
where:
Base-Base interactions energy: -1030.148
where: short stacking energy: -445.046
Base-Backbone interact. energy: -1.510
local terms energy: -406.740975
where:
bonds (distance) C4'-P energy: -72.525
bonds (distance) P-C4' energy: -67.118
flat angles C4'-P-C4' energy: -93.379
flat angles P-C4'-P energy: -58.861
tors. eta vs tors. theta energy: -114.858
Dist. restrs. and SS energy: 3.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -1336.837075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.837075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.994686 (E_RNA)
where:
Base-Base interactions energy: -949.714
where: short stacking energy: -389.511
Base-Backbone interact. energy: 1.606
local terms energy: -390.887258
where:
bonds (distance) C4'-P energy: -67.940
bonds (distance) P-C4' energy: -83.707
flat angles C4'-P-C4' energy: -81.691
flat angles P-C4'-P energy: -55.340
tors. eta vs tors. theta energy: -102.210
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -1321.948913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.948913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.661273 (E_RNA)
where:
Base-Base interactions energy: -958.078
where: short stacking energy: -394.101
Base-Backbone interact. energy: -1.025
local terms energy: -366.558621
where:
bonds (distance) C4'-P energy: -72.383
bonds (distance) P-C4' energy: -59.830
flat angles C4'-P-C4' energy: -89.086
flat angles P-C4'-P energy: -40.359
tors. eta vs tors. theta energy: -104.900
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -1252.404511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.404511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.772122 (E_RNA)
where:
Base-Base interactions energy: -859.021
where: short stacking energy: -338.960
Base-Backbone interact. energy: -1.561
local terms energy: -397.190495
where:
bonds (distance) C4'-P energy: -74.361
bonds (distance) P-C4' energy: -79.611
flat angles C4'-P-C4' energy: -82.817
flat angles P-C4'-P energy: -67.886
tors. eta vs tors. theta energy: -92.515
Dist. restrs. and SS energy: 5.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -1158.689138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.689138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.531110 (E_RNA)
where:
Base-Base interactions energy: -843.925
where: short stacking energy: -322.691
Base-Backbone interact. energy: -2.206
local terms energy: -315.399954
where:
bonds (distance) C4'-P energy: -56.761
bonds (distance) P-C4' energy: -63.375
flat angles C4'-P-C4' energy: -79.290
flat angles P-C4'-P energy: -45.473
tors. eta vs tors. theta energy: -70.500
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1682.938886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.814652 (E_RNA)
where:
Base-Base interactions energy: -1156.788
where: short stacking energy: -515.406
Base-Backbone interact. energy: -4.922
local terms energy: -523.105164
where:
bonds (distance) C4'-P energy: -95.639
bonds (distance) P-C4' energy: -100.725
flat angles C4'-P-C4' energy: -109.295
flat angles P-C4'-P energy: -73.043
tors. eta vs tors. theta energy: -144.405
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1686.156053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.156053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.002655 (E_RNA)
where:
Base-Base interactions energy: -1169.777
where: short stacking energy: -516.904
Base-Backbone interact. energy: -1.319
local terms energy: -516.906730
where:
bonds (distance) C4'-P energy: -86.837
bonds (distance) P-C4' energy: -85.301
flat angles C4'-P-C4' energy: -119.592
flat angles P-C4'-P energy: -69.721
tors. eta vs tors. theta energy: -155.455
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1583.537774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.537774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.294557 (E_RNA)
where:
Base-Base interactions energy: -1105.172
where: short stacking energy: -466.137
Base-Backbone interact. energy: -1.885
local terms energy: -478.237817
where:
bonds (distance) C4'-P energy: -88.688
bonds (distance) P-C4' energy: -87.509
flat angles C4'-P-C4' energy: -99.040
flat angles P-C4'-P energy: -75.256
tors. eta vs tors. theta energy: -127.745
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1523.643500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.643500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.788502 (E_RNA)
where:
Base-Base interactions energy: -1056.330
where: short stacking energy: -449.878
Base-Backbone interact. energy: -2.779
local terms energy: -466.679046
where:
bonds (distance) C4'-P energy: -90.672
bonds (distance) P-C4' energy: -85.221
flat angles C4'-P-C4' energy: -103.127
flat angles P-C4'-P energy: -65.048
tors. eta vs tors. theta energy: -122.611
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1428.334516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.334516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.535321 (E_RNA)
where:
Base-Base interactions energy: -988.185
where: short stacking energy: -422.424
Base-Backbone interact. energy: -0.895
local terms energy: -440.455146
where:
bonds (distance) C4'-P energy: -75.132
bonds (distance) P-C4' energy: -92.849
flat angles C4'-P-C4' energy: -91.919
flat angles P-C4'-P energy: -65.409
tors. eta vs tors. theta energy: -115.147
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1440.049676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.049676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.315341 (E_RNA)
where:
Base-Base interactions energy: -989.640
where: short stacking energy: -419.799
Base-Backbone interact. energy: -0.947
local terms energy: -452.727969
where:
bonds (distance) C4'-P energy: -89.358
bonds (distance) P-C4' energy: -76.473
flat angles C4'-P-C4' energy: -103.978
flat angles P-C4'-P energy: -52.161
tors. eta vs tors. theta energy: -130.758
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -1380.715513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.715513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.733907 (E_RNA)
where:
Base-Base interactions energy: -1004.649
where: short stacking energy: -445.802
Base-Backbone interact. energy: -2.297
local terms energy: -375.787182
where:
bonds (distance) C4'-P energy: -59.131
bonds (distance) P-C4' energy: -72.699
flat angles C4'-P-C4' energy: -84.193
flat angles P-C4'-P energy: -43.876
tors. eta vs tors. theta energy: -115.888
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -1288.513026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.513026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.227404 (E_RNA)
where:
Base-Base interactions energy: -876.353
where: short stacking energy: -337.863
Base-Backbone interact. energy: 1.997
local terms energy: -416.871469
where:
bonds (distance) C4'-P energy: -89.045
bonds (distance) P-C4' energy: -86.852
flat angles C4'-P-C4' energy: -83.636
flat angles P-C4'-P energy: -51.010
tors. eta vs tors. theta energy: -106.328
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -1255.334164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.334164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.929711 (E_RNA)
where:
Base-Base interactions energy: -911.294
where: short stacking energy: -362.546
Base-Backbone interact. energy: -0.163
local terms energy: -349.472427
where:
bonds (distance) C4'-P energy: -61.010
bonds (distance) P-C4' energy: -72.978
flat angles C4'-P-C4' energy: -82.164
flat angles P-C4'-P energy: -52.878
tors. eta vs tors. theta energy: -80.442
Dist. restrs. and SS energy: 5.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -1165.268783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.268783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.344887 (E_RNA)
where:
Base-Base interactions energy: -838.298
where: short stacking energy: -344.744
Base-Backbone interact. energy: -2.002
local terms energy: -335.044203
where:
bonds (distance) C4'-P energy: -64.389
bonds (distance) P-C4' energy: -57.803
flat angles C4'-P-C4' energy: -79.820
flat angles P-C4'-P energy: -47.689
tors. eta vs tors. theta energy: -85.343
Dist. restrs. and SS energy: 10.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1699.563454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.563454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.667599 (E_RNA)
where:
Base-Base interactions energy: -1189.548
where: short stacking energy: -506.462
Base-Backbone interact. energy: -1.898
local terms energy: -510.221354
where:
bonds (distance) C4'-P energy: -85.781
bonds (distance) P-C4' energy: -96.541
flat angles C4'-P-C4' energy: -105.305
flat angles P-C4'-P energy: -75.055
tors. eta vs tors. theta energy: -147.540
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1670.004405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.004405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.917907 (E_RNA)
where:
Base-Base interactions energy: -1170.875
where: short stacking energy: -516.482
Base-Backbone interact. energy: -1.888
local terms energy: -499.154557
where:
bonds (distance) C4'-P energy: -81.065
bonds (distance) P-C4' energy: -96.012
flat angles C4'-P-C4' energy: -103.752
flat angles P-C4'-P energy: -70.707
tors. eta vs tors. theta energy: -147.619
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1574.526805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.526805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.065165 (E_RNA)
where:
Base-Base interactions energy: -1135.237
where: short stacking energy: -458.696
Base-Backbone interact. energy: 0.801
local terms energy: -441.628349
where:
bonds (distance) C4'-P energy: -76.497
bonds (distance) P-C4' energy: -79.679
flat angles C4'-P-C4' energy: -89.534
flat angles P-C4'-P energy: -63.712
tors. eta vs tors. theta energy: -132.206
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1521.954419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.954419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.612790 (E_RNA)
where:
Base-Base interactions energy: -1074.331
where: short stacking energy: -456.489
Base-Backbone interact. energy: -2.099
local terms energy: -447.182184
where:
bonds (distance) C4'-P energy: -86.118
bonds (distance) P-C4' energy: -76.248
flat angles C4'-P-C4' energy: -92.435
flat angles P-C4'-P energy: -67.076
tors. eta vs tors. theta energy: -125.305
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1422.743839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.743839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.014631 (E_RNA)
where:
Base-Base interactions energy: -996.565
where: short stacking energy: -439.018
Base-Backbone interact. energy: 1.682
local terms energy: -429.131093
where:
bonds (distance) C4'-P energy: -86.899
bonds (distance) P-C4' energy: -75.338
flat angles C4'-P-C4' energy: -83.986
flat angles P-C4'-P energy: -65.282
tors. eta vs tors. theta energy: -117.627
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -1440.154721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.154721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.609813 (E_RNA)
where:
Base-Base interactions energy: -1011.516
where: short stacking energy: -443.424
Base-Backbone interact. energy: -1.391
local terms energy: -428.702130
where:
bonds (distance) C4'-P energy: -84.636
bonds (distance) P-C4' energy: -85.643
flat angles C4'-P-C4' energy: -78.792
flat angles P-C4'-P energy: -66.368
tors. eta vs tors. theta energy: -113.262
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -1393.053617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.053617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.948080 (E_RNA)
where:
Base-Base interactions energy: -943.474
where: short stacking energy: -408.019
Base-Backbone interact. energy: -1.298
local terms energy: -450.176204
where:
bonds (distance) C4'-P energy: -81.901
bonds (distance) P-C4' energy: -84.804
flat angles C4'-P-C4' energy: -100.656
flat angles P-C4'-P energy: -61.187
tors. eta vs tors. theta energy: -121.628
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -1295.692788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.425107 (E_RNA)
where:
Base-Base interactions energy: -904.429
where: short stacking energy: -376.960
Base-Backbone interact. energy: -1.634
local terms energy: -393.362287
where:
bonds (distance) C4'-P energy: -66.285
bonds (distance) P-C4' energy: -89.586
flat angles C4'-P-C4' energy: -70.695
flat angles P-C4'-P energy: -69.083
tors. eta vs tors. theta energy: -97.715
Dist. restrs. and SS energy: 3.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -1266.997678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.997678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.207603 (E_RNA)
where:
Base-Base interactions energy: -892.959
where: short stacking energy: -360.467
Base-Backbone interact. energy: -1.879
local terms energy: -377.369511
where:
bonds (distance) C4'-P energy: -66.761
bonds (distance) P-C4' energy: -71.822
flat angles C4'-P-C4' energy: -86.894
flat angles P-C4'-P energy: -57.945
tors. eta vs tors. theta energy: -93.947
Dist. restrs. and SS energy: 5.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -1164.219706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.219706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.216859 (E_RNA)
where:
Base-Base interactions energy: -814.494
where: short stacking energy: -357.737
Base-Backbone interact. energy: 0.879
local terms energy: -360.601935
where:
bonds (distance) C4'-P energy: -77.380
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -75.506
flat angles P-C4'-P energy: -54.003
tors. eta vs tors. theta energy: -92.398
Dist. restrs. and SS energy: 9.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1681.332818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.332818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.145261 (E_RNA)
where:
Base-Base interactions energy: -1184.753
where: short stacking energy: -499.938
Base-Backbone interact. energy: -2.394
local terms energy: -495.998565
where:
bonds (distance) C4'-P energy: -87.647
bonds (distance) P-C4' energy: -91.865
flat angles C4'-P-C4' energy: -103.468
flat angles P-C4'-P energy: -59.558
tors. eta vs tors. theta energy: -153.461
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1658.060089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.060089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.000770 (E_RNA)
where:
Base-Base interactions energy: -1173.220
where: short stacking energy: -503.206
Base-Backbone interact. energy: 0.739
local terms energy: -487.520289
where:
bonds (distance) C4'-P energy: -83.098
bonds (distance) P-C4' energy: -89.494
flat angles C4'-P-C4' energy: -102.773
flat angles P-C4'-P energy: -65.607
tors. eta vs tors. theta energy: -146.549
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1614.680380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.680380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.000333 (E_RNA)
where:
Base-Base interactions energy: -1137.102
where: short stacking energy: -478.111
Base-Backbone interact. energy: -1.618
local terms energy: -479.280394
where:
bonds (distance) C4'-P energy: -81.097
bonds (distance) P-C4' energy: -93.929
flat angles C4'-P-C4' energy: -94.712
flat angles P-C4'-P energy: -66.712
tors. eta vs tors. theta energy: -142.830
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1532.247011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.247011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.114304 (E_RNA)
where:
Base-Base interactions energy: -1065.908
where: short stacking energy: -451.752
Base-Backbone interact. energy: 0.436
local terms energy: -468.642442
where:
bonds (distance) C4'-P energy: -82.668
bonds (distance) P-C4' energy: -86.663
flat angles C4'-P-C4' energy: -103.977
flat angles P-C4'-P energy: -72.690
tors. eta vs tors. theta energy: -122.645
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1462.352915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.476193 (E_RNA)
where:
Base-Base interactions energy: -1035.789
where: short stacking energy: -451.771
Base-Backbone interact. energy: -1.991
local terms energy: -426.696552
where:
bonds (distance) C4'-P energy: -77.945
bonds (distance) P-C4' energy: -74.522
flat angles C4'-P-C4' energy: -95.417
flat angles P-C4'-P energy: -54.780
tors. eta vs tors. theta energy: -124.032
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1416.270066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.270066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.540510 (E_RNA)
where:
Base-Base interactions energy: -1011.437
where: short stacking energy: -428.665
Base-Backbone interact. energy: -1.485
local terms energy: -404.617973
where:
bonds (distance) C4'-P energy: -70.444
bonds (distance) P-C4' energy: -72.274
flat angles C4'-P-C4' energy: -97.217
flat angles P-C4'-P energy: -52.104
tors. eta vs tors. theta energy: -112.579
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -1366.633040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.633040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.478074 (E_RNA)
where:
Base-Base interactions energy: -939.381
where: short stacking energy: -389.420
Base-Backbone interact. energy: -0.079
local terms energy: -429.018219
where:
bonds (distance) C4'-P energy: -87.690
bonds (distance) P-C4' energy: -88.023
flat angles C4'-P-C4' energy: -88.628
flat angles P-C4'-P energy: -63.166
tors. eta vs tors. theta energy: -101.511
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -1291.295099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.295099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.059770 (E_RNA)
where:
Base-Base interactions energy: -925.348
where: short stacking energy: -387.118
Base-Backbone interact. energy: 0.983
local terms energy: -369.694842
where:
bonds (distance) C4'-P energy: -59.042
bonds (distance) P-C4' energy: -85.057
flat angles C4'-P-C4' energy: -79.058
flat angles P-C4'-P energy: -49.957
tors. eta vs tors. theta energy: -96.581
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -1199.168381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.168381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.379629 (E_RNA)
where:
Base-Base interactions energy: -840.407
where: short stacking energy: -339.078
Base-Backbone interact. energy: -5.221
local terms energy: -360.752160
where:
bonds (distance) C4'-P energy: -72.947
bonds (distance) P-C4' energy: -76.043
flat angles C4'-P-C4' energy: -72.488
flat angles P-C4'-P energy: -54.823
tors. eta vs tors. theta energy: -84.451
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -1254.250046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.250046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.823862 (E_RNA)
where:
Base-Base interactions energy: -887.345
where: short stacking energy: -359.681
Base-Backbone interact. energy: -2.808
local terms energy: -366.670505
where:
bonds (distance) C4'-P energy: -69.389
bonds (distance) P-C4' energy: -67.022
flat angles C4'-P-C4' energy: -79.053
flat angles P-C4'-P energy: -51.179
tors. eta vs tors. theta energy: -100.027
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1667.907566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.907566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.062525 (E_RNA)
where:
Base-Base interactions energy: -1179.361
where: short stacking energy: -504.925
Base-Backbone interact. energy: -1.503
local terms energy: -489.198628
where:
bonds (distance) C4'-P energy: -77.927
bonds (distance) P-C4' energy: -94.965
flat angles C4'-P-C4' energy: -105.392
flat angles P-C4'-P energy: -69.615
tors. eta vs tors. theta energy: -141.300
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1682.282155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.282155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.672492 (E_RNA)
where:
Base-Base interactions energy: -1180.815
where: short stacking energy: -515.598
Base-Backbone interact. energy: -1.899
local terms energy: -500.958640
where:
bonds (distance) C4'-P energy: -80.880
bonds (distance) P-C4' energy: -96.048
flat angles C4'-P-C4' energy: -107.181
flat angles P-C4'-P energy: -66.037
tors. eta vs tors. theta energy: -150.813
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1605.918270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.918270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.674308 (E_RNA)
where:
Base-Base interactions energy: -1129.691
where: short stacking energy: -471.234
Base-Backbone interact. energy: -2.430
local terms energy: -475.553813
where:
bonds (distance) C4'-P energy: -87.140
bonds (distance) P-C4' energy: -85.243
flat angles C4'-P-C4' energy: -98.187
flat angles P-C4'-P energy: -68.840
tors. eta vs tors. theta energy: -136.144
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1535.903894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.903894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.251031 (E_RNA)
where:
Base-Base interactions energy: -1077.646
where: short stacking energy: -446.766
Base-Backbone interact. energy: -3.655
local terms energy: -456.949534
where:
bonds (distance) C4'-P energy: -75.002
bonds (distance) P-C4' energy: -85.905
flat angles C4'-P-C4' energy: -97.338
flat angles P-C4'-P energy: -58.749
tors. eta vs tors. theta energy: -139.957
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1478.468801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.468801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.983414 (E_RNA)
where:
Base-Base interactions energy: -1034.940
where: short stacking energy: -442.917
Base-Backbone interact. energy: -0.848
local terms energy: -444.194803
where:
bonds (distance) C4'-P energy: -81.928
bonds (distance) P-C4' energy: -89.050
flat angles C4'-P-C4' energy: -89.278
flat angles P-C4'-P energy: -56.850
tors. eta vs tors. theta energy: -127.089
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1423.502187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.068019 (E_RNA)
where:
Base-Base interactions energy: -976.518
where: short stacking energy: -420.568
Base-Backbone interact. energy: -0.962
local terms energy: -448.588384
where:
bonds (distance) C4'-P energy: -87.988
bonds (distance) P-C4' energy: -82.349
flat angles C4'-P-C4' energy: -100.254
flat angles P-C4'-P energy: -76.269
tors. eta vs tors. theta energy: -101.728
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1369.038518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.038518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.289787 (E_RNA)
where:
Base-Base interactions energy: -989.602
where: short stacking energy: -429.052
Base-Backbone interact. energy: -0.865
local terms energy: -379.822261
where:
bonds (distance) C4'-P energy: -63.344
bonds (distance) P-C4' energy: -68.938
flat angles C4'-P-C4' energy: -77.387
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -128.701
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -1299.875389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.875389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.917091 (E_RNA)
where:
Base-Base interactions energy: -902.081
where: short stacking energy: -385.276
Base-Backbone interact. energy: -1.195
local terms energy: -397.640967
where:
bonds (distance) C4'-P energy: -71.184
bonds (distance) P-C4' energy: -81.344
flat angles C4'-P-C4' energy: -80.503
flat angles P-C4'-P energy: -58.658
tors. eta vs tors. theta energy: -105.952
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -1208.038542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.038542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.066507 (E_RNA)
where:
Base-Base interactions energy: -836.396
where: short stacking energy: -347.271
Base-Backbone interact. energy: 2.531
local terms energy: -381.201572
where:
bonds (distance) C4'-P energy: -79.119
bonds (distance) P-C4' energy: -79.185
flat angles C4'-P-C4' energy: -92.409
flat angles P-C4'-P energy: -45.674
tors. eta vs tors. theta energy: -84.815
Dist. restrs. and SS energy: 7.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -1177.631867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.631867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.354090 (E_RNA)
where:
Base-Base interactions energy: -834.705
where: short stacking energy: -342.118
Base-Backbone interact. energy: -0.957
local terms energy: -349.691707
where:
bonds (distance) C4'-P energy: -69.156
bonds (distance) P-C4' energy: -71.193
flat angles C4'-P-C4' energy: -78.161
flat angles P-C4'-P energy: -50.311
tors. eta vs tors. theta energy: -80.870
Dist. restrs. and SS energy: 7.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1691.628655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.628655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.347276 (E_RNA)
where:
Base-Base interactions energy: -1177.119
where: short stacking energy: -501.946
Base-Backbone interact. energy: -0.074
local terms energy: -516.154147
where:
bonds (distance) C4'-P energy: -99.729
bonds (distance) P-C4' energy: -89.130
flat angles C4'-P-C4' energy: -112.400
flat angles P-C4'-P energy: -66.210
tors. eta vs tors. theta energy: -148.685
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1629.306345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.306345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.898119 (E_RNA)
where:
Base-Base interactions energy: -1140.333
where: short stacking energy: -486.371
Base-Backbone interact. energy: -0.955
local terms energy: -489.609669
where:
bonds (distance) C4'-P energy: -93.836
bonds (distance) P-C4' energy: -90.493
flat angles C4'-P-C4' energy: -103.175
flat angles P-C4'-P energy: -66.251
tors. eta vs tors. theta energy: -135.855
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1597.426169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.426169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.072310 (E_RNA)
where:
Base-Base interactions energy: -1108.181
where: short stacking energy: -480.347
Base-Backbone interact. energy: -1.782
local terms energy: -489.109494
where:
bonds (distance) C4'-P energy: -91.871
bonds (distance) P-C4' energy: -87.230
flat angles C4'-P-C4' energy: -103.279
flat angles P-C4'-P energy: -69.220
tors. eta vs tors. theta energy: -137.510
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1533.525849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.525849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.101084 (E_RNA)
where:
Base-Base interactions energy: -1086.751
where: short stacking energy: -451.644
Base-Backbone interact. energy: 2.252
local terms energy: -451.602163
where:
bonds (distance) C4'-P energy: -90.642
bonds (distance) P-C4' energy: -83.796
flat angles C4'-P-C4' energy: -94.310
flat angles P-C4'-P energy: -60.942
tors. eta vs tors. theta energy: -121.912
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1454.491867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.491867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.851512 (E_RNA)
where:
Base-Base interactions energy: -1027.645
where: short stacking energy: -440.675
Base-Backbone interact. energy: -1.566
local terms energy: -427.640142
where:
bonds (distance) C4'-P energy: -80.487
bonds (distance) P-C4' energy: -74.072
flat angles C4'-P-C4' energy: -94.432
flat angles P-C4'-P energy: -55.293
tors. eta vs tors. theta energy: -123.357
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1382.320923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.320923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.245115 (E_RNA)
where:
Base-Base interactions energy: -968.823
where: short stacking energy: -413.181
Base-Backbone interact. energy: -1.130
local terms energy: -414.292648
where:
bonds (distance) C4'-P energy: -71.470
bonds (distance) P-C4' energy: -81.598
flat angles C4'-P-C4' energy: -89.742
flat angles P-C4'-P energy: -58.901
tors. eta vs tors. theta energy: -112.581
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1382.643701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.643701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.067171 (E_RNA)
where:
Base-Base interactions energy: -967.395
where: short stacking energy: -392.441
Base-Backbone interact. energy: 2.810
local terms energy: -419.482304
where:
bonds (distance) C4'-P energy: -88.632
bonds (distance) P-C4' energy: -73.948
flat angles C4'-P-C4' energy: -85.696
flat angles P-C4'-P energy: -60.036
tors. eta vs tors. theta energy: -111.170
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -1313.471520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.471520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.618731 (E_RNA)
where:
Base-Base interactions energy: -918.205
where: short stacking energy: -377.376
Base-Backbone interact. energy: 0.003
local terms energy: -398.416394
where:
bonds (distance) C4'-P energy: -82.673
bonds (distance) P-C4' energy: -72.881
flat angles C4'-P-C4' energy: -99.097
flat angles P-C4'-P energy: -49.482
tors. eta vs tors. theta energy: -94.283
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -1192.935950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.434859 (E_RNA)
where:
Base-Base interactions energy: -837.844
where: short stacking energy: -352.754
Base-Backbone interact. energy: -0.906
local terms energy: -366.684928
where:
bonds (distance) C4'-P energy: -76.532
bonds (distance) P-C4' energy: -84.241
flat angles C4'-P-C4' energy: -75.493
flat angles P-C4'-P energy: -48.907
tors. eta vs tors. theta energy: -81.513
Dist. restrs. and SS energy: 12.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -1182.312596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.312596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.079026 (E_RNA)
where:
Base-Base interactions energy: -829.571
where: short stacking energy: -352.174
Base-Backbone interact. energy: 0.156
local terms energy: -362.664246
where:
bonds (distance) C4'-P energy: -72.562
bonds (distance) P-C4' energy: -82.456
flat angles C4'-P-C4' energy: -74.565
flat angles P-C4'-P energy: -54.559
tors. eta vs tors. theta energy: -78.522
Dist. restrs. and SS energy: 9.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1688.175621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.175621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.140705 (E_RNA)
where:
Base-Base interactions energy: -1180.996
where: short stacking energy: -499.620
Base-Backbone interact. energy: 0.832
local terms energy: -509.976861
where:
bonds (distance) C4'-P energy: -84.696
bonds (distance) P-C4' energy: -92.068
flat angles C4'-P-C4' energy: -111.953
flat angles P-C4'-P energy: -71.771
tors. eta vs tors. theta energy: -149.488
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1620.454862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.454862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.375037 (E_RNA)
where:
Base-Base interactions energy: -1134.638
where: short stacking energy: -489.224
Base-Backbone interact. energy: -1.865
local terms energy: -484.871443
where:
bonds (distance) C4'-P energy: -81.208
bonds (distance) P-C4' energy: -102.939
flat angles C4'-P-C4' energy: -102.636
flat angles P-C4'-P energy: -62.719
tors. eta vs tors. theta energy: -135.370
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1615.078958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.078958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.311381 (E_RNA)
where:
Base-Base interactions energy: -1136.985
where: short stacking energy: -472.401
Base-Backbone interact. energy: -1.366
local terms energy: -477.959876
where:
bonds (distance) C4'-P energy: -83.716
bonds (distance) P-C4' energy: -94.209
flat angles C4'-P-C4' energy: -104.347
flat angles P-C4'-P energy: -62.846
tors. eta vs tors. theta energy: -132.842
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1517.642661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.642661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.895386 (E_RNA)
where:
Base-Base interactions energy: -1044.785
where: short stacking energy: -442.143
Base-Backbone interact. energy: -0.142
local terms energy: -474.968367
where:
bonds (distance) C4'-P energy: -79.902
bonds (distance) P-C4' energy: -94.570
flat angles C4'-P-C4' energy: -101.336
flat angles P-C4'-P energy: -68.687
tors. eta vs tors. theta energy: -130.474
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1463.698937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.123055 (E_RNA)
where:
Base-Base interactions energy: -1019.648
where: short stacking energy: -432.550
Base-Backbone interact. energy: -4.383
local terms energy: -442.091678
where:
bonds (distance) C4'-P energy: -78.796
bonds (distance) P-C4' energy: -85.132
flat angles C4'-P-C4' energy: -98.724
flat angles P-C4'-P energy: -66.523
tors. eta vs tors. theta energy: -112.916
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1420.819983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.819983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.261751 (E_RNA)
where:
Base-Base interactions energy: -1009.898
where: short stacking energy: -422.332
Base-Backbone interact. energy: -1.445
local terms energy: -410.918477
where:
bonds (distance) C4'-P energy: -78.331
bonds (distance) P-C4' energy: -81.662
flat angles C4'-P-C4' energy: -82.882
flat angles P-C4'-P energy: -56.968
tors. eta vs tors. theta energy: -111.076
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -1397.221977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.221977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.253356 (E_RNA)
where:
Base-Base interactions energy: -973.753
where: short stacking energy: -406.716
Base-Backbone interact. energy: -2.997
local terms energy: -422.502531
where:
bonds (distance) C4'-P energy: -87.851
bonds (distance) P-C4' energy: -74.183
flat angles C4'-P-C4' energy: -91.078
flat angles P-C4'-P energy: -52.045
tors. eta vs tors. theta energy: -117.346
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -1308.885109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.885109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.381259 (E_RNA)
where:
Base-Base interactions energy: -916.774
where: short stacking energy: -375.916
Base-Backbone interact. energy: -0.056
local terms energy: -394.550774
where:
bonds (distance) C4'-P energy: -77.339
bonds (distance) P-C4' energy: -81.094
flat angles C4'-P-C4' energy: -89.154
flat angles P-C4'-P energy: -40.215
tors. eta vs tors. theta energy: -106.749
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -1187.597664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.597664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.206319 (E_RNA)
where:
Base-Base interactions energy: -864.729
where: short stacking energy: -346.437
Base-Backbone interact. energy: -0.353
local terms energy: -336.123784
where:
bonds (distance) C4'-P energy: -73.231
bonds (distance) P-C4' energy: -52.938
flat angles C4'-P-C4' energy: -78.239
flat angles P-C4'-P energy: -47.017
tors. eta vs tors. theta energy: -84.699
Dist. restrs. and SS energy: 13.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -1152.053605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.053605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.452077 (E_RNA)
where:
Base-Base interactions energy: -809.736
where: short stacking energy: -327.229
Base-Backbone interact. energy: -1.495
local terms energy: -345.221782
where:
bonds (distance) C4'-P energy: -72.595
bonds (distance) P-C4' energy: -89.900
flat angles C4'-P-C4' energy: -75.564
flat angles P-C4'-P energy: -29.692
tors. eta vs tors. theta energy: -77.471
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1696.112392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.112392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.718929 (E_RNA)
where:
Base-Base interactions energy: -1193.021
where: short stacking energy: -516.309
Base-Backbone interact. energy: -0.062
local terms energy: -504.635463
where:
bonds (distance) C4'-P energy: -89.950
bonds (distance) P-C4' energy: -84.937
flat angles C4'-P-C4' energy: -113.564
flat angles P-C4'-P energy: -69.689
tors. eta vs tors. theta energy: -146.496
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1637.193019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.193019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.115095 (E_RNA)
where:
Base-Base interactions energy: -1147.468
where: short stacking energy: -524.882
Base-Backbone interact. energy: -0.226
local terms energy: -490.420886
where:
bonds (distance) C4'-P energy: -79.527
bonds (distance) P-C4' energy: -85.684
flat angles C4'-P-C4' energy: -101.079
flat angles P-C4'-P energy: -70.675
tors. eta vs tors. theta energy: -153.456
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1588.484327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.484327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.786675 (E_RNA)
where:
Base-Base interactions energy: -1106.448
where: short stacking energy: -475.247
Base-Backbone interact. energy: -3.058
local terms energy: -481.280993
where:
bonds (distance) C4'-P energy: -85.284
bonds (distance) P-C4' energy: -87.079
flat angles C4'-P-C4' energy: -101.811
flat angles P-C4'-P energy: -75.937
tors. eta vs tors. theta energy: -131.169
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1528.529240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.529240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.318744 (E_RNA)
where:
Base-Base interactions energy: -1080.711
where: short stacking energy: -465.666
Base-Backbone interact. energy: -0.851
local terms energy: -448.756927
where:
bonds (distance) C4'-P energy: -77.823
bonds (distance) P-C4' energy: -83.020
flat angles C4'-P-C4' energy: -94.301
flat angles P-C4'-P energy: -60.602
tors. eta vs tors. theta energy: -133.009
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1464.134780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.134780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.261084 (E_RNA)
where:
Base-Base interactions energy: -1036.246
where: short stacking energy: -432.902
Base-Backbone interact. energy: -1.317
local terms energy: -429.698579
where:
bonds (distance) C4'-P energy: -67.434
bonds (distance) P-C4' energy: -80.366
flat angles C4'-P-C4' energy: -94.274
flat angles P-C4'-P energy: -68.632
tors. eta vs tors. theta energy: -118.993
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1386.700265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.700265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.168251 (E_RNA)
where:
Base-Base interactions energy: -956.952
where: short stacking energy: -401.407
Base-Backbone interact. energy: -1.410
local terms energy: -429.806392
where:
bonds (distance) C4'-P energy: -84.868
bonds (distance) P-C4' energy: -84.582
flat angles C4'-P-C4' energy: -94.235
flat angles P-C4'-P energy: -59.319
tors. eta vs tors. theta energy: -106.803
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -1372.383503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.383503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.423302 (E_RNA)
where:
Base-Base interactions energy: -978.559
where: short stacking energy: -396.476
Base-Backbone interact. energy: -0.346
local terms energy: -396.518384
where:
bonds (distance) C4'-P energy: -77.352
bonds (distance) P-C4' energy: -66.662
flat angles C4'-P-C4' energy: -78.675
flat angles P-C4'-P energy: -62.001
tors. eta vs tors. theta energy: -111.827
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -1321.274723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.274723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.448860 (E_RNA)
where:
Base-Base interactions energy: -917.730
where: short stacking energy: -384.618
Base-Backbone interact. energy: -1.214
local terms energy: -403.505618
where:
bonds (distance) C4'-P energy: -69.921
bonds (distance) P-C4' energy: -74.840
flat angles C4'-P-C4' energy: -95.111
flat angles P-C4'-P energy: -51.560
tors. eta vs tors. theta energy: -112.074
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -1241.142621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.142621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.275160 (E_RNA)
where:
Base-Base interactions energy: -898.466
where: short stacking energy: -370.938
Base-Backbone interact. energy: 1.781
local terms energy: -353.590277
where:
bonds (distance) C4'-P energy: -41.069
bonds (distance) P-C4' energy: -80.701
flat angles C4'-P-C4' energy: -80.568
flat angles P-C4'-P energy: -50.745
tors. eta vs tors. theta energy: -100.507
Dist. restrs. and SS energy: 9.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -1223.542548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.542548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.822623 (E_RNA)
where:
Base-Base interactions energy: -876.625
where: short stacking energy: -355.750
Base-Backbone interact. energy: -3.423
local terms energy: -363.775596
where:
bonds (distance) C4'-P energy: -57.666
bonds (distance) P-C4' energy: -78.807
flat angles C4'-P-C4' energy: -74.890
flat angles P-C4'-P energy: -54.639
tors. eta vs tors. theta energy: -97.772
Dist. restrs. and SS energy: 20.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1699.497787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.497787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.969227 (E_RNA)
where:
Base-Base interactions energy: -1198.095
where: short stacking energy: -511.000
Base-Backbone interact. energy: -2.552
local terms energy: -503.322193
where:
bonds (distance) C4'-P energy: -93.491
bonds (distance) P-C4' energy: -83.330
flat angles C4'-P-C4' energy: -106.035
flat angles P-C4'-P energy: -76.152
tors. eta vs tors. theta energy: -144.314
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1642.753443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.753443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.043019 (E_RNA)
where:
Base-Base interactions energy: -1152.053
where: short stacking energy: -489.066
Base-Backbone interact. energy: -2.332
local terms energy: -490.657545
where:
bonds (distance) C4'-P energy: -89.847
bonds (distance) P-C4' energy: -94.326
flat angles C4'-P-C4' energy: -102.114
flat angles P-C4'-P energy: -64.779
tors. eta vs tors. theta energy: -139.593
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1601.217003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.217003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.807565 (E_RNA)
where:
Base-Base interactions energy: -1114.834
where: short stacking energy: -501.161
Base-Backbone interact. energy: -2.452
local terms energy: -485.522245
where:
bonds (distance) C4'-P energy: -91.708
bonds (distance) P-C4' energy: -85.435
flat angles C4'-P-C4' energy: -97.276
flat angles P-C4'-P energy: -70.407
tors. eta vs tors. theta energy: -140.696
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1492.592322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.592322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.806696 (E_RNA)
where:
Base-Base interactions energy: -1037.869
where: short stacking energy: -440.644
Base-Backbone interact. energy: -0.197
local terms energy: -456.741005
where:
bonds (distance) C4'-P energy: -83.878
bonds (distance) P-C4' energy: -80.164
flat angles C4'-P-C4' energy: -109.387
flat angles P-C4'-P energy: -74.647
tors. eta vs tors. theta energy: -108.665
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1510.103022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.103022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.406084 (E_RNA)
where:
Base-Base interactions energy: -1075.201
where: short stacking energy: -462.416
Base-Backbone interact. energy: 1.246
local terms energy: -436.450792
where:
bonds (distance) C4'-P energy: -79.660
bonds (distance) P-C4' energy: -79.354
flat angles C4'-P-C4' energy: -89.950
flat angles P-C4'-P energy: -70.939
tors. eta vs tors. theta energy: -116.548
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1412.119151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.119151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.619804 (E_RNA)
where:
Base-Base interactions energy: -998.455
where: short stacking energy: -437.882
Base-Backbone interact. energy: 3.960
local terms energy: -419.124708
where:
bonds (distance) C4'-P energy: -69.020
bonds (distance) P-C4' energy: -82.893
flat angles C4'-P-C4' energy: -88.958
flat angles P-C4'-P energy: -56.934
tors. eta vs tors. theta energy: -121.320
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1364.394387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.394387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.591172 (E_RNA)
where:
Base-Base interactions energy: -942.570
where: short stacking energy: -419.051
Base-Backbone interact. energy: -1.562
local terms energy: -423.459472
where:
bonds (distance) C4'-P energy: -69.191
bonds (distance) P-C4' energy: -90.385
flat angles C4'-P-C4' energy: -92.403
flat angles P-C4'-P energy: -57.557
tors. eta vs tors. theta energy: -113.924
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -1305.721728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.721728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.093922 (E_RNA)
where:
Base-Base interactions energy: -907.532
where: short stacking energy: -385.278
Base-Backbone interact. energy: -1.822
local terms energy: -403.739953
where:
bonds (distance) C4'-P energy: -68.118
bonds (distance) P-C4' energy: -94.281
flat angles C4'-P-C4' energy: -75.856
flat angles P-C4'-P energy: -62.365
tors. eta vs tors. theta energy: -103.119
Dist. restrs. and SS energy: 7.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -1282.239967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.239967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.713842 (E_RNA)
where:
Base-Base interactions energy: -898.813
where: short stacking energy: -391.519
Base-Backbone interact. energy: -3.633
local terms energy: -384.268353
where:
bonds (distance) C4'-P energy: -59.967
bonds (distance) P-C4' energy: -80.366
flat angles C4'-P-C4' energy: -78.890
flat angles P-C4'-P energy: -59.754
tors. eta vs tors. theta energy: -105.291
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -1178.733370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.733370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.047434 (E_RNA)
where:
Base-Base interactions energy: -836.608
where: short stacking energy: -345.905
Base-Backbone interact. energy: -2.690
local terms energy: -361.750254
where:
bonds (distance) C4'-P energy: -80.392
bonds (distance) P-C4' energy: -73.130
flat angles C4'-P-C4' energy: -67.262
flat angles P-C4'-P energy: -52.988
tors. eta vs tors. theta energy: -87.979
Dist. restrs. and SS energy: 22.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1674.492811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.492811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.337862 (E_RNA)
where:
Base-Base interactions energy: -1173.684
where: short stacking energy: -511.474
Base-Backbone interact. energy: -2.765
local terms energy: -499.888740
where:
bonds (distance) C4'-P energy: -81.353
bonds (distance) P-C4' energy: -78.314
flat angles C4'-P-C4' energy: -105.837
flat angles P-C4'-P energy: -80.880
tors. eta vs tors. theta energy: -153.505
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1657.771236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.771236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.440844 (E_RNA)
where:
Base-Base interactions energy: -1169.303
where: short stacking energy: -497.704
Base-Backbone interact. energy: -3.663
local terms energy: -485.474220
where:
bonds (distance) C4'-P energy: -90.204
bonds (distance) P-C4' energy: -89.820
flat angles C4'-P-C4' energy: -93.682
flat angles P-C4'-P energy: -70.567
tors. eta vs tors. theta energy: -141.201
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1514.047861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.855678 (E_RNA)
where:
Base-Base interactions energy: -1066.169
where: short stacking energy: -486.558
Base-Backbone interact. energy: -0.344
local terms energy: -449.342511
where:
bonds (distance) C4'-P energy: -71.701
bonds (distance) P-C4' energy: -78.894
flat angles C4'-P-C4' energy: -95.052
flat angles P-C4'-P energy: -72.569
tors. eta vs tors. theta energy: -131.127
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1559.677352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.677352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.099156 (E_RNA)
where:
Base-Base interactions energy: -1093.182
where: short stacking energy: -472.370
Base-Backbone interact. energy: -0.377
local terms energy: -469.539509
where:
bonds (distance) C4'-P energy: -80.843
bonds (distance) P-C4' energy: -75.888
flat angles C4'-P-C4' energy: -100.357
flat angles P-C4'-P energy: -75.452
tors. eta vs tors. theta energy: -136.999
Dist. restrs. and SS energy: 3.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1475.397869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.397869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.512470 (E_RNA)
where:
Base-Base interactions energy: -1049.706
where: short stacking energy: -447.059
Base-Backbone interact. energy: -0.459
local terms energy: -426.347636
where:
bonds (distance) C4'-P energy: -71.659
bonds (distance) P-C4' energy: -78.078
flat angles C4'-P-C4' energy: -93.217
flat angles P-C4'-P energy: -51.579
tors. eta vs tors. theta energy: -131.815
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1428.146113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.146113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.856657 (E_RNA)
where:
Base-Base interactions energy: -987.515
where: short stacking energy: -424.320
Base-Backbone interact. energy: -1.152
local terms energy: -441.189673
where:
bonds (distance) C4'-P energy: -83.156
bonds (distance) P-C4' energy: -80.081
flat angles C4'-P-C4' energy: -89.294
flat angles P-C4'-P energy: -74.662
tors. eta vs tors. theta energy: -113.997
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1379.299190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.299190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.179939 (E_RNA)
where:
Base-Base interactions energy: -970.864
where: short stacking energy: -392.486
Base-Backbone interact. energy: -1.114
local terms energy: -410.202587
where:
bonds (distance) C4'-P energy: -71.681
bonds (distance) P-C4' energy: -73.116
flat angles C4'-P-C4' energy: -89.424
flat angles P-C4'-P energy: -57.309
tors. eta vs tors. theta energy: -118.673
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -1360.081512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.597425 (E_RNA)
where:
Base-Base interactions energy: -955.026
where: short stacking energy: -403.605
Base-Backbone interact. energy: -2.425
local terms energy: -405.145498
where:
bonds (distance) C4'-P energy: -76.367
bonds (distance) P-C4' energy: -86.498
flat angles C4'-P-C4' energy: -87.988
flat angles P-C4'-P energy: -42.886
tors. eta vs tors. theta energy: -111.406
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -1230.705433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.705433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.793369 (E_RNA)
where:
Base-Base interactions energy: -884.406
where: short stacking energy: -366.387
Base-Backbone interact. energy: 1.183
local terms energy: -351.571205
where:
bonds (distance) C4'-P energy: -63.616
bonds (distance) P-C4' energy: -73.367
flat angles C4'-P-C4' energy: -78.530
flat angles P-C4'-P energy: -51.795
tors. eta vs tors. theta energy: -84.263
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -1232.350986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.350986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.706945 (E_RNA)
where:
Base-Base interactions energy: -886.402
where: short stacking energy: -374.114
Base-Backbone interact. energy: -2.196
local terms energy: -346.108936
where:
bonds (distance) C4'-P energy: -61.736
bonds (distance) P-C4' energy: -76.867
flat angles C4'-P-C4' energy: -80.727
flat angles P-C4'-P energy: -41.070
tors. eta vs tors. theta energy: -85.709
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1684.345934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.734655 (E_RNA)
where:
Base-Base interactions energy: -1183.497
where: short stacking energy: -495.803
Base-Backbone interact. energy: -4.617
local terms energy: -497.620422
where:
bonds (distance) C4'-P energy: -77.638
bonds (distance) P-C4' energy: -92.162
flat angles C4'-P-C4' energy: -109.923
flat angles P-C4'-P energy: -72.519
tors. eta vs tors. theta energy: -145.379
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1620.389264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.389264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.285411 (E_RNA)
where:
Base-Base interactions energy: -1144.088
where: short stacking energy: -476.682
Base-Backbone interact. energy: -1.772
local terms energy: -476.425366
where:
bonds (distance) C4'-P energy: -83.418
bonds (distance) P-C4' energy: -76.612
flat angles C4'-P-C4' energy: -111.507
flat angles P-C4'-P energy: -63.190
tors. eta vs tors. theta energy: -141.699
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1517.419362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.419362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.613575 (E_RNA)
where:
Base-Base interactions energy: -1062.360
where: short stacking energy: -453.565
Base-Backbone interact. energy: -1.981
local terms energy: -454.273051
where:
bonds (distance) C4'-P energy: -79.631
bonds (distance) P-C4' energy: -85.836
flat angles C4'-P-C4' energy: -100.655
flat angles P-C4'-P energy: -63.758
tors. eta vs tors. theta energy: -124.392
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1567.372295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.372295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.199967 (E_RNA)
where:
Base-Base interactions energy: -1110.610
where: short stacking energy: -480.744
Base-Backbone interact. energy: -2.780
local terms energy: -455.810623
where:
bonds (distance) C4'-P energy: -81.488
bonds (distance) P-C4' energy: -73.015
flat angles C4'-P-C4' energy: -107.505
flat angles P-C4'-P energy: -58.673
tors. eta vs tors. theta energy: -135.130
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1437.271391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.271391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.931897 (E_RNA)
where:
Base-Base interactions energy: -999.322
where: short stacking energy: -410.005
Base-Backbone interact. energy: -1.773
local terms energy: -439.836993
where:
bonds (distance) C4'-P energy: -82.248
bonds (distance) P-C4' energy: -86.828
flat angles C4'-P-C4' energy: -103.099
flat angles P-C4'-P energy: -50.750
tors. eta vs tors. theta energy: -116.912
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -1424.920993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.920993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.745079 (E_RNA)
where:
Base-Base interactions energy: -979.272
where: short stacking energy: -411.032
Base-Backbone interact. energy: -2.614
local terms energy: -444.858933
where:
bonds (distance) C4'-P energy: -91.879
bonds (distance) P-C4' energy: -83.788
flat angles C4'-P-C4' energy: -91.918
flat angles P-C4'-P energy: -66.255
tors. eta vs tors. theta energy: -111.018
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -1415.431184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.431184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.323889 (E_RNA)
where:
Base-Base interactions energy: -1004.575
where: short stacking energy: -427.475
Base-Backbone interact. energy: -3.529
local terms energy: -410.219700
where:
bonds (distance) C4'-P energy: -57.006
bonds (distance) P-C4' energy: -74.194
flat angles C4'-P-C4' energy: -95.879
flat angles P-C4'-P energy: -63.250
tors. eta vs tors. theta energy: -119.891
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -1332.787447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.787447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.149648 (E_RNA)
where:
Base-Base interactions energy: -932.860
where: short stacking energy: -406.547
Base-Backbone interact. energy: -1.537
local terms energy: -400.753195
where:
bonds (distance) C4'-P energy: -68.513
bonds (distance) P-C4' energy: -83.017
flat angles C4'-P-C4' energy: -93.232
flat angles P-C4'-P energy: -54.144
tors. eta vs tors. theta energy: -101.847
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -1213.667687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.667687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.821947 (E_RNA)
where:
Base-Base interactions energy: -833.861
where: short stacking energy: -361.322
Base-Backbone interact. energy: -1.416
local terms energy: -388.544494
where:
bonds (distance) C4'-P energy: -68.513
bonds (distance) P-C4' energy: -86.372
flat angles C4'-P-C4' energy: -89.397
flat angles P-C4'-P energy: -52.566
tors. eta vs tors. theta energy: -91.696
Dist. restrs. and SS energy: 10.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -1225.209722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.209722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.420713 (E_RNA)
where:
Base-Base interactions energy: -873.985
where: short stacking energy: -357.371
Base-Backbone interact. energy: -1.766
local terms energy: -356.669627
where:
bonds (distance) C4'-P energy: -64.917
bonds (distance) P-C4' energy: -75.971
flat angles C4'-P-C4' energy: -82.602
flat angles P-C4'-P energy: -38.858
tors. eta vs tors. theta energy: -94.321
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1661.351262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.351262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.906092 (E_RNA)
where:
Base-Base interactions energy: -1169.799
where: short stacking energy: -499.536
Base-Backbone interact. energy: -3.986
local terms energy: -489.121564
where:
bonds (distance) C4'-P energy: -94.542
bonds (distance) P-C4' energy: -81.468
flat angles C4'-P-C4' energy: -99.543
flat angles P-C4'-P energy: -69.038
tors. eta vs tors. theta energy: -144.531
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1596.049067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.049067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.780297 (E_RNA)
where:
Base-Base interactions energy: -1100.374
where: short stacking energy: -471.146
Base-Backbone interact. energy: -1.862
local terms energy: -494.543983
where:
bonds (distance) C4'-P energy: -93.884
bonds (distance) P-C4' energy: -93.983
flat angles C4'-P-C4' energy: -99.493
flat angles P-C4'-P energy: -69.507
tors. eta vs tors. theta energy: -137.678
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1572.579850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.579850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.356554 (E_RNA)
where:
Base-Base interactions energy: -1090.465
where: short stacking energy: -478.312
Base-Backbone interact. energy: -1.477
local terms energy: -481.414523
where:
bonds (distance) C4'-P energy: -91.892
bonds (distance) P-C4' energy: -84.812
flat angles C4'-P-C4' energy: -100.215
flat angles P-C4'-P energy: -69.594
tors. eta vs tors. theta energy: -134.901
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1500.240271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.240271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.200145 (E_RNA)
where:
Base-Base interactions energy: -1027.803
where: short stacking energy: -449.357
Base-Backbone interact. energy: -1.067
local terms energy: -474.330208
where:
bonds (distance) C4'-P energy: -91.896
bonds (distance) P-C4' energy: -91.097
flat angles C4'-P-C4' energy: -97.900
flat angles P-C4'-P energy: -65.654
tors. eta vs tors. theta energy: -127.783
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1431.060184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.060184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.225289 (E_RNA)
where:
Base-Base interactions energy: -1016.759
where: short stacking energy: -439.661
Base-Backbone interact. energy: -1.205
local terms energy: -414.261316
where:
bonds (distance) C4'-P energy: -72.043
bonds (distance) P-C4' energy: -78.172
flat angles C4'-P-C4' energy: -95.938
flat angles P-C4'-P energy: -55.814
tors. eta vs tors. theta energy: -112.295
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1431.810114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.810114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.212530 (E_RNA)
where:
Base-Base interactions energy: -989.463
where: short stacking energy: -410.089
Base-Backbone interact. energy: 3.522
local terms energy: -449.270781
where:
bonds (distance) C4'-P energy: -92.080
bonds (distance) P-C4' energy: -79.622
flat angles C4'-P-C4' energy: -98.346
flat angles P-C4'-P energy: -57.685
tors. eta vs tors. theta energy: -121.538
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -1400.762128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.762128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.305816 (E_RNA)
where:
Base-Base interactions energy: -1015.313
where: short stacking energy: -425.741
Base-Backbone interact. energy: -1.718
local terms energy: -388.275275
where:
bonds (distance) C4'-P energy: -71.140
bonds (distance) P-C4' energy: -65.519
flat angles C4'-P-C4' energy: -92.607
flat angles P-C4'-P energy: -52.294
tors. eta vs tors. theta energy: -106.714
Dist. restrs. and SS energy: 4.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -1342.552167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.552167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.710820 (E_RNA)
where:
Base-Base interactions energy: -918.959
where: short stacking energy: -401.102
Base-Backbone interact. energy: -2.194
local terms energy: -424.557331
where:
bonds (distance) C4'-P energy: -79.939
bonds (distance) P-C4' energy: -90.658
flat angles C4'-P-C4' energy: -87.062
flat angles P-C4'-P energy: -56.756
tors. eta vs tors. theta energy: -110.143
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -1283.123981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.123981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.389270 (E_RNA)
where:
Base-Base interactions energy: -909.127
where: short stacking energy: -383.874
Base-Backbone interact. energy: -0.702
local terms energy: -381.560503
where:
bonds (distance) C4'-P energy: -69.187
bonds (distance) P-C4' energy: -86.755
flat angles C4'-P-C4' energy: -77.620
flat angles P-C4'-P energy: -51.356
tors. eta vs tors. theta energy: -96.643
Dist. restrs. and SS energy: 8.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -1179.370512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.370512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.056224 (E_RNA)
where:
Base-Base interactions energy: -821.162
where: short stacking energy: -329.336
Base-Backbone interact. energy: -2.936
local terms energy: -368.958069
where:
bonds (distance) C4'-P energy: -64.550
bonds (distance) P-C4' energy: -85.746
flat angles C4'-P-C4' energy: -89.932
flat angles P-C4'-P energy: -42.928
tors. eta vs tors. theta energy: -85.801
Dist. restrs. and SS energy: 13.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1683.886524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.886524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.750929 (E_RNA)
where:
Base-Base interactions energy: -1179.870
where: short stacking energy: -503.084
Base-Backbone interact. energy: -3.271
local terms energy: -503.610452
where:
bonds (distance) C4'-P energy: -94.212
bonds (distance) P-C4' energy: -95.527
flat angles C4'-P-C4' energy: -107.773
flat angles P-C4'-P energy: -64.970
tors. eta vs tors. theta energy: -141.129
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1607.445745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.445745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.743898 (E_RNA)
where:
Base-Base interactions energy: -1128.504
where: short stacking energy: -477.240
Base-Backbone interact. energy: -1.736
local terms energy: -478.504356
where:
bonds (distance) C4'-P energy: -83.434
bonds (distance) P-C4' energy: -85.197
flat angles C4'-P-C4' energy: -104.228
flat angles P-C4'-P energy: -78.847
tors. eta vs tors. theta energy: -126.798
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1563.664261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.664261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.245520 (E_RNA)
where:
Base-Base interactions energy: -1096.295
where: short stacking energy: -479.434
Base-Backbone interact. energy: -1.897
local terms energy: -467.052647
where:
bonds (distance) C4'-P energy: -81.913
bonds (distance) P-C4' energy: -93.265
flat angles C4'-P-C4' energy: -105.705
flat angles P-C4'-P energy: -58.448
tors. eta vs tors. theta energy: -127.721
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1502.009374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.009374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.889112 (E_RNA)
where:
Base-Base interactions energy: -1082.249
where: short stacking energy: -472.192
Base-Backbone interact. energy: 0.038
local terms energy: -421.678420
where:
bonds (distance) C4'-P energy: -67.746
bonds (distance) P-C4' energy: -76.579
flat angles C4'-P-C4' energy: -86.165
flat angles P-C4'-P energy: -59.872
tors. eta vs tors. theta energy: -131.315
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1423.129284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.129284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.656833 (E_RNA)
where:
Base-Base interactions energy: -1021.007
where: short stacking energy: -415.738
Base-Backbone interact. energy: -2.475
local terms energy: -401.174938
where:
bonds (distance) C4'-P energy: -74.730
bonds (distance) P-C4' energy: -53.033
flat angles C4'-P-C4' energy: -93.109
flat angles P-C4'-P energy: -67.448
tors. eta vs tors. theta energy: -112.855
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1396.661145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.021179 (E_RNA)
where:
Base-Base interactions energy: -984.715
where: short stacking energy: -402.142
Base-Backbone interact. energy: -3.585
local terms energy: -409.721258
where:
bonds (distance) C4'-P energy: -73.163
bonds (distance) P-C4' energy: -79.702
flat angles C4'-P-C4' energy: -90.338
flat angles P-C4'-P energy: -56.605
tors. eta vs tors. theta energy: -109.913
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -1361.922106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.922106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.075512 (E_RNA)
where:
Base-Base interactions energy: -960.115
where: short stacking energy: -412.303
Base-Backbone interact. energy: 3.153
local terms energy: -409.113844
where:
bonds (distance) C4'-P energy: -71.623
bonds (distance) P-C4' energy: -78.861
flat angles C4'-P-C4' energy: -91.338
flat angles P-C4'-P energy: -54.039
tors. eta vs tors. theta energy: -113.253
Dist. restrs. and SS energy: 4.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -1296.487643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.487643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.422900 (E_RNA)
where:
Base-Base interactions energy: -921.497
where: short stacking energy: -387.485
Base-Backbone interact. energy: 1.165
local terms energy: -381.090898
where:
bonds (distance) C4'-P energy: -58.263
bonds (distance) P-C4' energy: -88.862
flat angles C4'-P-C4' energy: -86.131
flat angles P-C4'-P energy: -51.399
tors. eta vs tors. theta energy: -96.436
Dist. restrs. and SS energy: 4.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -1282.247301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.247301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.731758 (E_RNA)
where:
Base-Base interactions energy: -901.642
where: short stacking energy: -378.232
Base-Backbone interact. energy: -0.947
local terms energy: -384.143279
where:
bonds (distance) C4'-P energy: -71.325
bonds (distance) P-C4' energy: -88.166
flat angles C4'-P-C4' energy: -80.807
flat angles P-C4'-P energy: -42.865
tors. eta vs tors. theta energy: -100.981
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -1124.054677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.054677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.894044 (E_RNA)
where:
Base-Base interactions energy: -798.638
where: short stacking energy: -334.075
Base-Backbone interact. energy: -0.165
local terms energy: -339.091496
where:
bonds (distance) C4'-P energy: -59.188
bonds (distance) P-C4' energy: -76.081
flat angles C4'-P-C4' energy: -73.609
flat angles P-C4'-P energy: -54.088
tors. eta vs tors. theta energy: -76.125
Dist. restrs. and SS energy: 13.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1699.157865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.157865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.113610 (E_RNA)
where:
Base-Base interactions energy: -1189.887
where: short stacking energy: -514.465
Base-Backbone interact. energy: -0.327
local terms energy: -510.898902
where:
bonds (distance) C4'-P energy: -88.963
bonds (distance) P-C4' energy: -100.302
flat angles C4'-P-C4' energy: -108.212
flat angles P-C4'-P energy: -63.176
tors. eta vs tors. theta energy: -150.246
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1598.934679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.934679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.461027 (E_RNA)
where:
Base-Base interactions energy: -1121.563
where: short stacking energy: -485.835
Base-Backbone interact. energy: -2.050
local terms energy: -476.847826
where:
bonds (distance) C4'-P energy: -86.423
bonds (distance) P-C4' energy: -85.516
flat angles C4'-P-C4' energy: -103.389
flat angles P-C4'-P energy: -61.936
tors. eta vs tors. theta energy: -139.584
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1524.567648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.584005 (E_RNA)
where:
Base-Base interactions energy: -1088.079
where: short stacking energy: -452.830
Base-Backbone interact. energy: 0.095
local terms energy: -439.600106
where:
bonds (distance) C4'-P energy: -72.830
bonds (distance) P-C4' energy: -71.146
flat angles C4'-P-C4' energy: -99.729
flat angles P-C4'-P energy: -68.131
tors. eta vs tors. theta energy: -127.765
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1546.404900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.404900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.628158 (E_RNA)
where:
Base-Base interactions energy: -1083.101
where: short stacking energy: -433.023
Base-Backbone interact. energy: -3.097
local terms energy: -462.429587
where:
bonds (distance) C4'-P energy: -76.881
bonds (distance) P-C4' energy: -81.343
flat angles C4'-P-C4' energy: -110.374
flat angles P-C4'-P energy: -67.545
tors. eta vs tors. theta energy: -126.287
Dist. restrs. and SS energy: 2.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1460.755988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.755988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.793623 (E_RNA)
where:
Base-Base interactions energy: -999.394
where: short stacking energy: -437.139
Base-Backbone interact. energy: 1.825
local terms energy: -465.224446
where:
bonds (distance) C4'-P energy: -88.361
bonds (distance) P-C4' energy: -85.613
flat angles C4'-P-C4' energy: -100.107
flat angles P-C4'-P energy: -76.386
tors. eta vs tors. theta energy: -114.757
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -1420.920854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.920854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.320456 (E_RNA)
where:
Base-Base interactions energy: -1006.891
where: short stacking energy: -447.340
Base-Backbone interact. energy: -1.722
local terms energy: -414.706834
where:
bonds (distance) C4'-P energy: -64.484
bonds (distance) P-C4' energy: -75.082
flat angles C4'-P-C4' energy: -89.446
flat angles P-C4'-P energy: -55.947
tors. eta vs tors. theta energy: -129.748
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -1348.381309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.381309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.507206 (E_RNA)
where:
Base-Base interactions energy: -929.787
where: short stacking energy: -390.658
Base-Backbone interact. energy: -0.182
local terms energy: -422.538012
where:
bonds (distance) C4'-P energy: -80.745
bonds (distance) P-C4' energy: -78.228
flat angles C4'-P-C4' energy: -90.401
flat angles P-C4'-P energy: -59.841
tors. eta vs tors. theta energy: -113.324
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -1291.508537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.508537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.537323 (E_RNA)
where:
Base-Base interactions energy: -919.861
where: short stacking energy: -370.481
Base-Backbone interact. energy: 1.333
local terms energy: -375.009848
where:
bonds (distance) C4'-P energy: -75.627
bonds (distance) P-C4' energy: -82.074
flat angles C4'-P-C4' energy: -81.693
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -87.157
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -1300.951621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.951621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.103708 (E_RNA)
where:
Base-Base interactions energy: -932.263
where: short stacking energy: -397.047
Base-Backbone interact. energy: -0.021
local terms energy: -374.819741
where:
bonds (distance) C4'-P energy: -58.000
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -94.004
flat angles P-C4'-P energy: -47.427
tors. eta vs tors. theta energy: -104.981
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -1119.242766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.242766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.290460 (E_RNA)
where:
Base-Base interactions energy: -780.653
where: short stacking energy: -322.011
Base-Backbone interact. energy: 4.730
local terms energy: -354.367681
where:
bonds (distance) C4'-P energy: -77.765
bonds (distance) P-C4' energy: -74.217
flat angles C4'-P-C4' energy: -80.333
flat angles P-C4'-P energy: -47.224
tors. eta vs tors. theta energy: -74.829
Dist. restrs. and SS energy: 11.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1699.901067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.901067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.089338 (E_RNA)
where:
Base-Base interactions energy: -1194.996
where: short stacking energy: -501.427
Base-Backbone interact. energy: -2.226
local terms energy: -504.867333
where:
bonds (distance) C4'-P energy: -83.190
bonds (distance) P-C4' energy: -92.655
flat angles C4'-P-C4' energy: -108.182
flat angles P-C4'-P energy: -67.122
tors. eta vs tors. theta energy: -153.718
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1628.354161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.354161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.854724 (E_RNA)
where:
Base-Base interactions energy: -1139.264
where: short stacking energy: -497.036
Base-Backbone interact. energy: -2.423
local terms energy: -488.167140
where:
bonds (distance) C4'-P energy: -87.203
bonds (distance) P-C4' energy: -89.112
flat angles C4'-P-C4' energy: -99.449
flat angles P-C4'-P energy: -66.092
tors. eta vs tors. theta energy: -146.311
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1536.593831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.618565 (E_RNA)
where:
Base-Base interactions energy: -1076.446
where: short stacking energy: -451.512
Base-Backbone interact. energy: -4.734
local terms energy: -457.437855
where:
bonds (distance) C4'-P energy: -83.313
bonds (distance) P-C4' energy: -97.991
flat angles C4'-P-C4' energy: -88.237
flat angles P-C4'-P energy: -64.952
tors. eta vs tors. theta energy: -122.945
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1560.171693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.171693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.830831 (E_RNA)
where:
Base-Base interactions energy: -1101.247
where: short stacking energy: -454.366
Base-Backbone interact. energy: -2.538
local terms energy: -459.045321
where:
bonds (distance) C4'-P energy: -82.086
bonds (distance) P-C4' energy: -79.748
flat angles C4'-P-C4' energy: -98.262
flat angles P-C4'-P energy: -59.359
tors. eta vs tors. theta energy: -139.590
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1457.945005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.945005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.792987 (E_RNA)
where:
Base-Base interactions energy: -1006.911
where: short stacking energy: -417.557
Base-Backbone interact. energy: 0.930
local terms energy: -453.811083
where:
bonds (distance) C4'-P energy: -87.137
bonds (distance) P-C4' energy: -87.761
flat angles C4'-P-C4' energy: -99.673
flat angles P-C4'-P energy: -55.390
tors. eta vs tors. theta energy: -123.850
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1437.943588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.943588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.824768 (E_RNA)
where:
Base-Base interactions energy: -1019.623
where: short stacking energy: -420.580
Base-Backbone interact. energy: -0.969
local terms energy: -419.232259
where:
bonds (distance) C4'-P energy: -74.086
bonds (distance) P-C4' energy: -79.945
flat angles C4'-P-C4' energy: -94.196
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -124.393
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1359.734403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.734403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.852081 (E_RNA)
where:
Base-Base interactions energy: -958.152
where: short stacking energy: -399.827
Base-Backbone interact. energy: -1.642
local terms energy: -403.058375
where:
bonds (distance) C4'-P energy: -72.779
bonds (distance) P-C4' energy: -78.589
flat angles C4'-P-C4' energy: -93.520
flat angles P-C4'-P energy: -65.292
tors. eta vs tors. theta energy: -92.878
Dist. restrs. and SS energy: 3.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -1328.248778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.248778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.962264 (E_RNA)
where:
Base-Base interactions energy: -923.850
where: short stacking energy: -390.335
Base-Backbone interact. energy: 0.391
local terms energy: -408.503586
where:
bonds (distance) C4'-P energy: -68.916
bonds (distance) P-C4' energy: -86.405
flat angles C4'-P-C4' energy: -89.430
flat angles P-C4'-P energy: -57.142
tors. eta vs tors. theta energy: -106.611
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -1268.046069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.046069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.986098 (E_RNA)
where:
Base-Base interactions energy: -910.296
where: short stacking energy: -356.505
Base-Backbone interact. energy: -2.465
local terms energy: -357.225566
where:
bonds (distance) C4'-P energy: -73.676
bonds (distance) P-C4' energy: -66.579
flat angles C4'-P-C4' energy: -78.219
flat angles P-C4'-P energy: -48.758
tors. eta vs tors. theta energy: -89.993
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -1139.329307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.329307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.755032 (E_RNA)
where:
Base-Base interactions energy: -796.707
where: short stacking energy: -315.949
Base-Backbone interact. energy: -0.700
local terms energy: -358.348173
where:
bonds (distance) C4'-P energy: -89.154
bonds (distance) P-C4' energy: -64.783
flat angles C4'-P-C4' energy: -89.645
flat angles P-C4'-P energy: -42.994
tors. eta vs tors. theta energy: -71.773
Dist. restrs. and SS energy: 16.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1702.229231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.229231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.911851 (E_RNA)
where:
Base-Base interactions energy: -1204.509
where: short stacking energy: -519.908
Base-Backbone interact. energy: -0.577
local terms energy: -497.825512
where:
bonds (distance) C4'-P energy: -102.074
bonds (distance) P-C4' energy: -74.915
flat angles C4'-P-C4' energy: -108.426
flat angles P-C4'-P energy: -64.066
tors. eta vs tors. theta energy: -148.345
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1616.970739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.970739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.096310 (E_RNA)
where:
Base-Base interactions energy: -1125.835
where: short stacking energy: -488.593
Base-Backbone interact. energy: 0.445
local terms energy: -493.706349
where:
bonds (distance) C4'-P energy: -80.535
bonds (distance) P-C4' energy: -92.532
flat angles C4'-P-C4' energy: -108.492
flat angles P-C4'-P energy: -67.271
tors. eta vs tors. theta energy: -144.876
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1556.760985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.749680 (E_RNA)
where:
Base-Base interactions energy: -1076.439
where: short stacking energy: -469.311
Base-Backbone interact. energy: 1.239
local terms energy: -483.549649
where:
bonds (distance) C4'-P energy: -90.782
bonds (distance) P-C4' energy: -95.099
flat angles C4'-P-C4' energy: -100.007
flat angles P-C4'-P energy: -70.143
tors. eta vs tors. theta energy: -127.518
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1570.277508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.277508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.959923 (E_RNA)
where:
Base-Base interactions energy: -1093.776
where: short stacking energy: -476.568
Base-Backbone interact. energy: -1.683
local terms energy: -476.501245
where:
bonds (distance) C4'-P energy: -91.453
bonds (distance) P-C4' energy: -78.198
flat angles C4'-P-C4' energy: -99.954
flat angles P-C4'-P energy: -60.865
tors. eta vs tors. theta energy: -146.031
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1444.320121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.320121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.666164 (E_RNA)
where:
Base-Base interactions energy: -1013.790
where: short stacking energy: -439.888
Base-Backbone interact. energy: -2.526
local terms energy: -431.350397
where:
bonds (distance) C4'-P energy: -71.702
bonds (distance) P-C4' energy: -96.257
flat angles C4'-P-C4' energy: -96.034
flat angles P-C4'-P energy: -47.118
tors. eta vs tors. theta energy: -120.239
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -1494.050817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.050817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.065702 (E_RNA)
where:
Base-Base interactions energy: -1060.749
where: short stacking energy: -447.323
Base-Backbone interact. energy: -1.320
local terms energy: -433.996612
where:
bonds (distance) C4'-P energy: -77.289
bonds (distance) P-C4' energy: -80.517
flat angles C4'-P-C4' energy: -91.966
flat angles P-C4'-P energy: -55.645
tors. eta vs tors. theta energy: -128.579
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -1358.435463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.435463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.948115 (E_RNA)
where:
Base-Base interactions energy: -943.116
where: short stacking energy: -412.698
Base-Backbone interact. energy: -1.220
local terms energy: -415.611800
where:
bonds (distance) C4'-P energy: -76.392
bonds (distance) P-C4' energy: -65.994
flat angles C4'-P-C4' energy: -94.237
flat angles P-C4'-P energy: -63.709
tors. eta vs tors. theta energy: -115.280
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -1326.097146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.097146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.642734 (E_RNA)
where:
Base-Base interactions energy: -948.986
where: short stacking energy: -384.610
Base-Backbone interact. energy: -2.972
local terms energy: -376.685146
where:
bonds (distance) C4'-P energy: -78.641
bonds (distance) P-C4' energy: -55.366
flat angles C4'-P-C4' energy: -87.891
flat angles P-C4'-P energy: -48.732
tors. eta vs tors. theta energy: -106.055
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -1274.093607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.093607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.890189 (E_RNA)
where:
Base-Base interactions energy: -904.347
where: short stacking energy: -367.789
Base-Backbone interact. energy: -1.714
local terms energy: -372.829271
where:
bonds (distance) C4'-P energy: -75.194
bonds (distance) P-C4' energy: -70.459
flat angles C4'-P-C4' energy: -83.212
flat angles P-C4'-P energy: -50.014
tors. eta vs tors. theta energy: -93.951
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -1114.696392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.696392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.608831 (E_RNA)
where:
Base-Base interactions energy: -828.385
where: short stacking energy: -346.207
Base-Backbone interact. energy: -1.827
local terms energy: -301.397092
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -65.227
flat angles C4'-P-C4' energy: -72.083
flat angles P-C4'-P energy: -35.241
tors. eta vs tors. theta energy: -70.548
Dist. restrs. and SS energy: 16.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1713.627208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.627208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1716.168119 (E_RNA)
where:
Base-Base interactions energy: -1209.875
where: short stacking energy: -504.103
Base-Backbone interact. energy: -3.333
local terms energy: -502.960484
where:
bonds (distance) C4'-P energy: -92.518
bonds (distance) P-C4' energy: -87.291
flat angles C4'-P-C4' energy: -103.803
flat angles P-C4'-P energy: -69.319
tors. eta vs tors. theta energy: -150.029
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1605.309391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.309391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.360897 (E_RNA)
where:
Base-Base interactions energy: -1108.575
where: short stacking energy: -491.457
Base-Backbone interact. energy: -0.328
local terms energy: -498.458061
where:
bonds (distance) C4'-P energy: -92.831
bonds (distance) P-C4' energy: -87.632
flat angles C4'-P-C4' energy: -105.543
flat angles P-C4'-P energy: -73.650
tors. eta vs tors. theta energy: -138.802
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1569.286820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.286820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.657033 (E_RNA)
where:
Base-Base interactions energy: -1095.028
where: short stacking energy: -456.324
Base-Backbone interact. energy: -0.783
local terms energy: -474.845581
where:
bonds (distance) C4'-P energy: -92.778
bonds (distance) P-C4' energy: -92.074
flat angles C4'-P-C4' energy: -101.398
flat angles P-C4'-P energy: -59.328
tors. eta vs tors. theta energy: -129.268
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1511.162394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.162394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.800315 (E_RNA)
where:
Base-Base interactions energy: -1048.509
where: short stacking energy: -448.118
Base-Backbone interact. energy: -0.682
local terms energy: -463.608801
where:
bonds (distance) C4'-P energy: -75.560
bonds (distance) P-C4' energy: -85.104
flat angles C4'-P-C4' energy: -100.498
flat angles P-C4'-P energy: -70.991
tors. eta vs tors. theta energy: -131.456
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1438.843422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.843422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.997823 (E_RNA)
where:
Base-Base interactions energy: -1013.595
where: short stacking energy: -405.524
Base-Backbone interact. energy: -3.177
local terms energy: -423.226180
where:
bonds (distance) C4'-P energy: -88.205
bonds (distance) P-C4' energy: -70.304
flat angles C4'-P-C4' energy: -94.595
flat angles P-C4'-P energy: -62.300
tors. eta vs tors. theta energy: -107.822
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1416.989169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.989169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.946207 (E_RNA)
where:
Base-Base interactions energy: -997.024
where: short stacking energy: -427.185
Base-Backbone interact. energy: -0.045
local terms energy: -421.877310
where:
bonds (distance) C4'-P energy: -82.942
bonds (distance) P-C4' energy: -71.173
flat angles C4'-P-C4' energy: -85.175
flat angles P-C4'-P energy: -60.010
tors. eta vs tors. theta energy: -122.578
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -1397.173716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.173716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.231569 (E_RNA)
where:
Base-Base interactions energy: -963.987
where: short stacking energy: -403.184
Base-Backbone interact. energy: -1.394
local terms energy: -432.850605
where:
bonds (distance) C4'-P energy: -86.202
bonds (distance) P-C4' energy: -91.750
flat angles C4'-P-C4' energy: -98.680
flat angles P-C4'-P energy: -50.266
tors. eta vs tors. theta energy: -105.954
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -1333.266324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.576467 (E_RNA)
where:
Base-Base interactions energy: -959.477
where: short stacking energy: -394.857
Base-Backbone interact. energy: -1.526
local terms energy: -375.573639
where:
bonds (distance) C4'-P energy: -69.813
bonds (distance) P-C4' energy: -61.518
flat angles C4'-P-C4' energy: -73.655
flat angles P-C4'-P energy: -64.747
tors. eta vs tors. theta energy: -105.840
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -1285.553424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.553424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.612039 (E_RNA)
where:
Base-Base interactions energy: -923.716
where: short stacking energy: -366.670
Base-Backbone interact. energy: -1.822
local terms energy: -362.074177
where:
bonds (distance) C4'-P energy: -61.941
bonds (distance) P-C4' energy: -56.845
flat angles C4'-P-C4' energy: -94.279
flat angles P-C4'-P energy: -57.824
tors. eta vs tors. theta energy: -91.185
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -1141.013599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.013599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.768135 (E_RNA)
where:
Base-Base interactions energy: -801.758
where: short stacking energy: -331.099
Base-Backbone interact. energy: -5.511
local terms energy: -341.499284
where:
bonds (distance) C4'-P energy: -57.920
bonds (distance) P-C4' energy: -91.997
flat angles C4'-P-C4' energy: -72.191
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -74.020
Dist. restrs. and SS energy: 7.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1686.731254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.731254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.368602 (E_RNA)
where:
Base-Base interactions energy: -1193.402
where: short stacking energy: -500.142
Base-Backbone interact. energy: -2.201
local terms energy: -492.764990
where:
bonds (distance) C4'-P energy: -81.966
bonds (distance) P-C4' energy: -87.657
flat angles C4'-P-C4' energy: -114.064
flat angles P-C4'-P energy: -63.072
tors. eta vs tors. theta energy: -146.006
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1620.412932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.412932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.530923 (E_RNA)
where:
Base-Base interactions energy: -1132.214
where: short stacking energy: -501.006
Base-Backbone interact. energy: -1.375
local terms energy: -487.941379
where:
bonds (distance) C4'-P energy: -89.685
bonds (distance) P-C4' energy: -85.386
flat angles C4'-P-C4' energy: -104.709
flat angles P-C4'-P energy: -67.351
tors. eta vs tors. theta energy: -140.810
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1558.271705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.772078 (E_RNA)
where:
Base-Base interactions energy: -1100.437
where: short stacking energy: -485.842
Base-Backbone interact. energy: -1.213
local terms energy: -458.121679
where:
bonds (distance) C4'-P energy: -74.343
bonds (distance) P-C4' energy: -91.166
flat angles C4'-P-C4' energy: -99.917
flat angles P-C4'-P energy: -57.409
tors. eta vs tors. theta energy: -135.287
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1521.068228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.068228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.247939 (E_RNA)
where:
Base-Base interactions energy: -1062.313
where: short stacking energy: -460.210
Base-Backbone interact. energy: -3.325
local terms energy: -458.609629
where:
bonds (distance) C4'-P energy: -79.566
bonds (distance) P-C4' energy: -80.569
flat angles C4'-P-C4' energy: -95.816
flat angles P-C4'-P energy: -73.756
tors. eta vs tors. theta energy: -128.902
Dist. restrs. and SS energy: 3.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1460.623100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.623100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.928386 (E_RNA)
where:
Base-Base interactions energy: -1022.545
where: short stacking energy: -430.115
Base-Backbone interact. energy: 2.167
local terms energy: -442.550741
where:
bonds (distance) C4'-P energy: -82.701
bonds (distance) P-C4' energy: -72.937
flat angles C4'-P-C4' energy: -91.989
flat angles P-C4'-P energy: -69.499
tors. eta vs tors. theta energy: -125.426
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1421.028229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.028229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.929211 (E_RNA)
where:
Base-Base interactions energy: -975.615
where: short stacking energy: -414.190
Base-Backbone interact. energy: 1.289
local terms energy: -448.602917
where:
bonds (distance) C4'-P energy: -84.909
bonds (distance) P-C4' energy: -87.003
flat angles C4'-P-C4' energy: -99.300
flat angles P-C4'-P energy: -56.854
tors. eta vs tors. theta energy: -120.536
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -1354.017252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.017252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.414784 (E_RNA)
where:
Base-Base interactions energy: -916.181
where: short stacking energy: -393.774
Base-Backbone interact. energy: -1.251
local terms energy: -437.982528
where:
bonds (distance) C4'-P energy: -82.536
bonds (distance) P-C4' energy: -80.195
flat angles C4'-P-C4' energy: -89.552
flat angles P-C4'-P energy: -65.741
tors. eta vs tors. theta energy: -119.959
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -1335.300342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.300342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.539202 (E_RNA)
where:
Base-Base interactions energy: -928.529
where: short stacking energy: -380.003
Base-Backbone interact. energy: -2.828
local terms energy: -407.182199
where:
bonds (distance) C4'-P energy: -74.524
bonds (distance) P-C4' energy: -93.656
flat angles C4'-P-C4' energy: -86.448
flat angles P-C4'-P energy: -44.956
tors. eta vs tors. theta energy: -107.598
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -1248.036039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.036039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.984208 (E_RNA)
where:
Base-Base interactions energy: -907.717
where: short stacking energy: -372.047
Base-Backbone interact. energy: 2.305
local terms energy: -344.571902
where:
bonds (distance) C4'-P energy: -59.413
bonds (distance) P-C4' energy: -71.681
flat angles C4'-P-C4' energy: -81.166
flat angles P-C4'-P energy: -41.242
tors. eta vs tors. theta energy: -91.070
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -1112.918333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.918333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.163782 (E_RNA)
where:
Base-Base interactions energy: -780.859
where: short stacking energy: -296.486
Base-Backbone interact. energy: -2.096
local terms energy: -341.209090
where:
bonds (distance) C4'-P energy: -80.368
bonds (distance) P-C4' energy: -67.616
flat angles C4'-P-C4' energy: -69.021
flat angles P-C4'-P energy: -55.667
tors. eta vs tors. theta energy: -68.537
Dist. restrs. and SS energy: 11.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1688.967807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.967807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.323316 (E_RNA)
where:
Base-Base interactions energy: -1190.523
where: short stacking energy: -504.968
Base-Backbone interact. energy: -1.749
local terms energy: -498.050838
where:
bonds (distance) C4'-P energy: -86.849
bonds (distance) P-C4' energy: -96.561
flat angles C4'-P-C4' energy: -103.526
flat angles P-C4'-P energy: -69.871
tors. eta vs tors. theta energy: -141.244
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1628.477544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.477544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.217139 (E_RNA)
where:
Base-Base interactions energy: -1129.160
where: short stacking energy: -492.184
Base-Backbone interact. energy: -0.439
local terms energy: -500.617706
where:
bonds (distance) C4'-P energy: -85.490
bonds (distance) P-C4' energy: -91.025
flat angles C4'-P-C4' energy: -104.599
flat angles P-C4'-P energy: -77.339
tors. eta vs tors. theta energy: -142.165
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1568.295414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.295414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.643548 (E_RNA)
where:
Base-Base interactions energy: -1105.042
where: short stacking energy: -493.008
Base-Backbone interact. energy: -1.874
local terms energy: -462.727377
where:
bonds (distance) C4'-P energy: -88.282
bonds (distance) P-C4' energy: -79.199
flat angles C4'-P-C4' energy: -99.218
flat angles P-C4'-P energy: -56.870
tors. eta vs tors. theta energy: -139.158
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1499.847127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.847127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.801891 (E_RNA)
where:
Base-Base interactions energy: -1053.035
where: short stacking energy: -437.804
Base-Backbone interact. energy: -1.832
local terms energy: -445.934909
where:
bonds (distance) C4'-P energy: -87.531
bonds (distance) P-C4' energy: -89.434
flat angles C4'-P-C4' energy: -94.517
flat angles P-C4'-P energy: -57.447
tors. eta vs tors. theta energy: -117.007
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1431.328482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.601973 (E_RNA)
where:
Base-Base interactions energy: -984.791
where: short stacking energy: -414.090
Base-Backbone interact. energy: -0.739
local terms energy: -448.071898
where:
bonds (distance) C4'-P energy: -89.980
bonds (distance) P-C4' energy: -93.896
flat angles C4'-P-C4' energy: -95.818
flat angles P-C4'-P energy: -61.827
tors. eta vs tors. theta energy: -106.551
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1419.244508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.244508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.891712 (E_RNA)
where:
Base-Base interactions energy: -1002.050
where: short stacking energy: -449.536
Base-Backbone interact. energy: -1.159
local terms energy: -417.682757
where:
bonds (distance) C4'-P energy: -66.494
bonds (distance) P-C4' energy: -86.125
flat angles C4'-P-C4' energy: -84.438
flat angles P-C4'-P energy: -59.093
tors. eta vs tors. theta energy: -121.533
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -1385.521373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.521373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.787565 (E_RNA)
where:
Base-Base interactions energy: -979.757
where: short stacking energy: -417.191
Base-Backbone interact. energy: 0.091
local terms energy: -408.121761
where:
bonds (distance) C4'-P energy: -66.288
bonds (distance) P-C4' energy: -71.650
flat angles C4'-P-C4' energy: -87.766
flat angles P-C4'-P energy: -62.508
tors. eta vs tors. theta energy: -119.909
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -1344.775817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.775817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.233583 (E_RNA)
where:
Base-Base interactions energy: -925.770
where: short stacking energy: -379.705
Base-Backbone interact. energy: -0.935
local terms energy: -421.528879
where:
bonds (distance) C4'-P energy: -88.181
bonds (distance) P-C4' energy: -84.842
flat angles C4'-P-C4' energy: -84.507
flat angles P-C4'-P energy: -57.254
tors. eta vs tors. theta energy: -106.745
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -1279.072453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.072453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.790074 (E_RNA)
where:
Base-Base interactions energy: -897.516
where: short stacking energy: -385.693
Base-Backbone interact. energy: -1.475
local terms energy: -382.799066
where:
bonds (distance) C4'-P energy: -63.358
bonds (distance) P-C4' energy: -79.047
flat angles C4'-P-C4' energy: -93.841
flat angles P-C4'-P energy: -50.575
tors. eta vs tors. theta energy: -95.978
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -1117.000382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.000382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.711680 (E_RNA)
where:
Base-Base interactions energy: -782.211
where: short stacking energy: -320.146
Base-Backbone interact. energy: 2.560
local terms energy: -354.061296
where:
bonds (distance) C4'-P energy: -77.724
bonds (distance) P-C4' energy: -59.726
flat angles C4'-P-C4' energy: -87.863
flat angles P-C4'-P energy: -52.979
tors. eta vs tors. theta energy: -75.769
Dist. restrs. and SS energy: 16.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1690.871023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.871023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.220866 (E_RNA)
where:
Base-Base interactions energy: -1196.335
where: short stacking energy: -488.543
Base-Backbone interact. energy: 1.895
local terms energy: -497.780468
where:
bonds (distance) C4'-P energy: -87.558
bonds (distance) P-C4' energy: -95.654
flat angles C4'-P-C4' energy: -105.888
flat angles P-C4'-P energy: -73.693
tors. eta vs tors. theta energy: -134.988
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1605.700719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.700719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.468531 (E_RNA)
where:
Base-Base interactions energy: -1136.075
where: short stacking energy: -488.401
Base-Backbone interact. energy: -1.663
local terms energy: -469.730120
where:
bonds (distance) C4'-P energy: -84.809
bonds (distance) P-C4' energy: -91.223
flat angles C4'-P-C4' energy: -97.203
flat angles P-C4'-P energy: -61.336
tors. eta vs tors. theta energy: -135.159
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1580.218141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.218141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.902446 (E_RNA)
where:
Base-Base interactions energy: -1125.968
where: short stacking energy: -497.150
Base-Backbone interact. energy: 1.348
local terms energy: -458.282704
where:
bonds (distance) C4'-P energy: -69.748
bonds (distance) P-C4' energy: -77.072
flat angles C4'-P-C4' energy: -105.485
flat angles P-C4'-P energy: -60.625
tors. eta vs tors. theta energy: -145.353
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1494.146483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.117038 (E_RNA)
where:
Base-Base interactions energy: -1050.698
where: short stacking energy: -432.320
Base-Backbone interact. energy: 2.746
local terms energy: -451.165686
where:
bonds (distance) C4'-P energy: -82.457
bonds (distance) P-C4' energy: -88.282
flat angles C4'-P-C4' energy: -98.926
flat angles P-C4'-P energy: -60.262
tors. eta vs tors. theta energy: -121.239
Dist. restrs. and SS energy: 4.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1466.463086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.463086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.589362 (E_RNA)
where:
Base-Base interactions energy: -1010.741
where: short stacking energy: -448.816
Base-Backbone interact. energy: -0.763
local terms energy: -456.085042
where:
bonds (distance) C4'-P energy: -82.202
bonds (distance) P-C4' energy: -83.424
flat angles C4'-P-C4' energy: -99.125
flat angles P-C4'-P energy: -67.124
tors. eta vs tors. theta energy: -124.211
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1417.231400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.311552 (E_RNA)
where:
Base-Base interactions energy: -1002.197
where: short stacking energy: -431.039
Base-Backbone interact. energy: -1.469
local terms energy: -416.645674
where:
bonds (distance) C4'-P energy: -72.480
bonds (distance) P-C4' energy: -72.225
flat angles C4'-P-C4' energy: -96.228
flat angles P-C4'-P energy: -57.589
tors. eta vs tors. theta energy: -118.124
Dist. restrs. and SS energy: 3.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -1358.132662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.211408 (E_RNA)
where:
Base-Base interactions energy: -950.582
where: short stacking energy: -388.707
Base-Backbone interact. energy: -1.967
local terms energy: -406.662493
where:
bonds (distance) C4'-P energy: -84.234
bonds (distance) P-C4' energy: -80.944
flat angles C4'-P-C4' energy: -81.155
flat angles P-C4'-P energy: -53.964
tors. eta vs tors. theta energy: -106.365
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -1286.209586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.209586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.622916 (E_RNA)
where:
Base-Base interactions energy: -913.098
where: short stacking energy: -373.012
Base-Backbone interact. energy: -0.752
local terms energy: -375.772979
where:
bonds (distance) C4'-P energy: -78.674
bonds (distance) P-C4' energy: -70.446
flat angles C4'-P-C4' energy: -87.865
flat angles P-C4'-P energy: -55.852
tors. eta vs tors. theta energy: -82.935
Dist. restrs. and SS energy: 3.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -1276.812553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.812553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.436475 (E_RNA)
where:
Base-Base interactions energy: -911.977
where: short stacking energy: -371.695
Base-Backbone interact. energy: -2.201
local terms energy: -365.258315
where:
bonds (distance) C4'-P energy: -71.301
bonds (distance) P-C4' energy: -75.198
flat angles C4'-P-C4' energy: -82.565
flat angles P-C4'-P energy: -51.005
tors. eta vs tors. theta energy: -85.189
Dist. restrs. and SS energy: 2.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -1102.262903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.932638 (E_RNA)
where:
Base-Base interactions energy: -770.463
where: short stacking energy: -314.251
Base-Backbone interact. energy: -0.705
local terms energy: -345.764940
where:
bonds (distance) C4'-P energy: -60.425
bonds (distance) P-C4' energy: -73.088
flat angles C4'-P-C4' energy: -82.470
flat angles P-C4'-P energy: -45.286
tors. eta vs tors. theta energy: -84.495
Dist. restrs. and SS energy: 14.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1706.290884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.290884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.684521 (E_RNA)
where:
Base-Base interactions energy: -1208.491
where: short stacking energy: -528.298
Base-Backbone interact. energy: 2.759
local terms energy: -502.951687
where:
bonds (distance) C4'-P energy: -87.391
bonds (distance) P-C4' energy: -87.735
flat angles C4'-P-C4' energy: -105.835
flat angles P-C4'-P energy: -73.227
tors. eta vs tors. theta energy: -148.763
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1603.844499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.844499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.624162 (E_RNA)
where:
Base-Base interactions energy: -1118.223
where: short stacking energy: -507.392
Base-Backbone interact. energy: 0.476
local terms energy: -488.877886
where:
bonds (distance) C4'-P energy: -90.295
bonds (distance) P-C4' energy: -91.891
flat angles C4'-P-C4' energy: -93.652
flat angles P-C4'-P energy: -68.751
tors. eta vs tors. theta energy: -144.290
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1579.809633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.809633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.526585 (E_RNA)
where:
Base-Base interactions energy: -1077.788
where: short stacking energy: -483.064
Base-Backbone interact. energy: 2.980
local terms energy: -506.718458
where:
bonds (distance) C4'-P energy: -89.110
bonds (distance) P-C4' energy: -97.772
flat angles C4'-P-C4' energy: -99.751
flat angles P-C4'-P energy: -73.175
tors. eta vs tors. theta energy: -146.911
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1522.171228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.171228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.662990 (E_RNA)
where:
Base-Base interactions energy: -1040.236
where: short stacking energy: -454.330
Base-Backbone interact. energy: -1.183
local terms energy: -482.243228
where:
bonds (distance) C4'-P energy: -97.794
bonds (distance) P-C4' energy: -84.914
flat angles C4'-P-C4' energy: -98.607
flat angles P-C4'-P energy: -64.818
tors. eta vs tors. theta energy: -136.110
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1487.249804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.249804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.286818 (E_RNA)
where:
Base-Base interactions energy: -1053.906
where: short stacking energy: -445.944
Base-Backbone interact. energy: -0.980
local terms energy: -434.401380
where:
bonds (distance) C4'-P energy: -70.546
bonds (distance) P-C4' energy: -81.433
flat angles C4'-P-C4' energy: -94.381
flat angles P-C4'-P energy: -58.796
tors. eta vs tors. theta energy: -129.246
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1420.479511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.479511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.974930 (E_RNA)
where:
Base-Base interactions energy: -999.980
where: short stacking energy: -420.726
Base-Backbone interact. energy: 0.249
local terms energy: -423.243825
where:
bonds (distance) C4'-P energy: -81.934
bonds (distance) P-C4' energy: -87.903
flat angles C4'-P-C4' energy: -76.499
flat angles P-C4'-P energy: -58.606
tors. eta vs tors. theta energy: -118.301
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -1377.501593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.501593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.778362 (E_RNA)
where:
Base-Base interactions energy: -980.927
where: short stacking energy: -405.324
Base-Backbone interact. energy: 0.428
local terms energy: -403.279108
where:
bonds (distance) C4'-P energy: -79.143
bonds (distance) P-C4' energy: -75.194
flat angles C4'-P-C4' energy: -86.784
flat angles P-C4'-P energy: -45.498
tors. eta vs tors. theta energy: -116.661
Dist. restrs. and SS energy: 6.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -1271.696673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.696673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.409946 (E_RNA)
where:
Base-Base interactions energy: -857.094
where: short stacking energy: -338.273
Base-Backbone interact. energy: -2.891
local terms energy: -418.424752
where:
bonds (distance) C4'-P energy: -88.200
bonds (distance) P-C4' energy: -94.978
flat angles C4'-P-C4' energy: -90.450
flat angles P-C4'-P energy: -61.914
tors. eta vs tors. theta energy: -82.882
Dist. restrs. and SS energy: 6.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -1242.137583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.137583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.988886 (E_RNA)
where:
Base-Base interactions energy: -880.990
where: short stacking energy: -340.942
Base-Backbone interact. energy: -0.683
local terms energy: -362.315456
where:
bonds (distance) C4'-P energy: -83.854
bonds (distance) P-C4' energy: -75.236
flat angles C4'-P-C4' energy: -70.603
flat angles P-C4'-P energy: -49.927
tors. eta vs tors. theta energy: -82.697
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -1088.312135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.312135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.889776 (E_RNA)
where:
Base-Base interactions energy: -775.702
where: short stacking energy: -315.246
Base-Backbone interact. energy: -0.042
local terms energy: -331.145461
where:
bonds (distance) C4'-P energy: -73.966
bonds (distance) P-C4' energy: -65.115
flat angles C4'-P-C4' energy: -60.067
flat angles P-C4'-P energy: -55.689
tors. eta vs tors. theta energy: -76.308
Dist. restrs. and SS energy: 18.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1677.553101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.553101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.940158 (E_RNA)
where:
Base-Base interactions energy: -1174.473
where: short stacking energy: -498.869
Base-Backbone interact. energy: -0.305
local terms energy: -504.162134
where:
bonds (distance) C4'-P energy: -96.544
bonds (distance) P-C4' energy: -93.246
flat angles C4'-P-C4' energy: -97.988
flat angles P-C4'-P energy: -69.224
tors. eta vs tors. theta energy: -147.160
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1584.903946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.903946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.833064 (E_RNA)
where:
Base-Base interactions energy: -1111.034
where: short stacking energy: -480.828
Base-Backbone interact. energy: -0.866
local terms energy: -474.932116
where:
bonds (distance) C4'-P energy: -77.071
bonds (distance) P-C4' energy: -88.729
flat angles C4'-P-C4' energy: -106.641
flat angles P-C4'-P energy: -67.711
tors. eta vs tors. theta energy: -134.781
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1585.868664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.868664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.417232 (E_RNA)
where:
Base-Base interactions energy: -1095.412
where: short stacking energy: -482.017
Base-Backbone interact. energy: -0.799
local terms energy: -491.206007
where:
bonds (distance) C4'-P energy: -87.446
bonds (distance) P-C4' energy: -88.446
flat angles C4'-P-C4' energy: -97.862
flat angles P-C4'-P energy: -72.663
tors. eta vs tors. theta energy: -144.790
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1475.502872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.502872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.218826 (E_RNA)
where:
Base-Base interactions energy: -1014.198
where: short stacking energy: -455.019
Base-Backbone interact. energy: -1.098
local terms energy: -462.922431
where:
bonds (distance) C4'-P energy: -80.401
bonds (distance) P-C4' energy: -91.702
flat angles C4'-P-C4' energy: -102.441
flat angles P-C4'-P energy: -62.582
tors. eta vs tors. theta energy: -125.796
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1464.916101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.916101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.460023 (E_RNA)
where:
Base-Base interactions energy: -1041.525
where: short stacking energy: -424.403
Base-Backbone interact. energy: 0.982
local terms energy: -425.916958
where:
bonds (distance) C4'-P energy: -62.994
bonds (distance) P-C4' energy: -80.367
flat angles C4'-P-C4' energy: -96.045
flat angles P-C4'-P energy: -65.375
tors. eta vs tors. theta energy: -121.136
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -1471.582368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.582368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.277546 (E_RNA)
where:
Base-Base interactions energy: -1028.181
where: short stacking energy: -406.353
Base-Backbone interact. energy: -1.177
local terms energy: -443.919456
where:
bonds (distance) C4'-P energy: -79.719
bonds (distance) P-C4' energy: -87.130
flat angles C4'-P-C4' energy: -92.490
flat angles P-C4'-P energy: -62.074
tors. eta vs tors. theta energy: -122.506
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -1386.149377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.149377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.705593 (E_RNA)
where:
Base-Base interactions energy: -959.715
where: short stacking energy: -398.926
Base-Backbone interact. energy: -0.777
local terms energy: -427.213600
where:
bonds (distance) C4'-P energy: -94.578
bonds (distance) P-C4' energy: -70.785
flat angles C4'-P-C4' energy: -91.950
flat angles P-C4'-P energy: -58.370
tors. eta vs tors. theta energy: -111.531
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -1268.206912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.206912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.183259 (E_RNA)
where:
Base-Base interactions energy: -898.441
where: short stacking energy: -373.078
Base-Backbone interact. energy: -2.253
local terms energy: -371.489269
where:
bonds (distance) C4'-P energy: -56.973
bonds (distance) P-C4' energy: -87.306
flat angles C4'-P-C4' energy: -78.540
flat angles P-C4'-P energy: -57.073
tors. eta vs tors. theta energy: -91.597
Dist. restrs. and SS energy: 3.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -1229.682728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.682728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.065927 (E_RNA)
where:
Base-Base interactions energy: -879.663
where: short stacking energy: -348.988
Base-Backbone interact. energy: 1.430
local terms energy: -362.833678
where:
bonds (distance) C4'-P energy: -74.568
bonds (distance) P-C4' energy: -78.176
flat angles C4'-P-C4' energy: -83.764
flat angles P-C4'-P energy: -43.168
tors. eta vs tors. theta energy: -83.157
Dist. restrs. and SS energy: 11.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -1112.847632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.847632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.513177 (E_RNA)
where:
Base-Base interactions energy: -794.194
where: short stacking energy: -310.416
Base-Backbone interact. energy: 2.317
local terms energy: -337.636229
where:
bonds (distance) C4'-P energy: -74.101
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -69.051
flat angles P-C4'-P energy: -44.498
tors. eta vs tors. theta energy: -84.411
Dist. restrs. and SS energy: 16.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1673.431440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.431440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.907724 (E_RNA)
where:
Base-Base interactions energy: -1162.987
where: short stacking energy: -481.188
Base-Backbone interact. energy: 0.000
local terms energy: -511.921223
where:
bonds (distance) C4'-P energy: -92.078
bonds (distance) P-C4' energy: -88.176
flat angles C4'-P-C4' energy: -114.820
flat angles P-C4'-P energy: -73.286
tors. eta vs tors. theta energy: -143.561
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1628.815052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.748699 (E_RNA)
where:
Base-Base interactions energy: -1143.243
where: short stacking energy: -493.023
Base-Backbone interact. energy: -0.874
local terms energy: -486.631869
where:
bonds (distance) C4'-P energy: -85.685
bonds (distance) P-C4' energy: -94.701
flat angles C4'-P-C4' energy: -100.328
flat angles P-C4'-P energy: -66.337
tors. eta vs tors. theta energy: -139.580
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1566.569817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.569817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.712947 (E_RNA)
where:
Base-Base interactions energy: -1091.188
where: short stacking energy: -461.665
Base-Backbone interact. energy: -2.007
local terms energy: -474.518618
where:
bonds (distance) C4'-P energy: -80.229
bonds (distance) P-C4' energy: -91.486
flat angles C4'-P-C4' energy: -103.792
flat angles P-C4'-P energy: -55.562
tors. eta vs tors. theta energy: -143.449
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1512.200809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.200809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.055776 (E_RNA)
where:
Base-Base interactions energy: -1068.054
where: short stacking energy: -460.450
Base-Backbone interact. energy: -0.094
local terms energy: -444.907569
where:
bonds (distance) C4'-P energy: -77.705
bonds (distance) P-C4' energy: -88.823
flat angles C4'-P-C4' energy: -90.668
flat angles P-C4'-P energy: -66.161
tors. eta vs tors. theta energy: -121.550
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1459.017514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.017514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.222676 (E_RNA)
where:
Base-Base interactions energy: -1035.415
where: short stacking energy: -439.988
Base-Backbone interact. energy: -1.315
local terms energy: -423.492828
where:
bonds (distance) C4'-P energy: -63.181
bonds (distance) P-C4' energy: -78.091
flat angles C4'-P-C4' energy: -89.673
flat angles P-C4'-P energy: -69.241
tors. eta vs tors. theta energy: -123.307
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1468.682293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.682293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.385461 (E_RNA)
where:
Base-Base interactions energy: -1041.119
where: short stacking energy: -424.661
Base-Backbone interact. energy: -1.540
local terms energy: -427.726284
where:
bonds (distance) C4'-P energy: -74.668
bonds (distance) P-C4' energy: -76.429
flat angles C4'-P-C4' energy: -94.016
flat angles P-C4'-P energy: -62.436
tors. eta vs tors. theta energy: -120.177
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -1384.773449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.773449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.272804 (E_RNA)
where:
Base-Base interactions energy: -975.923
where: short stacking energy: -400.536
Base-Backbone interact. energy: -4.489
local terms energy: -407.860809
where:
bonds (distance) C4'-P energy: -72.287
bonds (distance) P-C4' energy: -75.413
flat angles C4'-P-C4' energy: -91.408
flat angles P-C4'-P energy: -55.276
tors. eta vs tors. theta energy: -113.477
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1279.039863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.039863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.569883 (E_RNA)
where:
Base-Base interactions energy: -909.033
where: short stacking energy: -372.571
Base-Backbone interact. energy: -1.107
local terms energy: -374.430000
where:
bonds (distance) C4'-P energy: -76.781
bonds (distance) P-C4' energy: -78.971
flat angles C4'-P-C4' energy: -81.416
flat angles P-C4'-P energy: -36.065
tors. eta vs tors. theta energy: -101.196
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -1227.509017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.509017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.267934 (E_RNA)
where:
Base-Base interactions energy: -849.730
where: short stacking energy: -349.360
Base-Backbone interact. energy: -1.989
local terms energy: -384.548552
where:
bonds (distance) C4'-P energy: -61.304
bonds (distance) P-C4' energy: -76.426
flat angles C4'-P-C4' energy: -89.431
flat angles P-C4'-P energy: -58.929
tors. eta vs tors. theta energy: -98.459
Dist. restrs. and SS energy: 8.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -1084.442036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.695052 (E_RNA)
where:
Base-Base interactions energy: -791.415
where: short stacking energy: -332.690
Base-Backbone interact. energy: -0.787
local terms energy: -304.493616
where:
bonds (distance) C4'-P energy: -52.790
bonds (distance) P-C4' energy: -70.588
flat angles C4'-P-C4' energy: -70.993
flat angles P-C4'-P energy: -35.212
tors. eta vs tors. theta energy: -74.911
Dist. restrs. and SS energy: 12.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1703.117932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.117932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.335030 (E_RNA)
where:
Base-Base interactions energy: -1198.154
where: short stacking energy: -500.418
Base-Backbone interact. energy: -2.555
local terms energy: -504.626397
where:
bonds (distance) C4'-P energy: -88.777
bonds (distance) P-C4' energy: -90.470
flat angles C4'-P-C4' energy: -108.253
flat angles P-C4'-P energy: -67.863
tors. eta vs tors. theta energy: -149.264
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1644.378734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.378734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.958927 (E_RNA)
where:
Base-Base interactions energy: -1154.038
where: short stacking energy: -496.379
Base-Backbone interact. energy: -0.452
local terms energy: -491.469158
where:
bonds (distance) C4'-P energy: -83.646
bonds (distance) P-C4' energy: -87.940
flat angles C4'-P-C4' energy: -111.196
flat angles P-C4'-P energy: -64.646
tors. eta vs tors. theta energy: -144.041
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1591.327351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.327351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.679562 (E_RNA)
where:
Base-Base interactions energy: -1121.079
where: short stacking energy: -472.194
Base-Backbone interact. energy: -1.040
local terms energy: -470.559918
where:
bonds (distance) C4'-P energy: -85.133
bonds (distance) P-C4' energy: -78.984
flat angles C4'-P-C4' energy: -96.215
flat angles P-C4'-P energy: -71.376
tors. eta vs tors. theta energy: -138.852
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1479.612392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.612392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.433843 (E_RNA)
where:
Base-Base interactions energy: -1043.829
where: short stacking energy: -450.524
Base-Backbone interact. energy: -2.508
local terms energy: -436.096578
where:
bonds (distance) C4'-P energy: -83.555
bonds (distance) P-C4' energy: -68.469
flat angles C4'-P-C4' energy: -97.046
flat angles P-C4'-P energy: -63.624
tors. eta vs tors. theta energy: -123.402
Dist. restrs. and SS energy: 2.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1465.816002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.816002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.462939 (E_RNA)
where:
Base-Base interactions energy: -1016.701
where: short stacking energy: -426.019
Base-Backbone interact. energy: 0.297
local terms energy: -452.059199
where:
bonds (distance) C4'-P energy: -79.702
bonds (distance) P-C4' energy: -81.813
flat angles C4'-P-C4' energy: -89.644
flat angles P-C4'-P energy: -76.891
tors. eta vs tors. theta energy: -124.010
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1407.118215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.118215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.789692 (E_RNA)
where:
Base-Base interactions energy: -961.705
where: short stacking energy: -418.763
Base-Backbone interact. energy: -3.060
local terms energy: -446.024426
where:
bonds (distance) C4'-P energy: -69.663
bonds (distance) P-C4' energy: -85.144
flat angles C4'-P-C4' energy: -102.560
flat angles P-C4'-P energy: -73.949
tors. eta vs tors. theta energy: -114.709
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1365.873141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.873141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.248997 (E_RNA)
where:
Base-Base interactions energy: -921.878
where: short stacking energy: -377.753
Base-Backbone interact. energy: -1.763
local terms energy: -445.608383
where:
bonds (distance) C4'-P energy: -86.002
bonds (distance) P-C4' energy: -82.690
flat angles C4'-P-C4' energy: -91.759
flat angles P-C4'-P energy: -66.503
tors. eta vs tors. theta energy: -118.654
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1324.142454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.727478 (E_RNA)
where:
Base-Base interactions energy: -931.168
where: short stacking energy: -388.494
Base-Backbone interact. energy: 1.615
local terms energy: -398.174097
where:
bonds (distance) C4'-P energy: -71.555
bonds (distance) P-C4' energy: -83.005
flat angles C4'-P-C4' energy: -89.149
flat angles P-C4'-P energy: -52.408
tors. eta vs tors. theta energy: -102.057
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -1226.835592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.835592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.053121 (E_RNA)
where:
Base-Base interactions energy: -858.551
where: short stacking energy: -361.378
Base-Backbone interact. energy: -0.273
local terms energy: -372.229165
where:
bonds (distance) C4'-P energy: -51.547
bonds (distance) P-C4' energy: -82.391
flat angles C4'-P-C4' energy: -92.871
flat angles P-C4'-P energy: -44.637
tors. eta vs tors. theta energy: -100.784
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -1070.627542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.627542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.146715 (E_RNA)
where:
Base-Base interactions energy: -761.899
where: short stacking energy: -329.514
Base-Backbone interact. energy: 0.196
local terms energy: -332.443997
where:
bonds (distance) C4'-P energy: -66.494
bonds (distance) P-C4' energy: -76.692
flat angles C4'-P-C4' energy: -75.389
flat angles P-C4'-P energy: -42.540
tors. eta vs tors. theta energy: -71.329
Dist. restrs. and SS energy: 23.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1692.353575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.521603 (E_RNA)
where:
Base-Base interactions energy: -1167.095
where: short stacking energy: -493.363
Base-Backbone interact. energy: -2.099
local terms energy: -525.327572
where:
bonds (distance) C4'-P energy: -86.127
bonds (distance) P-C4' energy: -105.922
flat angles C4'-P-C4' energy: -108.504
flat angles P-C4'-P energy: -83.921
tors. eta vs tors. theta energy: -140.854
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1623.291852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.291852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.415641 (E_RNA)
where:
Base-Base interactions energy: -1138.765
where: short stacking energy: -496.517
Base-Backbone interact. energy: -1.441
local terms energy: -485.209690
where:
bonds (distance) C4'-P energy: -83.439
bonds (distance) P-C4' energy: -90.367
flat angles C4'-P-C4' energy: -103.429
flat angles P-C4'-P energy: -69.876
tors. eta vs tors. theta energy: -138.100
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1588.892887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.707122 (E_RNA)
where:
Base-Base interactions energy: -1109.080
where: short stacking energy: -479.555
Base-Backbone interact. energy: -0.732
local terms energy: -481.895043
where:
bonds (distance) C4'-P energy: -75.652
bonds (distance) P-C4' energy: -88.595
flat angles C4'-P-C4' energy: -101.853
flat angles P-C4'-P energy: -73.423
tors. eta vs tors. theta energy: -142.373
Dist. restrs. and SS energy: 2.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1503.689869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.689869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.063791 (E_RNA)
where:
Base-Base interactions energy: -1066.176
where: short stacking energy: -444.529
Base-Backbone interact. energy: -4.571
local terms energy: -434.316775
where:
bonds (distance) C4'-P energy: -61.008
bonds (distance) P-C4' energy: -80.918
flat angles C4'-P-C4' energy: -102.160
flat angles P-C4'-P energy: -64.224
tors. eta vs tors. theta energy: -126.008
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1455.802188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.802188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.730482 (E_RNA)
where:
Base-Base interactions energy: -1021.460
where: short stacking energy: -427.327
Base-Backbone interact. energy: -0.918
local terms energy: -434.352150
where:
bonds (distance) C4'-P energy: -65.364
bonds (distance) P-C4' energy: -78.345
flat angles C4'-P-C4' energy: -107.295
flat angles P-C4'-P energy: -58.505
tors. eta vs tors. theta energy: -124.843
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1415.364358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.364358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.901804 (E_RNA)
where:
Base-Base interactions energy: -991.527
where: short stacking energy: -423.815
Base-Backbone interact. energy: -1.787
local terms energy: -423.586971
where:
bonds (distance) C4'-P energy: -65.192
bonds (distance) P-C4' energy: -79.511
flat angles C4'-P-C4' energy: -97.511
flat angles P-C4'-P energy: -54.254
tors. eta vs tors. theta energy: -127.119
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -1367.347183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.347183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.919613 (E_RNA)
where:
Base-Base interactions energy: -967.384
where: short stacking energy: -405.062
Base-Backbone interact. energy: -1.357
local terms energy: -401.178502
where:
bonds (distance) C4'-P energy: -63.126
bonds (distance) P-C4' energy: -93.540
flat angles C4'-P-C4' energy: -90.058
flat angles P-C4'-P energy: -47.332
tors. eta vs tors. theta energy: -107.122
Dist. restrs. and SS energy: 2.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -1311.819938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.819938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.505425 (E_RNA)
where:
Base-Base interactions energy: -943.108
where: short stacking energy: -399.231
Base-Backbone interact. energy: 1.437
local terms energy: -371.834427
where:
bonds (distance) C4'-P energy: -51.799
bonds (distance) P-C4' energy: -74.584
flat angles C4'-P-C4' energy: -88.016
flat angles P-C4'-P energy: -49.942
tors. eta vs tors. theta energy: -107.494
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -1193.624144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.624144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.073954 (E_RNA)
where:
Base-Base interactions energy: -846.116
where: short stacking energy: -348.741
Base-Backbone interact. energy: 3.023
local terms energy: -359.981386
where:
bonds (distance) C4'-P energy: -76.724
bonds (distance) P-C4' energy: -74.553
flat angles C4'-P-C4' energy: -66.800
flat angles P-C4'-P energy: -53.146
tors. eta vs tors. theta energy: -88.758
Dist. restrs. and SS energy: 9.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -1125.073937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.073937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.045238 (E_RNA)
where:
Base-Base interactions energy: -795.198
where: short stacking energy: -335.397
Base-Backbone interact. energy: 1.379
local terms energy: -348.226595
where:
bonds (distance) C4'-P energy: -68.255
bonds (distance) P-C4' energy: -61.329
flat angles C4'-P-C4' energy: -87.242
flat angles P-C4'-P energy: -48.283
tors. eta vs tors. theta energy: -83.117
Dist. restrs. and SS energy: 16.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1691.063985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.063985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.063507 (E_RNA)
where:
Base-Base interactions energy: -1192.732
where: short stacking energy: -509.570
Base-Backbone interact. energy: 1.519
local terms energy: -501.850494
where:
bonds (distance) C4'-P energy: -85.506
bonds (distance) P-C4' energy: -93.201
flat angles C4'-P-C4' energy: -102.365
flat angles P-C4'-P energy: -71.805
tors. eta vs tors. theta energy: -148.973
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1625.006424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.006424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.253439 (E_RNA)
where:
Base-Base interactions energy: -1137.037
where: short stacking energy: -497.114
Base-Backbone interact. energy: 0.565
local terms energy: -490.781842
where:
bonds (distance) C4'-P energy: -88.930
bonds (distance) P-C4' energy: -87.790
flat angles C4'-P-C4' energy: -104.982
flat angles P-C4'-P energy: -69.147
tors. eta vs tors. theta energy: -139.933
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1590.226166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.226166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.509173 (E_RNA)
where:
Base-Base interactions energy: -1104.777
where: short stacking energy: -462.629
Base-Backbone interact. energy: -2.391
local terms energy: -485.340906
where:
bonds (distance) C4'-P energy: -92.129
bonds (distance) P-C4' energy: -102.482
flat angles C4'-P-C4' energy: -94.427
flat angles P-C4'-P energy: -65.095
tors. eta vs tors. theta energy: -131.208
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1495.116734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.116734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.890115 (E_RNA)
where:
Base-Base interactions energy: -1059.364
where: short stacking energy: -451.135
Base-Backbone interact. energy: -1.752
local terms energy: -436.774355
where:
bonds (distance) C4'-P energy: -74.538
bonds (distance) P-C4' energy: -79.775
flat angles C4'-P-C4' energy: -93.081
flat angles P-C4'-P energy: -66.479
tors. eta vs tors. theta energy: -122.901
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1498.233391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.233391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.784821 (E_RNA)
where:
Base-Base interactions energy: -1071.340
where: short stacking energy: -443.248
Base-Backbone interact. energy: -1.280
local terms energy: -427.164810
where:
bonds (distance) C4'-P energy: -81.703
bonds (distance) P-C4' energy: -77.243
flat angles C4'-P-C4' energy: -93.117
flat angles P-C4'-P energy: -51.685
tors. eta vs tors. theta energy: -123.418
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1441.062341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.062341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.844673 (E_RNA)
where:
Base-Base interactions energy: -986.195
where: short stacking energy: -436.407
Base-Backbone interact. energy: -1.970
local terms energy: -454.679399
where:
bonds (distance) C4'-P energy: -80.985
bonds (distance) P-C4' energy: -86.096
flat angles C4'-P-C4' energy: -102.273
flat angles P-C4'-P energy: -57.786
tors. eta vs tors. theta energy: -127.540
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -1381.986431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.986431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.474906 (E_RNA)
where:
Base-Base interactions energy: -962.761
where: short stacking energy: -405.592
Base-Backbone interact. energy: -0.961
local terms energy: -420.752646
where:
bonds (distance) C4'-P energy: -82.221
bonds (distance) P-C4' energy: -75.852
flat angles C4'-P-C4' energy: -87.220
flat angles P-C4'-P energy: -60.451
tors. eta vs tors. theta energy: -115.008
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -1309.232612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.232612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.014219 (E_RNA)
where:
Base-Base interactions energy: -903.414
where: short stacking energy: -375.009
Base-Backbone interact. energy: 0.063
local terms energy: -410.663230
where:
bonds (distance) C4'-P energy: -77.800
bonds (distance) P-C4' energy: -82.803
flat angles C4'-P-C4' energy: -95.554
flat angles P-C4'-P energy: -56.179
tors. eta vs tors. theta energy: -98.326
Dist. restrs. and SS energy: 4.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -1196.281839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.281839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.580391 (E_RNA)
where:
Base-Base interactions energy: -856.306
where: short stacking energy: -337.036
Base-Backbone interact. energy: -2.376
local terms energy: -343.898221
where:
bonds (distance) C4'-P energy: -62.939
bonds (distance) P-C4' energy: -74.607
flat angles C4'-P-C4' energy: -65.837
flat angles P-C4'-P energy: -49.773
tors. eta vs tors. theta energy: -90.742
Dist. restrs. and SS energy: 6.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -1133.798144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.798144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.495639 (E_RNA)
where:
Base-Base interactions energy: -808.219
where: short stacking energy: -324.442
Base-Backbone interact. energy: -0.289
local terms energy: -340.987646
where:
bonds (distance) C4'-P energy: -72.543
bonds (distance) P-C4' energy: -88.249
flat angles C4'-P-C4' energy: -70.356
flat angles P-C4'-P energy: -34.658
tors. eta vs tors. theta energy: -75.182
Dist. restrs. and SS energy: 15.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1682.762591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.762591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.619602 (E_RNA)
where:
Base-Base interactions energy: -1189.269
where: short stacking energy: -479.137
Base-Backbone interact. energy: -1.333
local terms energy: -494.016846
where:
bonds (distance) C4'-P energy: -90.983
bonds (distance) P-C4' energy: -92.454
flat angles C4'-P-C4' energy: -96.547
flat angles P-C4'-P energy: -68.843
tors. eta vs tors. theta energy: -145.190
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1614.917086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.917086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.653119 (E_RNA)
where:
Base-Base interactions energy: -1128.240
where: short stacking energy: -482.127
Base-Backbone interact. energy: -2.175
local terms energy: -486.237840
where:
bonds (distance) C4'-P energy: -86.457
bonds (distance) P-C4' energy: -86.481
flat angles C4'-P-C4' energy: -98.479
flat angles P-C4'-P energy: -69.336
tors. eta vs tors. theta energy: -145.485
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1550.208932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.208932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.050182 (E_RNA)
where:
Base-Base interactions energy: -1088.663
where: short stacking energy: -477.294
Base-Backbone interact. energy: -0.685
local terms energy: -462.702310
where:
bonds (distance) C4'-P energy: -84.180
bonds (distance) P-C4' energy: -83.645
flat angles C4'-P-C4' energy: -99.781
flat angles P-C4'-P energy: -65.861
tors. eta vs tors. theta energy: -129.237
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1543.346665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.346665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.384525 (E_RNA)
where:
Base-Base interactions energy: -1071.592
where: short stacking energy: -459.652
Base-Backbone interact. energy: -1.622
local terms energy: -472.170500
where:
bonds (distance) C4'-P energy: -75.053
bonds (distance) P-C4' energy: -91.695
flat angles C4'-P-C4' energy: -104.001
flat angles P-C4'-P energy: -71.147
tors. eta vs tors. theta energy: -130.275
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1464.169103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.768537 (E_RNA)
where:
Base-Base interactions energy: -1020.422
where: short stacking energy: -437.928
Base-Backbone interact. energy: -2.520
local terms energy: -442.826388
where:
bonds (distance) C4'-P energy: -84.840
bonds (distance) P-C4' energy: -70.837
flat angles C4'-P-C4' energy: -87.979
flat angles P-C4'-P energy: -71.937
tors. eta vs tors. theta energy: -127.232
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1469.989471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.989471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.066072 (E_RNA)
where:
Base-Base interactions energy: -1034.061
where: short stacking energy: -444.501
Base-Backbone interact. energy: -1.060
local terms energy: -436.944852
where:
bonds (distance) C4'-P energy: -68.473
bonds (distance) P-C4' energy: -85.515
flat angles C4'-P-C4' energy: -92.954
flat angles P-C4'-P energy: -64.683
tors. eta vs tors. theta energy: -125.320
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -1376.389621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.389621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.634438 (E_RNA)
where:
Base-Base interactions energy: -955.456
where: short stacking energy: -418.626
Base-Backbone interact. energy: 1.684
local terms energy: -423.863302
where:
bonds (distance) C4'-P energy: -72.403
bonds (distance) P-C4' energy: -83.876
flat angles C4'-P-C4' energy: -90.286
flat angles P-C4'-P energy: -57.117
tors. eta vs tors. theta energy: -120.182
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -1354.797327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.797327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.163646 (E_RNA)
where:
Base-Base interactions energy: -952.109
where: short stacking energy: -394.803
Base-Backbone interact. energy: -1.794
local terms energy: -403.260095
where:
bonds (distance) C4'-P energy: -85.484
bonds (distance) P-C4' energy: -78.443
flat angles C4'-P-C4' energy: -75.277
flat angles P-C4'-P energy: -62.163
tors. eta vs tors. theta energy: -101.894
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -1212.206197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.206197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.237482 (E_RNA)
where:
Base-Base interactions energy: -841.664
where: short stacking energy: -364.331
Base-Backbone interact. energy: -0.728
local terms energy: -375.844906
where:
bonds (distance) C4'-P energy: -89.911
bonds (distance) P-C4' energy: -77.628
flat angles C4'-P-C4' energy: -68.095
flat angles P-C4'-P energy: -36.961
tors. eta vs tors. theta energy: -103.250
Dist. restrs. and SS energy: 6.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -1127.510366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.510366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.653412 (E_RNA)
where:
Base-Base interactions energy: -793.089
where: short stacking energy: -343.492
Base-Backbone interact. energy: 1.717
local terms energy: -348.281692
where:
bonds (distance) C4'-P energy: -66.340
bonds (distance) P-C4' energy: -78.590
flat angles C4'-P-C4' energy: -67.602
flat angles P-C4'-P energy: -46.654
tors. eta vs tors. theta energy: -89.096
Dist. restrs. and SS energy: 12.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1704.978387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.978387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.485468 (E_RNA)
where:
Base-Base interactions energy: -1189.964
where: short stacking energy: -488.709
Base-Backbone interact. energy: -2.731
local terms energy: -514.790636
where:
bonds (distance) C4'-P energy: -96.487
bonds (distance) P-C4' energy: -88.641
flat angles C4'-P-C4' energy: -106.265
flat angles P-C4'-P energy: -70.831
tors. eta vs tors. theta energy: -152.567
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1628.665343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.665343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.562309 (E_RNA)
where:
Base-Base interactions energy: -1128.664
where: short stacking energy: -487.294
Base-Backbone interact. energy: -1.298
local terms energy: -500.600640
where:
bonds (distance) C4'-P energy: -91.073
bonds (distance) P-C4' energy: -88.548
flat angles C4'-P-C4' energy: -106.018
flat angles P-C4'-P energy: -68.806
tors. eta vs tors. theta energy: -146.155
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1579.852030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.852030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.225749 (E_RNA)
where:
Base-Base interactions energy: -1122.496
where: short stacking energy: -510.909
Base-Backbone interact. energy: -0.512
local terms energy: -459.218124
where:
bonds (distance) C4'-P energy: -89.407
bonds (distance) P-C4' energy: -63.901
flat angles C4'-P-C4' energy: -92.518
flat angles P-C4'-P energy: -67.456
tors. eta vs tors. theta energy: -145.937
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1528.925637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.925637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.447854 (E_RNA)
where:
Base-Base interactions energy: -1064.917
where: short stacking energy: -468.227
Base-Backbone interact. energy: 0.476
local terms energy: -467.006904
where:
bonds (distance) C4'-P energy: -88.097
bonds (distance) P-C4' energy: -78.662
flat angles C4'-P-C4' energy: -94.502
flat angles P-C4'-P energy: -67.450
tors. eta vs tors. theta energy: -138.296
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1514.939805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.939805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.593187 (E_RNA)
where:
Base-Base interactions energy: -1058.935
where: short stacking energy: -434.823
Base-Backbone interact. energy: -0.832
local terms energy: -457.826606
where:
bonds (distance) C4'-P energy: -90.309
bonds (distance) P-C4' energy: -84.343
flat angles C4'-P-C4' energy: -97.814
flat angles P-C4'-P energy: -59.382
tors. eta vs tors. theta energy: -125.979
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -1407.414947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.414947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.300717 (E_RNA)
where:
Base-Base interactions energy: -969.844
where: short stacking energy: -432.322
Base-Backbone interact. energy: -0.266
local terms energy: -439.189975
where:
bonds (distance) C4'-P energy: -84.306
bonds (distance) P-C4' energy: -78.127
flat angles C4'-P-C4' energy: -101.007
flat angles P-C4'-P energy: -55.207
tors. eta vs tors. theta energy: -120.543
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -1329.181956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.181956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.647038 (E_RNA)
where:
Base-Base interactions energy: -946.164
where: short stacking energy: -401.749
Base-Backbone interact. energy: 1.464
local terms energy: -385.946433
where:
bonds (distance) C4'-P energy: -75.292
bonds (distance) P-C4' energy: -50.880
flat angles C4'-P-C4' energy: -90.564
flat angles P-C4'-P energy: -65.282
tors. eta vs tors. theta energy: -103.929
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -1291.973691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.806483 (E_RNA)
where:
Base-Base interactions energy: -922.773
where: short stacking energy: -400.957
Base-Backbone interact. energy: -1.929
local terms energy: -369.104624
where:
bonds (distance) C4'-P energy: -60.229
bonds (distance) P-C4' energy: -72.300
flat angles C4'-P-C4' energy: -94.452
flat angles P-C4'-P energy: -49.610
tors. eta vs tors. theta energy: -92.512
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -1217.708419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.708419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.648754 (E_RNA)
where:
Base-Base interactions energy: -845.622
where: short stacking energy: -360.908
Base-Backbone interact. energy: 3.617
local terms energy: -385.644215
where:
bonds (distance) C4'-P energy: -74.227
bonds (distance) P-C4' energy: -75.604
flat angles C4'-P-C4' energy: -86.490
flat angles P-C4'-P energy: -57.740
tors. eta vs tors. theta energy: -91.583
Dist. restrs. and SS energy: 9.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -1112.848042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.848042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.863092 (E_RNA)
where:
Base-Base interactions energy: -784.502
where: short stacking energy: -331.668
Base-Backbone interact. energy: -0.779
local terms energy: -342.581558
where:
bonds (distance) C4'-P energy: -67.728
bonds (distance) P-C4' energy: -75.114
flat angles C4'-P-C4' energy: -88.491
flat angles P-C4'-P energy: -34.300
tors. eta vs tors. theta energy: -76.949
Dist. restrs. and SS energy: 15.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1705.295714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.295714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.577374 (E_RNA)
where:
Base-Base interactions energy: -1186.094
where: short stacking energy: -502.949
Base-Backbone interact. energy: -1.313
local terms energy: -519.170249
where:
bonds (distance) C4'-P energy: -96.840
bonds (distance) P-C4' energy: -94.199
flat angles C4'-P-C4' energy: -105.319
flat angles P-C4'-P energy: -70.324
tors. eta vs tors. theta energy: -152.489
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1644.654686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.654686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.390002 (E_RNA)
where:
Base-Base interactions energy: -1154.595
where: short stacking energy: -508.995
Base-Backbone interact. energy: -1.111
local terms energy: -492.684332
where:
bonds (distance) C4'-P energy: -82.905
bonds (distance) P-C4' energy: -86.901
flat angles C4'-P-C4' energy: -102.784
flat angles P-C4'-P energy: -65.612
tors. eta vs tors. theta energy: -154.483
Dist. restrs. and SS energy: 3.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1553.448609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.448609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.612938 (E_RNA)
where:
Base-Base interactions energy: -1075.655
where: short stacking energy: -482.933
Base-Backbone interact. energy: -0.957
local terms energy: -480.000445
where:
bonds (distance) C4'-P energy: -89.885
bonds (distance) P-C4' energy: -90.693
flat angles C4'-P-C4' energy: -103.263
flat angles P-C4'-P energy: -54.414
tors. eta vs tors. theta energy: -141.745
Dist. restrs. and SS energy: 3.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1512.038119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.038119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.817054 (E_RNA)
where:
Base-Base interactions energy: -1051.945
where: short stacking energy: -445.581
Base-Backbone interact. energy: 0.327
local terms energy: -461.199005
where:
bonds (distance) C4'-P energy: -78.288
bonds (distance) P-C4' energy: -91.540
flat angles C4'-P-C4' energy: -93.853
flat angles P-C4'-P energy: -69.761
tors. eta vs tors. theta energy: -127.757
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1483.895874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.895874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.272435 (E_RNA)
where:
Base-Base interactions energy: -1051.802
where: short stacking energy: -450.142
Base-Backbone interact. energy: -3.234
local terms energy: -431.236073
where:
bonds (distance) C4'-P energy: -76.133
bonds (distance) P-C4' energy: -76.949
flat angles C4'-P-C4' energy: -89.087
flat angles P-C4'-P energy: -63.175
tors. eta vs tors. theta energy: -125.892
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1417.142850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.142850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.817733 (E_RNA)
where:
Base-Base interactions energy: -993.073
where: short stacking energy: -432.343
Base-Backbone interact. energy: -1.519
local terms energy: -424.225585
where:
bonds (distance) C4'-P energy: -75.734
bonds (distance) P-C4' energy: -70.580
flat angles C4'-P-C4' energy: -91.301
flat angles P-C4'-P energy: -68.237
tors. eta vs tors. theta energy: -118.372
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -1363.635979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.635979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.017466 (E_RNA)
where:
Base-Base interactions energy: -962.314
where: short stacking energy: -403.683
Base-Backbone interact. energy: -3.112
local terms energy: -401.590955
where:
bonds (distance) C4'-P energy: -75.632
bonds (distance) P-C4' energy: -71.065
flat angles C4'-P-C4' energy: -90.719
flat angles P-C4'-P energy: -55.830
tors. eta vs tors. theta energy: -108.344
Dist. restrs. and SS energy: 3.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -1317.115210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.115210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.726454 (E_RNA)
where:
Base-Base interactions energy: -935.514
where: short stacking energy: -372.057
Base-Backbone interact. energy: -2.280
local terms energy: -381.932951
where:
bonds (distance) C4'-P energy: -72.818
bonds (distance) P-C4' energy: -69.900
flat angles C4'-P-C4' energy: -86.117
flat angles P-C4'-P energy: -53.941
tors. eta vs tors. theta energy: -99.156
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -1233.637059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.637059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.405615 (E_RNA)
where:
Base-Base interactions energy: -859.414
where: short stacking energy: -371.997
Base-Backbone interact. energy: 0.829
local terms energy: -383.819965
where:
bonds (distance) C4'-P energy: -72.499
bonds (distance) P-C4' energy: -84.686
flat angles C4'-P-C4' energy: -81.807
flat angles P-C4'-P energy: -44.983
tors. eta vs tors. theta energy: -99.846
Dist. restrs. and SS energy: 8.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -1169.839897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.839897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.307468 (E_RNA)
where:
Base-Base interactions energy: -826.731
where: short stacking energy: -331.034
Base-Backbone interact. energy: 0.393
local terms energy: -356.969583
where:
bonds (distance) C4'-P energy: -77.602
bonds (distance) P-C4' energy: -67.446
flat angles C4'-P-C4' energy: -70.769
flat angles P-C4'-P energy: -67.871
tors. eta vs tors. theta energy: -73.281
Dist. restrs. and SS energy: 13.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1693.236840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.236840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.826986 (E_RNA)
where:
Base-Base interactions energy: -1180.254
where: short stacking energy: -513.194
Base-Backbone interact. energy: -1.973
local terms energy: -511.600464
where:
bonds (distance) C4'-P energy: -78.508
bonds (distance) P-C4' energy: -103.323
flat angles C4'-P-C4' energy: -107.084
flat angles P-C4'-P energy: -70.940
tors. eta vs tors. theta energy: -151.745
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1632.938392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.938392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.011087 (E_RNA)
where:
Base-Base interactions energy: -1157.753
where: short stacking energy: -492.914
Base-Backbone interact. energy: -2.627
local terms energy: -474.630838
where:
bonds (distance) C4'-P energy: -82.773
bonds (distance) P-C4' energy: -84.435
flat angles C4'-P-C4' energy: -95.213
flat angles P-C4'-P energy: -65.892
tors. eta vs tors. theta energy: -146.318
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1486.310513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.310513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.688276 (E_RNA)
where:
Base-Base interactions energy: -1043.316
where: short stacking energy: -448.853
Base-Backbone interact. energy: -0.272
local terms energy: -445.099895
where:
bonds (distance) C4'-P energy: -67.634
bonds (distance) P-C4' energy: -81.827
flat angles C4'-P-C4' energy: -104.813
flat angles P-C4'-P energy: -67.345
tors. eta vs tors. theta energy: -123.481
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1524.995484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.995484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.585086 (E_RNA)
where:
Base-Base interactions energy: -1071.414
where: short stacking energy: -457.960
Base-Backbone interact. energy: 1.042
local terms energy: -456.212534
where:
bonds (distance) C4'-P energy: -86.710
bonds (distance) P-C4' energy: -88.298
flat angles C4'-P-C4' energy: -96.008
flat angles P-C4'-P energy: -54.023
tors. eta vs tors. theta energy: -131.174
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1461.191865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.191865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.529904 (E_RNA)
where:
Base-Base interactions energy: -1020.848
where: short stacking energy: -442.740
Base-Backbone interact. energy: -0.568
local terms energy: -443.114419
where:
bonds (distance) C4'-P energy: -80.924
bonds (distance) P-C4' energy: -94.180
flat angles C4'-P-C4' energy: -99.087
flat angles P-C4'-P energy: -56.211
tors. eta vs tors. theta energy: -112.712
Dist. restrs. and SS energy: 3.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -1447.612706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.612706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.200332 (E_RNA)
where:
Base-Base interactions energy: -1027.737
where: short stacking energy: -430.548
Base-Backbone interact. energy: 2.247
local terms energy: -424.710707
where:
bonds (distance) C4'-P energy: -82.500
bonds (distance) P-C4' energy: -86.718
flat angles C4'-P-C4' energy: -87.608
flat angles P-C4'-P energy: -47.039
tors. eta vs tors. theta energy: -120.846
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -1356.250235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.250235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.797895 (E_RNA)
where:
Base-Base interactions energy: -939.487
where: short stacking energy: -379.164
Base-Backbone interact. energy: 1.849
local terms energy: -420.159725
where:
bonds (distance) C4'-P energy: -69.066
bonds (distance) P-C4' energy: -96.596
flat angles C4'-P-C4' energy: -85.574
flat angles P-C4'-P energy: -59.893
tors. eta vs tors. theta energy: -109.030
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -1294.014546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.014546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.572718 (E_RNA)
where:
Base-Base interactions energy: -899.410
where: short stacking energy: -373.055
Base-Backbone interact. energy: -1.549
local terms energy: -394.613516
where:
bonds (distance) C4'-P energy: -65.989
bonds (distance) P-C4' energy: -90.914
flat angles C4'-P-C4' energy: -85.455
flat angles P-C4'-P energy: -52.754
tors. eta vs tors. theta energy: -99.501
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -1262.557778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.557778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.957652 (E_RNA)
where:
Base-Base interactions energy: -884.274
where: short stacking energy: -377.218
Base-Backbone interact. energy: -1.290
local terms energy: -383.393499
where:
bonds (distance) C4'-P energy: -71.280
bonds (distance) P-C4' energy: -75.868
flat angles C4'-P-C4' energy: -85.060
flat angles P-C4'-P energy: -49.290
tors. eta vs tors. theta energy: -101.896
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -1166.153440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.153440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.856069 (E_RNA)
where:
Base-Base interactions energy: -803.417
where: short stacking energy: -351.989
Base-Backbone interact. energy: -2.239
local terms energy: -371.200517
where:
bonds (distance) C4'-P energy: -92.646
bonds (distance) P-C4' energy: -69.287
flat angles C4'-P-C4' energy: -81.705
flat angles P-C4'-P energy: -36.818
tors. eta vs tors. theta energy: -90.745
Dist. restrs. and SS energy: 10.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1714.060563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.060563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.771469 (E_RNA)
where:
Base-Base interactions energy: -1209.828
where: short stacking energy: -507.343
Base-Backbone interact. energy: -3.461
local terms energy: -502.483429
where:
bonds (distance) C4'-P energy: -93.317
bonds (distance) P-C4' energy: -90.699
flat angles C4'-P-C4' energy: -103.401
flat angles P-C4'-P energy: -65.472
tors. eta vs tors. theta energy: -149.595
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1655.727369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.727369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.302202 (E_RNA)
where:
Base-Base interactions energy: -1164.890
where: short stacking energy: -498.806
Base-Backbone interact. energy: -1.662
local terms energy: -491.750144
where:
bonds (distance) C4'-P energy: -82.298
bonds (distance) P-C4' energy: -76.787
flat angles C4'-P-C4' energy: -112.318
flat angles P-C4'-P energy: -66.564
tors. eta vs tors. theta energy: -153.784
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1508.415744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.415744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.917550 (E_RNA)
where:
Base-Base interactions energy: -1035.134
where: short stacking energy: -432.946
Base-Backbone interact. energy: -1.911
local terms energy: -473.872536
where:
bonds (distance) C4'-P energy: -86.960
bonds (distance) P-C4' energy: -94.207
flat angles C4'-P-C4' energy: -94.741
flat angles P-C4'-P energy: -68.575
tors. eta vs tors. theta energy: -129.389
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1546.710230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.710230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.875533 (E_RNA)
where:
Base-Base interactions energy: -1082.460
where: short stacking energy: -478.084
Base-Backbone interact. energy: -0.216
local terms energy: -468.199696
where:
bonds (distance) C4'-P energy: -80.734
bonds (distance) P-C4' energy: -74.537
flat angles C4'-P-C4' energy: -109.272
flat angles P-C4'-P energy: -64.831
tors. eta vs tors. theta energy: -138.826
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1509.034734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.034734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.289324 (E_RNA)
where:
Base-Base interactions energy: -1047.761
where: short stacking energy: -475.648
Base-Backbone interact. energy: -1.919
local terms energy: -461.609523
where:
bonds (distance) C4'-P energy: -73.368
bonds (distance) P-C4' energy: -94.617
flat angles C4'-P-C4' energy: -101.975
flat angles P-C4'-P energy: -59.660
tors. eta vs tors. theta energy: -131.989
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -1424.933902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.933902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.618992 (E_RNA)
where:
Base-Base interactions energy: -995.196
where: short stacking energy: -434.445
Base-Backbone interact. energy: -2.272
local terms energy: -429.151405
where:
bonds (distance) C4'-P energy: -76.780
bonds (distance) P-C4' energy: -81.774
flat angles C4'-P-C4' energy: -95.106
flat angles P-C4'-P energy: -57.138
tors. eta vs tors. theta energy: -118.353
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -1367.606392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.606392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.528407 (E_RNA)
where:
Base-Base interactions energy: -951.338
where: short stacking energy: -401.075
Base-Backbone interact. energy: -2.634
local terms energy: -416.556676
where:
bonds (distance) C4'-P energy: -70.845
bonds (distance) P-C4' energy: -84.151
flat angles C4'-P-C4' energy: -100.821
flat angles P-C4'-P energy: -55.391
tors. eta vs tors. theta energy: -105.348
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -1240.593498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.593498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.837869 (E_RNA)
where:
Base-Base interactions energy: -892.132
where: short stacking energy: -350.912
Base-Backbone interact. energy: 3.692
local terms energy: -355.397119
where:
bonds (distance) C4'-P energy: -61.477
bonds (distance) P-C4' energy: -62.865
flat angles C4'-P-C4' energy: -87.641
flat angles P-C4'-P energy: -48.283
tors. eta vs tors. theta energy: -95.131
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -1274.528369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.223791 (E_RNA)
where:
Base-Base interactions energy: -897.673
where: short stacking energy: -365.353
Base-Backbone interact. energy: -4.495
local terms energy: -377.056005
where:
bonds (distance) C4'-P energy: -68.198
bonds (distance) P-C4' energy: -68.662
flat angles C4'-P-C4' energy: -91.385
flat angles P-C4'-P energy: -48.187
tors. eta vs tors. theta energy: -100.624
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -1185.802580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.309931 (E_RNA)
where:
Base-Base interactions energy: -833.849
where: short stacking energy: -354.446
Base-Backbone interact. energy: -2.016
local terms energy: -357.445004
where:
bonds (distance) C4'-P energy: -61.385
bonds (distance) P-C4' energy: -81.886
flat angles C4'-P-C4' energy: -75.941
flat angles P-C4'-P energy: -41.274
tors. eta vs tors. theta energy: -96.959
Dist. restrs. and SS energy: 7.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1682.870877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.870877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.946856 (E_RNA)
where:
Base-Base interactions energy: -1185.228
where: short stacking energy: -493.640
Base-Backbone interact. energy: -2.280
local terms energy: -496.438599
where:
bonds (distance) C4'-P energy: -100.687
bonds (distance) P-C4' energy: -95.987
flat angles C4'-P-C4' energy: -100.337
flat angles P-C4'-P energy: -55.795
tors. eta vs tors. theta energy: -143.631
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1633.514900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.514900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.606950 (E_RNA)
where:
Base-Base interactions energy: -1136.383
where: short stacking energy: -522.900
Base-Backbone interact. energy: -0.733
local terms energy: -498.491513
where:
bonds (distance) C4'-P energy: -99.609
bonds (distance) P-C4' energy: -85.206
flat angles C4'-P-C4' energy: -103.649
flat angles P-C4'-P energy: -60.598
tors. eta vs tors. theta energy: -149.429
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1515.936839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.936839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.216720 (E_RNA)
where:
Base-Base interactions energy: -1053.385
where: short stacking energy: -466.264
Base-Backbone interact. energy: -1.823
local terms energy: -463.008730
where:
bonds (distance) C4'-P energy: -102.545
bonds (distance) P-C4' energy: -82.506
flat angles C4'-P-C4' energy: -92.139
flat angles P-C4'-P energy: -63.316
tors. eta vs tors. theta energy: -122.503
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1561.017407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.947883 (E_RNA)
where:
Base-Base interactions energy: -1103.148
where: short stacking energy: -454.796
Base-Backbone interact. energy: -1.322
local terms energy: -458.478103
where:
bonds (distance) C4'-P energy: -78.256
bonds (distance) P-C4' energy: -88.771
flat angles C4'-P-C4' energy: -98.032
flat angles P-C4'-P energy: -61.296
tors. eta vs tors. theta energy: -132.123
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1457.973537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.973537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.891106 (E_RNA)
where:
Base-Base interactions energy: -1032.853
where: short stacking energy: -429.008
Base-Backbone interact. energy: -0.967
local terms energy: -427.071855
where:
bonds (distance) C4'-P energy: -91.207
bonds (distance) P-C4' energy: -82.196
flat angles C4'-P-C4' energy: -90.244
flat angles P-C4'-P energy: -52.646
tors. eta vs tors. theta energy: -110.779
Dist. restrs. and SS energy: 2.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -1468.501161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.501161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.612200 (E_RNA)
where:
Base-Base interactions energy: -1042.241
where: short stacking energy: -424.543
Base-Backbone interact. energy: -2.929
local terms energy: -425.441916
where:
bonds (distance) C4'-P energy: -75.061
bonds (distance) P-C4' energy: -75.946
flat angles C4'-P-C4' energy: -85.723
flat angles P-C4'-P energy: -64.453
tors. eta vs tors. theta energy: -124.259
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -1373.071774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.071774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.594265 (E_RNA)
where:
Base-Base interactions energy: -981.230
where: short stacking energy: -411.036
Base-Backbone interact. energy: -0.872
local terms energy: -392.492142
where:
bonds (distance) C4'-P energy: -85.699
bonds (distance) P-C4' energy: -64.219
flat angles C4'-P-C4' energy: -79.020
flat angles P-C4'-P energy: -49.192
tors. eta vs tors. theta energy: -114.363
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -1259.987894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.987894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.106734 (E_RNA)
where:
Base-Base interactions energy: -919.658
where: short stacking energy: -384.346
Base-Backbone interact. energy: -1.242
local terms energy: -348.206572
where:
bonds (distance) C4'-P energy: -70.136
bonds (distance) P-C4' energy: -61.687
flat angles C4'-P-C4' energy: -80.257
flat angles P-C4'-P energy: -34.020
tors. eta vs tors. theta energy: -102.107
Dist. restrs. and SS energy: 9.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -1196.423488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.423488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.321273 (E_RNA)
where:
Base-Base interactions energy: -866.008
where: short stacking energy: -350.675
Base-Backbone interact. energy: -1.376
local terms energy: -340.936791
where:
bonds (distance) C4'-P energy: -65.026
bonds (distance) P-C4' energy: -62.971
flat angles C4'-P-C4' energy: -80.665
flat angles P-C4'-P energy: -52.675
tors. eta vs tors. theta energy: -79.600
Dist. restrs. and SS energy: 11.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -1205.152904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.152904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.919791 (E_RNA)
where:
Base-Base interactions energy: -844.802
where: short stacking energy: -345.810
Base-Backbone interact. energy: -2.005
local terms energy: -361.113594
where:
bonds (distance) C4'-P energy: -70.612
bonds (distance) P-C4' energy: -71.839
flat angles C4'-P-C4' energy: -75.161
flat angles P-C4'-P energy: -53.958
tors. eta vs tors. theta energy: -89.543
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1684.613262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.613262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.821785 (E_RNA)
where:
Base-Base interactions energy: -1173.974
where: short stacking energy: -504.817
Base-Backbone interact. energy: -1.715
local terms energy: -511.133045
where:
bonds (distance) C4'-P energy: -90.462
bonds (distance) P-C4' energy: -88.593
flat angles C4'-P-C4' energy: -107.396
flat angles P-C4'-P energy: -77.765
tors. eta vs tors. theta energy: -146.918
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1634.864010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.864010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.413638 (E_RNA)
where:
Base-Base interactions energy: -1128.099
where: short stacking energy: -487.211
Base-Backbone interact. energy: -2.147
local terms energy: -506.168182
where:
bonds (distance) C4'-P energy: -90.877
bonds (distance) P-C4' energy: -86.428
flat angles C4'-P-C4' energy: -112.593
flat angles P-C4'-P energy: -70.467
tors. eta vs tors. theta energy: -145.803
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1537.058193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.058193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.989893 (E_RNA)
where:
Base-Base interactions energy: -1086.299
where: short stacking energy: -472.866
Base-Backbone interact. energy: -1.380
local terms energy: -451.311347
where:
bonds (distance) C4'-P energy: -84.530
bonds (distance) P-C4' energy: -86.332
flat angles C4'-P-C4' energy: -96.226
flat angles P-C4'-P energy: -51.916
tors. eta vs tors. theta energy: -132.308
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1539.990558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.990558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.277257 (E_RNA)
where:
Base-Base interactions energy: -1087.073
where: short stacking energy: -457.468
Base-Backbone interact. energy: -1.357
local terms energy: -453.846988
where:
bonds (distance) C4'-P energy: -79.548
bonds (distance) P-C4' energy: -84.637
flat angles C4'-P-C4' energy: -102.439
flat angles P-C4'-P energy: -56.964
tors. eta vs tors. theta energy: -130.259
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1448.291159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.291159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.693992 (E_RNA)
where:
Base-Base interactions energy: -1008.536
where: short stacking energy: -436.338
Base-Backbone interact. energy: 0.196
local terms energy: -443.354506
where:
bonds (distance) C4'-P energy: -86.120
bonds (distance) P-C4' energy: -75.487
flat angles C4'-P-C4' energy: -95.941
flat angles P-C4'-P energy: -57.307
tors. eta vs tors. theta energy: -128.500
Dist. restrs. and SS energy: 3.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -1449.044626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.044626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.057874 (E_RNA)
where:
Base-Base interactions energy: -1011.929
where: short stacking energy: -430.692
Base-Backbone interact. energy: -1.540
local terms energy: -437.588735
where:
bonds (distance) C4'-P energy: -84.421
bonds (distance) P-C4' energy: -79.821
flat angles C4'-P-C4' energy: -94.146
flat angles P-C4'-P energy: -60.317
tors. eta vs tors. theta energy: -118.884
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -1380.841989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.841989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.917978 (E_RNA)
where:
Base-Base interactions energy: -961.979
where: short stacking energy: -400.863
Base-Backbone interact. energy: 0.552
local terms energy: -420.491133
where:
bonds (distance) C4'-P energy: -72.069
bonds (distance) P-C4' energy: -80.477
flat angles C4'-P-C4' energy: -88.131
flat angles P-C4'-P energy: -69.786
tors. eta vs tors. theta energy: -110.028
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -1308.358504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.358504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.992769 (E_RNA)
where:
Base-Base interactions energy: -914.087
where: short stacking energy: -374.684
Base-Backbone interact. energy: -0.547
local terms energy: -395.358912
where:
bonds (distance) C4'-P energy: -83.009
bonds (distance) P-C4' energy: -87.738
flat angles C4'-P-C4' energy: -86.531
flat angles P-C4'-P energy: -45.546
tors. eta vs tors. theta energy: -92.535
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -1217.303366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.303366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.823715 (E_RNA)
where:
Base-Base interactions energy: -836.837
where: short stacking energy: -337.948
Base-Backbone interact. energy: -2.913
local terms energy: -383.073844
where:
bonds (distance) C4'-P energy: -85.307
bonds (distance) P-C4' energy: -84.123
flat angles C4'-P-C4' energy: -79.074
flat angles P-C4'-P energy: -32.775
tors. eta vs tors. theta energy: -101.795
Dist. restrs. and SS energy: 5.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -1231.796211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.796211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.099416 (E_RNA)
where:
Base-Base interactions energy: -862.780
where: short stacking energy: -358.924
Base-Backbone interact. energy: -1.167
local terms energy: -374.153160
where:
bonds (distance) C4'-P energy: -70.685
bonds (distance) P-C4' energy: -77.403
flat angles C4'-P-C4' energy: -82.631
flat angles P-C4'-P energy: -48.599
tors. eta vs tors. theta energy: -94.835
Dist. restrs. and SS energy: 6.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1652.969222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.969222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.725964 (E_RNA)
where:
Base-Base interactions energy: -1151.485
where: short stacking energy: -495.099
Base-Backbone interact. energy: -1.075
local terms energy: -501.166381
where:
bonds (distance) C4'-P energy: -86.490
bonds (distance) P-C4' energy: -93.081
flat angles C4'-P-C4' energy: -104.477
flat angles P-C4'-P energy: -73.342
tors. eta vs tors. theta energy: -143.776
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1653.869525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.869525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.133794 (E_RNA)
where:
Base-Base interactions energy: -1160.341
where: short stacking energy: -482.389
Base-Backbone interact. energy: 1.465
local terms energy: -496.257856
where:
bonds (distance) C4'-P energy: -86.820
bonds (distance) P-C4' energy: -85.513
flat angles C4'-P-C4' energy: -102.571
flat angles P-C4'-P energy: -77.982
tors. eta vs tors. theta energy: -143.373
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1552.959499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.959499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.197348 (E_RNA)
where:
Base-Base interactions energy: -1077.699
where: short stacking energy: -475.968
Base-Backbone interact. energy: -2.473
local terms energy: -474.025333
where:
bonds (distance) C4'-P energy: -84.539
bonds (distance) P-C4' energy: -90.573
flat angles C4'-P-C4' energy: -90.960
flat angles P-C4'-P energy: -64.204
tors. eta vs tors. theta energy: -143.749
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1531.655889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.655889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.197992 (E_RNA)
where:
Base-Base interactions energy: -1071.666
where: short stacking energy: -446.424
Base-Backbone interact. energy: -1.765
local terms energy: -459.766677
where:
bonds (distance) C4'-P energy: -88.589
bonds (distance) P-C4' energy: -82.049
flat angles C4'-P-C4' energy: -96.236
flat angles P-C4'-P energy: -66.902
tors. eta vs tors. theta energy: -125.991
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1451.298827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.298827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.211067 (E_RNA)
where:
Base-Base interactions energy: -1013.932
where: short stacking energy: -435.988
Base-Backbone interact. energy: 2.209
local terms energy: -442.487334
where:
bonds (distance) C4'-P energy: -70.811
bonds (distance) P-C4' energy: -81.622
flat angles C4'-P-C4' energy: -103.480
flat angles P-C4'-P energy: -58.811
tors. eta vs tors. theta energy: -127.762
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1487.865609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.865609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.191715 (E_RNA)
where:
Base-Base interactions energy: -1055.648
where: short stacking energy: -432.254
Base-Backbone interact. energy: -0.133
local terms energy: -433.410666
where:
bonds (distance) C4'-P energy: -80.707
bonds (distance) P-C4' energy: -81.826
flat angles C4'-P-C4' energy: -82.633
flat angles P-C4'-P energy: -66.836
tors. eta vs tors. theta energy: -121.408
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -1368.705133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.705133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.243823 (E_RNA)
where:
Base-Base interactions energy: -948.631
where: short stacking energy: -403.831
Base-Backbone interact. energy: 1.413
local terms energy: -423.025871
where:
bonds (distance) C4'-P energy: -78.183
bonds (distance) P-C4' energy: -81.582
flat angles C4'-P-C4' energy: -92.759
flat angles P-C4'-P energy: -51.543
tors. eta vs tors. theta energy: -118.958
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -1288.973508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.973508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.230366 (E_RNA)
where:
Base-Base interactions energy: -868.225
where: short stacking energy: -366.461
Base-Backbone interact. energy: -1.150
local terms energy: -427.855551
where:
bonds (distance) C4'-P energy: -80.493
bonds (distance) P-C4' energy: -84.228
flat angles C4'-P-C4' energy: -100.998
flat angles P-C4'-P energy: -59.100
tors. eta vs tors. theta energy: -103.035
Dist. restrs. and SS energy: 8.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -1227.162239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.162239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.476074 (E_RNA)
where:
Base-Base interactions energy: -850.468
where: short stacking energy: -364.386
Base-Backbone interact. energy: -0.973
local terms energy: -382.035273
where:
bonds (distance) C4'-P energy: -71.473
bonds (distance) P-C4' energy: -82.720
flat angles C4'-P-C4' energy: -84.662
flat angles P-C4'-P energy: -51.266
tors. eta vs tors. theta energy: -91.916
Dist. restrs. and SS energy: 6.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -1168.651165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.651165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.146475 (E_RNA)
where:
Base-Base interactions energy: -816.200
where: short stacking energy: -330.078
Base-Backbone interact. energy: -2.937
local terms energy: -356.009490
where:
bonds (distance) C4'-P energy: -81.051
bonds (distance) P-C4' energy: -68.494
flat angles C4'-P-C4' energy: -84.765
flat angles P-C4'-P energy: -48.978
tors. eta vs tors. theta energy: -72.721
Dist. restrs. and SS energy: 6.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1667.279993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.279993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.892894 (E_RNA)
where:
Base-Base interactions energy: -1166.053
where: short stacking energy: -505.912
Base-Backbone interact. energy: -0.290
local terms energy: -502.550461
where:
bonds (distance) C4'-P energy: -93.662
bonds (distance) P-C4' energy: -95.717
flat angles C4'-P-C4' energy: -96.344
flat angles P-C4'-P energy: -72.227
tors. eta vs tors. theta energy: -144.600
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1648.754684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.754684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.131150 (E_RNA)
where:
Base-Base interactions energy: -1145.070
where: short stacking energy: -489.715
Base-Backbone interact. energy: -0.162
local terms energy: -504.899866
where:
bonds (distance) C4'-P energy: -87.378
bonds (distance) P-C4' energy: -97.979
flat angles C4'-P-C4' energy: -106.241
flat angles P-C4'-P energy: -68.585
tors. eta vs tors. theta energy: -144.717
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1528.705195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.705195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.026667 (E_RNA)
where:
Base-Base interactions energy: -1039.573
where: short stacking energy: -455.529
Base-Backbone interact. energy: -0.081
local terms energy: -491.372431
where:
bonds (distance) C4'-P energy: -94.101
bonds (distance) P-C4' energy: -89.414
flat angles C4'-P-C4' energy: -98.515
flat angles P-C4'-P energy: -71.703
tors. eta vs tors. theta energy: -137.639
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1554.619829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.499113 (E_RNA)
where:
Base-Base interactions energy: -1099.423
where: short stacking energy: -490.345
Base-Backbone interact. energy: -0.220
local terms energy: -456.856432
where:
bonds (distance) C4'-P energy: -92.054
bonds (distance) P-C4' energy: -77.872
flat angles C4'-P-C4' energy: -93.458
flat angles P-C4'-P energy: -64.460
tors. eta vs tors. theta energy: -129.013
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1443.997740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.997740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.609597 (E_RNA)
where:
Base-Base interactions energy: -1009.026
where: short stacking energy: -422.668
Base-Backbone interact. energy: -2.980
local terms energy: -433.604019
where:
bonds (distance) C4'-P energy: -84.214
bonds (distance) P-C4' energy: -88.040
flat angles C4'-P-C4' energy: -86.666
flat angles P-C4'-P energy: -50.154
tors. eta vs tors. theta energy: -124.529
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1414.477813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.477813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.493050 (E_RNA)
where:
Base-Base interactions energy: -1000.390
where: short stacking energy: -410.803
Base-Backbone interact. energy: -0.970
local terms energy: -415.132716
where:
bonds (distance) C4'-P energy: -70.868
bonds (distance) P-C4' energy: -88.383
flat angles C4'-P-C4' energy: -79.607
flat angles P-C4'-P energy: -62.106
tors. eta vs tors. theta energy: -114.168
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -1429.945066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.945066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.473830 (E_RNA)
where:
Base-Base interactions energy: -1017.698
where: short stacking energy: -405.835
Base-Backbone interact. energy: -2.197
local terms energy: -411.578532
where:
bonds (distance) C4'-P energy: -80.099
bonds (distance) P-C4' energy: -75.974
flat angles C4'-P-C4' energy: -83.086
flat angles P-C4'-P energy: -55.244
tors. eta vs tors. theta energy: -117.176
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -1249.704066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.704066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.381095 (E_RNA)
where:
Base-Base interactions energy: -861.341
where: short stacking energy: -350.052
Base-Backbone interact. energy: -2.709
local terms energy: -388.331617
where:
bonds (distance) C4'-P energy: -71.744
bonds (distance) P-C4' energy: -95.687
flat angles C4'-P-C4' energy: -91.097
flat angles P-C4'-P energy: -39.755
tors. eta vs tors. theta energy: -90.048
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -1240.849093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.849093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.575289 (E_RNA)
where:
Base-Base interactions energy: -867.530
where: short stacking energy: -363.226
Base-Backbone interact. energy: -3.758
local terms energy: -381.286540
where:
bonds (distance) C4'-P energy: -73.863
bonds (distance) P-C4' energy: -66.866
flat angles C4'-P-C4' energy: -89.122
flat angles P-C4'-P energy: -49.882
tors. eta vs tors. theta energy: -101.554
Dist. restrs. and SS energy: 11.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -1139.359971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.359971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.368959 (E_RNA)
where:
Base-Base interactions energy: -815.744
where: short stacking energy: -330.194
Base-Backbone interact. energy: -1.546
local terms energy: -330.078944
where:
bonds (distance) C4'-P energy: -66.283
bonds (distance) P-C4' energy: -80.268
flat angles C4'-P-C4' energy: -70.560
flat angles P-C4'-P energy: -42.024
tors. eta vs tors. theta energy: -70.943
Dist. restrs. and SS energy: 8.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1681.626226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.626226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.026639 (E_RNA)
where:
Base-Base interactions energy: -1181.632
where: short stacking energy: -508.100
Base-Backbone interact. energy: -4.016
local terms energy: -497.378113
where:
bonds (distance) C4'-P energy: -95.535
bonds (distance) P-C4' energy: -75.862
flat angles C4'-P-C4' energy: -107.414
flat angles P-C4'-P energy: -65.722
tors. eta vs tors. theta energy: -152.844
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1647.444275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.444275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.971053 (E_RNA)
where:
Base-Base interactions energy: -1147.579
where: short stacking energy: -498.139
Base-Backbone interact. energy: -2.500
local terms energy: -499.892190
where:
bonds (distance) C4'-P energy: -84.400
bonds (distance) P-C4' energy: -88.600
flat angles C4'-P-C4' energy: -105.703
flat angles P-C4'-P energy: -80.691
tors. eta vs tors. theta energy: -140.499
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1584.058097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.058097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.513599 (E_RNA)
where:
Base-Base interactions energy: -1120.373
where: short stacking energy: -464.050
Base-Backbone interact. energy: -3.902
local terms energy: -461.239016
where:
bonds (distance) C4'-P energy: -67.997
bonds (distance) P-C4' energy: -93.175
flat angles C4'-P-C4' energy: -97.894
flat angles P-C4'-P energy: -68.266
tors. eta vs tors. theta energy: -133.908
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1488.145555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.145555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.046805 (E_RNA)
where:
Base-Base interactions energy: -1051.011
where: short stacking energy: -443.688
Base-Backbone interact. energy: -0.802
local terms energy: -438.233409
where:
bonds (distance) C4'-P energy: -86.296
bonds (distance) P-C4' energy: -94.398
flat angles C4'-P-C4' energy: -90.717
flat angles P-C4'-P energy: -45.405
tors. eta vs tors. theta energy: -121.418
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1454.404433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.404433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.262366 (E_RNA)
where:
Base-Base interactions energy: -1022.098
where: short stacking energy: -433.030
Base-Backbone interact. energy: -0.046
local terms energy: -434.118401
where:
bonds (distance) C4'-P energy: -90.529
bonds (distance) P-C4' energy: -69.631
flat angles C4'-P-C4' energy: -92.107
flat angles P-C4'-P energy: -65.779
tors. eta vs tors. theta energy: -116.072
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1391.574544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.574544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.455216 (E_RNA)
where:
Base-Base interactions energy: -977.754
where: short stacking energy: -415.565
Base-Backbone interact. energy: -2.455
local terms energy: -413.247040
where:
bonds (distance) C4'-P energy: -75.140
bonds (distance) P-C4' energy: -78.202
flat angles C4'-P-C4' energy: -88.973
flat angles P-C4'-P energy: -62.299
tors. eta vs tors. theta energy: -108.633
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -1396.310194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.310194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.015012 (E_RNA)
where:
Base-Base interactions energy: -972.958
where: short stacking energy: -393.202
Base-Backbone interact. energy: -1.248
local terms energy: -423.809137
where:
bonds (distance) C4'-P energy: -85.075
bonds (distance) P-C4' energy: -85.216
flat angles C4'-P-C4' energy: -79.965
flat angles P-C4'-P energy: -63.201
tors. eta vs tors. theta energy: -110.353
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -1325.824637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.824637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.643880 (E_RNA)
where:
Base-Base interactions energy: -906.539
where: short stacking energy: -383.737
Base-Backbone interact. energy: 1.366
local terms energy: -423.471039
where:
bonds (distance) C4'-P energy: -82.459
bonds (distance) P-C4' energy: -80.457
flat angles C4'-P-C4' energy: -87.727
flat angles P-C4'-P energy: -64.681
tors. eta vs tors. theta energy: -108.147
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -1229.048815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.048815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.541410 (E_RNA)
where:
Base-Base interactions energy: -864.677
where: short stacking energy: -352.914
Base-Backbone interact. energy: -1.542
local terms energy: -374.322217
where:
bonds (distance) C4'-P energy: -73.933
bonds (distance) P-C4' energy: -81.542
flat angles C4'-P-C4' energy: -89.559
flat angles P-C4'-P energy: -50.548
tors. eta vs tors. theta energy: -78.740
Dist. restrs. and SS energy: 11.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -1150.316556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.773789 (E_RNA)
where:
Base-Base interactions energy: -818.410
where: short stacking energy: -338.532
Base-Backbone interact. energy: -2.537
local terms energy: -338.826470
where:
bonds (distance) C4'-P energy: -67.714
bonds (distance) P-C4' energy: -73.570
flat angles C4'-P-C4' energy: -81.572
flat angles P-C4'-P energy: -38.347
tors. eta vs tors. theta energy: -77.624
Dist. restrs. and SS energy: 9.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1686.635426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.635426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.639190 (E_RNA)
where:
Base-Base interactions energy: -1170.273
where: short stacking energy: -508.652
Base-Backbone interact. energy: -4.623
local terms energy: -513.742779
where:
bonds (distance) C4'-P energy: -89.651
bonds (distance) P-C4' energy: -100.076
flat angles C4'-P-C4' energy: -101.016
flat angles P-C4'-P energy: -72.312
tors. eta vs tors. theta energy: -150.687
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1612.298993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.298993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.773399 (E_RNA)
where:
Base-Base interactions energy: -1143.346
where: short stacking energy: -482.125
Base-Backbone interact. energy: -1.340
local terms energy: -469.088146
where:
bonds (distance) C4'-P energy: -96.960
bonds (distance) P-C4' energy: -71.055
flat angles C4'-P-C4' energy: -103.102
flat angles P-C4'-P energy: -61.682
tors. eta vs tors. theta energy: -136.289
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1595.525549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.525549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.562098 (E_RNA)
where:
Base-Base interactions energy: -1133.644
where: short stacking energy: -499.428
Base-Backbone interact. energy: 1.894
local terms energy: -464.811856
where:
bonds (distance) C4'-P energy: -83.682
bonds (distance) P-C4' energy: -73.476
flat angles C4'-P-C4' energy: -98.061
flat angles P-C4'-P energy: -59.735
tors. eta vs tors. theta energy: -149.859
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1499.719196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.719196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.978648 (E_RNA)
where:
Base-Base interactions energy: -1051.301
where: short stacking energy: -461.390
Base-Backbone interact. energy: -1.114
local terms energy: -448.563971
where:
bonds (distance) C4'-P energy: -81.504
bonds (distance) P-C4' energy: -79.408
flat angles C4'-P-C4' energy: -93.124
flat angles P-C4'-P energy: -61.123
tors. eta vs tors. theta energy: -133.405
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1426.061324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.061324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.610464 (E_RNA)
where:
Base-Base interactions energy: -1006.421
where: short stacking energy: -431.112
Base-Backbone interact. energy: 1.301
local terms energy: -423.490685
where:
bonds (distance) C4'-P energy: -74.847
bonds (distance) P-C4' energy: -94.170
flat angles C4'-P-C4' energy: -93.053
flat angles P-C4'-P energy: -49.948
tors. eta vs tors. theta energy: -111.472
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -1426.853894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.853894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.502191 (E_RNA)
where:
Base-Base interactions energy: -998.277
where: short stacking energy: -431.427
Base-Backbone interact. energy: 0.099
local terms energy: -430.324197
where:
bonds (distance) C4'-P energy: -73.483
bonds (distance) P-C4' energy: -65.602
flat angles C4'-P-C4' energy: -93.907
flat angles P-C4'-P energy: -65.614
tors. eta vs tors. theta energy: -131.718
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -1362.082305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.082305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.471028 (E_RNA)
where:
Base-Base interactions energy: -958.276
where: short stacking energy: -416.514
Base-Backbone interact. energy: -2.623
local terms energy: -402.572318
where:
bonds (distance) C4'-P energy: -59.717
bonds (distance) P-C4' energy: -81.891
flat angles C4'-P-C4' energy: -81.662
flat angles P-C4'-P energy: -65.520
tors. eta vs tors. theta energy: -113.783
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -1302.371113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.371113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.424511 (E_RNA)
where:
Base-Base interactions energy: -925.957
where: short stacking energy: -390.690
Base-Backbone interact. energy: 1.264
local terms energy: -381.731139
where:
bonds (distance) C4'-P energy: -62.697
bonds (distance) P-C4' energy: -87.114
flat angles C4'-P-C4' energy: -77.118
flat angles P-C4'-P energy: -49.405
tors. eta vs tors. theta energy: -105.398
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -1220.219242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.219242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.336365 (E_RNA)
where:
Base-Base interactions energy: -865.256
where: short stacking energy: -352.195
Base-Backbone interact. energy: 1.219
local terms energy: -359.299335
where:
bonds (distance) C4'-P energy: -59.623
bonds (distance) P-C4' energy: -71.526
flat angles C4'-P-C4' energy: -88.205
flat angles P-C4'-P energy: -53.403
tors. eta vs tors. theta energy: -86.542
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -1176.780347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.780347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.393916 (E_RNA)
where:
Base-Base interactions energy: -809.992
where: short stacking energy: -343.425
Base-Backbone interact. energy: -1.113
local terms energy: -379.289405
where:
bonds (distance) C4'-P energy: -84.716
bonds (distance) P-C4' energy: -76.380
flat angles C4'-P-C4' energy: -79.670
flat angles P-C4'-P energy: -53.662
tors. eta vs tors. theta energy: -84.861
Dist. restrs. and SS energy: 13.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1698.224502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.224502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.649505 (E_RNA)
where:
Base-Base interactions energy: -1201.778
where: short stacking energy: -518.224
Base-Backbone interact. energy: -1.586
local terms energy: -496.286101
where:
bonds (distance) C4'-P energy: -83.194
bonds (distance) P-C4' energy: -84.734
flat angles C4'-P-C4' energy: -111.377
flat angles P-C4'-P energy: -63.402
tors. eta vs tors. theta energy: -153.579
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1634.371654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.371654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.982851 (E_RNA)
where:
Base-Base interactions energy: -1147.710
where: short stacking energy: -474.384
Base-Backbone interact. energy: -2.479
local terms energy: -485.794270
where:
bonds (distance) C4'-P energy: -96.756
bonds (distance) P-C4' energy: -94.872
flat angles C4'-P-C4' energy: -99.723
flat angles P-C4'-P energy: -68.679
tors. eta vs tors. theta energy: -125.764
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1584.424935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.424935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.622298 (E_RNA)
where:
Base-Base interactions energy: -1112.646
where: short stacking energy: -459.248
Base-Backbone interact. energy: -0.803
local terms energy: -472.172625
where:
bonds (distance) C4'-P energy: -79.485
bonds (distance) P-C4' energy: -91.783
flat angles C4'-P-C4' energy: -93.702
flat angles P-C4'-P energy: -65.740
tors. eta vs tors. theta energy: -141.463
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1507.209958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.209958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.991797 (E_RNA)
where:
Base-Base interactions energy: -1041.536
where: short stacking energy: -440.854
Base-Backbone interact. energy: -1.071
local terms energy: -466.384648
where:
bonds (distance) C4'-P energy: -98.767
bonds (distance) P-C4' energy: -88.181
flat angles C4'-P-C4' energy: -85.629
flat angles P-C4'-P energy: -69.312
tors. eta vs tors. theta energy: -124.497
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1489.171038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.171038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.655583 (E_RNA)
where:
Base-Base interactions energy: -1055.946
where: short stacking energy: -461.605
Base-Backbone interact. energy: -1.100
local terms energy: -433.609929
where:
bonds (distance) C4'-P energy: -78.789
bonds (distance) P-C4' energy: -67.428
flat angles C4'-P-C4' energy: -97.596
flat angles P-C4'-P energy: -63.315
tors. eta vs tors. theta energy: -126.481
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -1375.533955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.533955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.807079 (E_RNA)
where:
Base-Base interactions energy: -960.426
where: short stacking energy: -406.036
Base-Backbone interact. energy: -1.324
local terms energy: -417.057643
where:
bonds (distance) C4'-P energy: -77.973
bonds (distance) P-C4' energy: -95.164
flat angles C4'-P-C4' energy: -91.469
flat angles P-C4'-P energy: -48.610
tors. eta vs tors. theta energy: -103.841
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -1364.817068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.817068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.921112 (E_RNA)
where:
Base-Base interactions energy: -960.360
where: short stacking energy: -419.456
Base-Backbone interact. energy: -0.851
local terms energy: -405.710171
where:
bonds (distance) C4'-P energy: -68.045
bonds (distance) P-C4' energy: -80.889
flat angles C4'-P-C4' energy: -97.116
flat angles P-C4'-P energy: -45.411
tors. eta vs tors. theta energy: -114.249
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -1272.310770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.310770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.115564 (E_RNA)
where:
Base-Base interactions energy: -893.969
where: short stacking energy: -363.937
Base-Backbone interact. energy: -1.775
local terms energy: -379.370732
where:
bonds (distance) C4'-P energy: -72.055
bonds (distance) P-C4' energy: -69.196
flat angles C4'-P-C4' energy: -87.660
flat angles P-C4'-P energy: -55.009
tors. eta vs tors. theta energy: -95.451
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -1216.421600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.421600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.746985 (E_RNA)
where:
Base-Base interactions energy: -885.184
where: short stacking energy: -370.453
Base-Backbone interact. energy: -3.546
local terms energy: -334.017075
where:
bonds (distance) C4'-P energy: -51.768
bonds (distance) P-C4' energy: -63.720
flat angles C4'-P-C4' energy: -69.981
flat angles P-C4'-P energy: -52.195
tors. eta vs tors. theta energy: -96.353
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -1170.067002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.067002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.568156 (E_RNA)
where:
Base-Base interactions energy: -843.247
where: short stacking energy: -366.293
Base-Backbone interact. energy: -1.292
local terms energy: -348.029950
where:
bonds (distance) C4'-P energy: -81.721
bonds (distance) P-C4' energy: -57.863
flat angles C4'-P-C4' energy: -88.457
flat angles P-C4'-P energy: -32.380
tors. eta vs tors. theta energy: -87.609
Dist. restrs. and SS energy: 22.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1691.669130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.669130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.422664 (E_RNA)
where:
Base-Base interactions energy: -1188.582
where: short stacking energy: -513.249
Base-Backbone interact. energy: -4.423
local terms energy: -500.417794
where:
bonds (distance) C4'-P energy: -86.263
bonds (distance) P-C4' energy: -87.709
flat angles C4'-P-C4' energy: -105.762
flat angles P-C4'-P energy: -71.378
tors. eta vs tors. theta energy: -149.306
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1616.771831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.771831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.599693 (E_RNA)
where:
Base-Base interactions energy: -1150.838
where: short stacking energy: -484.007
Base-Backbone interact. energy: -3.454
local terms energy: -464.308460
where:
bonds (distance) C4'-P energy: -69.961
bonds (distance) P-C4' energy: -96.062
flat angles C4'-P-C4' energy: -104.380
flat angles P-C4'-P energy: -52.311
tors. eta vs tors. theta energy: -141.595
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1587.561545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.733478 (E_RNA)
where:
Base-Base interactions energy: -1110.848
where: short stacking energy: -477.400
Base-Backbone interact. energy: -1.208
local terms energy: -476.678362
where:
bonds (distance) C4'-P energy: -83.604
bonds (distance) P-C4' energy: -86.676
flat angles C4'-P-C4' energy: -106.382
flat angles P-C4'-P energy: -64.038
tors. eta vs tors. theta energy: -135.978
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1495.689253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.689253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.810850 (E_RNA)
where:
Base-Base interactions energy: -1020.313
where: short stacking energy: -463.522
Base-Backbone interact. energy: 0.759
local terms energy: -479.257071
where:
bonds (distance) C4'-P energy: -92.881
bonds (distance) P-C4' energy: -94.258
flat angles C4'-P-C4' energy: -92.889
flat angles P-C4'-P energy: -68.439
tors. eta vs tors. theta energy: -130.790
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1467.226332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.226332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.753486 (E_RNA)
where:
Base-Base interactions energy: -1049.357
where: short stacking energy: -440.926
Base-Backbone interact. energy: -2.729
local terms energy: -417.667114
where:
bonds (distance) C4'-P energy: -77.267
bonds (distance) P-C4' energy: -82.574
flat angles C4'-P-C4' energy: -90.926
flat angles P-C4'-P energy: -50.355
tors. eta vs tors. theta energy: -116.544
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1370.181516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.181516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.805453 (E_RNA)
where:
Base-Base interactions energy: -970.256
where: short stacking energy: -415.858
Base-Backbone interact. energy: -1.554
local terms energy: -399.995448
where:
bonds (distance) C4'-P energy: -83.065
bonds (distance) P-C4' energy: -82.694
flat angles C4'-P-C4' energy: -82.954
flat angles P-C4'-P energy: -43.564
tors. eta vs tors. theta energy: -107.719
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -1335.596716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.596716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.154200 (E_RNA)
where:
Base-Base interactions energy: -934.849
where: short stacking energy: -391.747
Base-Backbone interact. energy: -2.297
local terms energy: -401.008074
where:
bonds (distance) C4'-P energy: -72.260
bonds (distance) P-C4' energy: -69.628
flat angles C4'-P-C4' energy: -92.651
flat angles P-C4'-P energy: -70.780
tors. eta vs tors. theta energy: -95.688
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -1269.754021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.754021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.744243 (E_RNA)
where:
Base-Base interactions energy: -872.218
where: short stacking energy: -352.144
Base-Backbone interact. energy: 0.013
local terms energy: -401.539080
where:
bonds (distance) C4'-P energy: -79.523
bonds (distance) P-C4' energy: -79.112
flat angles C4'-P-C4' energy: -87.565
flat angles P-C4'-P energy: -53.435
tors. eta vs tors. theta energy: -101.904
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -1284.500032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.500032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.629916 (E_RNA)
where:
Base-Base interactions energy: -905.939
where: short stacking energy: -384.875
Base-Backbone interact. energy: -1.913
local terms energy: -381.778892
where:
bonds (distance) C4'-P energy: -66.039
bonds (distance) P-C4' energy: -83.762
flat angles C4'-P-C4' energy: -73.679
flat angles P-C4'-P energy: -54.127
tors. eta vs tors. theta energy: -104.173
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -1206.670935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.670935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.848071 (E_RNA)
where:
Base-Base interactions energy: -851.716
where: short stacking energy: -355.161
Base-Backbone interact. energy: -1.271
local terms energy: -358.861180
where:
bonds (distance) C4'-P energy: -60.602
bonds (distance) P-C4' energy: -87.876
flat angles C4'-P-C4' energy: -87.579
flat angles P-C4'-P energy: -33.690
tors. eta vs tors. theta energy: -89.115
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1712.026398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.026398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.041313 (E_RNA)
where:
Base-Base interactions energy: -1203.006
where: short stacking energy: -517.946
Base-Backbone interact. energy: -0.840
local terms energy: -510.196039
where:
bonds (distance) C4'-P energy: -94.754
bonds (distance) P-C4' energy: -87.130
flat angles C4'-P-C4' energy: -107.432
flat angles P-C4'-P energy: -65.335
tors. eta vs tors. theta energy: -155.545
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1613.976511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.976511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.243053 (E_RNA)
where:
Base-Base interactions energy: -1138.430
where: short stacking energy: -463.150
Base-Backbone interact. energy: -2.292
local terms energy: -474.521067
where:
bonds (distance) C4'-P energy: -84.954
bonds (distance) P-C4' energy: -92.580
flat angles C4'-P-C4' energy: -101.057
flat angles P-C4'-P energy: -68.173
tors. eta vs tors. theta energy: -127.757
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1598.278823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.278823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.595253 (E_RNA)
where:
Base-Base interactions energy: -1121.793
where: short stacking energy: -499.256
Base-Backbone interact. energy: -0.698
local terms energy: -478.104139
where:
bonds (distance) C4'-P energy: -88.328
bonds (distance) P-C4' energy: -84.415
flat angles C4'-P-C4' energy: -91.955
flat angles P-C4'-P energy: -67.588
tors. eta vs tors. theta energy: -145.818
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1511.785883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.785883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.570905 (E_RNA)
where:
Base-Base interactions energy: -1053.322
where: short stacking energy: -446.165
Base-Backbone interact. energy: -1.027
local terms energy: -460.221508
where:
bonds (distance) C4'-P energy: -84.474
bonds (distance) P-C4' energy: -94.993
flat angles C4'-P-C4' energy: -96.254
flat angles P-C4'-P energy: -62.346
tors. eta vs tors. theta energy: -122.155
Dist. restrs. and SS energy: 2.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1489.948715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.306393 (E_RNA)
where:
Base-Base interactions energy: -1031.398
where: short stacking energy: -457.404
Base-Backbone interact. energy: -4.206
local terms energy: -457.702430
where:
bonds (distance) C4'-P energy: -76.196
bonds (distance) P-C4' energy: -93.164
flat angles C4'-P-C4' energy: -88.289
flat angles P-C4'-P energy: -62.304
tors. eta vs tors. theta energy: -137.750
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1447.305768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.305768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.620053 (E_RNA)
where:
Base-Base interactions energy: -1020.262
where: short stacking energy: -427.788
Base-Backbone interact. energy: 0.728
local terms energy: -429.085326
where:
bonds (distance) C4'-P energy: -84.052
bonds (distance) P-C4' energy: -76.446
flat angles C4'-P-C4' energy: -93.860
flat angles P-C4'-P energy: -60.668
tors. eta vs tors. theta energy: -114.059
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -1326.058808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.058808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.901057 (E_RNA)
where:
Base-Base interactions energy: -906.780
where: short stacking energy: -377.318
Base-Backbone interact. energy: -0.290
local terms energy: -422.830554
where:
bonds (distance) C4'-P energy: -86.412
bonds (distance) P-C4' energy: -87.591
flat angles C4'-P-C4' energy: -94.864
flat angles P-C4'-P energy: -54.030
tors. eta vs tors. theta energy: -99.933
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -1285.976997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.976997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.072659 (E_RNA)
where:
Base-Base interactions energy: -894.287
where: short stacking energy: -367.067
Base-Backbone interact. energy: 3.541
local terms energy: -399.326905
where:
bonds (distance) C4'-P energy: -76.029
bonds (distance) P-C4' energy: -94.293
flat angles C4'-P-C4' energy: -85.569
flat angles P-C4'-P energy: -43.075
tors. eta vs tors. theta energy: -100.361
Dist. restrs. and SS energy: 4.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -1261.506058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.506058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.611731 (E_RNA)
where:
Base-Base interactions energy: -886.007
where: short stacking energy: -367.047
Base-Backbone interact. energy: 0.523
local terms energy: -380.127215
where:
bonds (distance) C4'-P energy: -84.167
bonds (distance) P-C4' energy: -63.827
flat angles C4'-P-C4' energy: -74.017
flat angles P-C4'-P energy: -56.477
tors. eta vs tors. theta energy: -101.640
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -1227.623958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.623958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.211632 (E_RNA)
where:
Base-Base interactions energy: -869.493
where: short stacking energy: -365.838
Base-Backbone interact. energy: -3.045
local terms energy: -357.673910
where:
bonds (distance) C4'-P energy: -63.718
bonds (distance) P-C4' energy: -67.529
flat angles C4'-P-C4' energy: -82.243
flat angles P-C4'-P energy: -55.069
tors. eta vs tors. theta energy: -89.114
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1696.069472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.069472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.199161 (E_RNA)
where:
Base-Base interactions energy: -1183.038
where: short stacking energy: -499.427
Base-Backbone interact. energy: -2.388
local terms energy: -512.774002
where:
bonds (distance) C4'-P energy: -97.278
bonds (distance) P-C4' energy: -95.843
flat angles C4'-P-C4' energy: -103.880
flat angles P-C4'-P energy: -64.346
tors. eta vs tors. theta energy: -151.426
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1632.319942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.319942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.038509 (E_RNA)
where:
Base-Base interactions energy: -1153.360
where: short stacking energy: -492.318
Base-Backbone interact. energy: -2.061
local terms energy: -478.616985
where:
bonds (distance) C4'-P energy: -75.697
bonds (distance) P-C4' energy: -91.345
flat angles C4'-P-C4' energy: -101.805
flat angles P-C4'-P energy: -70.772
tors. eta vs tors. theta energy: -138.999
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1581.151507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.151507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.563262 (E_RNA)
where:
Base-Base interactions energy: -1096.283
where: short stacking energy: -458.588
Base-Backbone interact. energy: -1.594
local terms energy: -485.685753
where:
bonds (distance) C4'-P energy: -83.854
bonds (distance) P-C4' energy: -82.862
flat angles C4'-P-C4' energy: -103.882
flat angles P-C4'-P energy: -77.215
tors. eta vs tors. theta energy: -137.873
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1571.285538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.285538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.054375 (E_RNA)
where:
Base-Base interactions energy: -1079.767
where: short stacking energy: -458.200
Base-Backbone interact. energy: -2.331
local terms energy: -490.956022
where:
bonds (distance) C4'-P energy: -94.675
bonds (distance) P-C4' energy: -87.223
flat angles C4'-P-C4' energy: -101.473
flat angles P-C4'-P energy: -70.993
tors. eta vs tors. theta energy: -136.592
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1460.301575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.301575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.251850 (E_RNA)
where:
Base-Base interactions energy: -1026.450
where: short stacking energy: -456.476
Base-Backbone interact. energy: -0.711
local terms energy: -435.091023
where:
bonds (distance) C4'-P energy: -73.999
bonds (distance) P-C4' energy: -87.550
flat angles C4'-P-C4' energy: -90.245
flat angles P-C4'-P energy: -54.074
tors. eta vs tors. theta energy: -129.223
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1436.028209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.028209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.723601 (E_RNA)
where:
Base-Base interactions energy: -1008.030
where: short stacking energy: -444.439
Base-Backbone interact. energy: -0.966
local terms energy: -428.727602
where:
bonds (distance) C4'-P energy: -75.147
bonds (distance) P-C4' energy: -83.552
flat angles C4'-P-C4' energy: -93.497
flat angles P-C4'-P energy: -50.299
tors. eta vs tors. theta energy: -126.232
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -1345.681876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.681876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.997347 (E_RNA)
where:
Base-Base interactions energy: -970.395
where: short stacking energy: -407.591
Base-Backbone interact. energy: -0.438
local terms energy: -376.163835
where:
bonds (distance) C4'-P energy: -73.366
bonds (distance) P-C4' energy: -70.701
flat angles C4'-P-C4' energy: -86.679
flat angles P-C4'-P energy: -40.609
tors. eta vs tors. theta energy: -104.808
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -1313.938614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.938614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.523511 (E_RNA)
where:
Base-Base interactions energy: -952.807
where: short stacking energy: -383.245
Base-Backbone interact. energy: -0.873
local terms energy: -361.843934
where:
bonds (distance) C4'-P energy: -72.827
bonds (distance) P-C4' energy: -72.152
flat angles C4'-P-C4' energy: -75.931
flat angles P-C4'-P energy: -45.664
tors. eta vs tors. theta energy: -95.270
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -1279.527352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.527352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.297834 (E_RNA)
where:
Base-Base interactions energy: -906.493
where: short stacking energy: -372.164
Base-Backbone interact. energy: -0.770
local terms energy: -374.035160
where:
bonds (distance) C4'-P energy: -57.191
bonds (distance) P-C4' energy: -63.150
flat angles C4'-P-C4' energy: -97.549
flat angles P-C4'-P energy: -57.875
tors. eta vs tors. theta energy: -98.270
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -1213.085246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.085246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.371591 (E_RNA)
where:
Base-Base interactions energy: -848.744
where: short stacking energy: -366.640
Base-Backbone interact. energy: 2.656
local terms energy: -375.284279
where:
bonds (distance) C4'-P energy: -59.186
bonds (distance) P-C4' energy: -85.878
flat angles C4'-P-C4' energy: -81.711
flat angles P-C4'-P energy: -63.315
tors. eta vs tors. theta energy: -85.195
Dist. restrs. and SS energy: 8.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1680.635111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.635111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.435306 (E_RNA)
where:
Base-Base interactions energy: -1166.273
where: short stacking energy: -494.005
Base-Backbone interact. energy: -3.445
local terms energy: -512.717642
where:
bonds (distance) C4'-P energy: -92.492
bonds (distance) P-C4' energy: -99.600
flat angles C4'-P-C4' energy: -103.653
flat angles P-C4'-P energy: -75.793
tors. eta vs tors. theta energy: -141.179
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1640.875550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.875550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.802195 (E_RNA)
where:
Base-Base interactions energy: -1171.291
where: short stacking energy: -488.591
Base-Backbone interact. energy: -2.007
local terms energy: -470.503955
where:
bonds (distance) C4'-P energy: -91.431
bonds (distance) P-C4' energy: -83.012
flat angles C4'-P-C4' energy: -88.114
flat angles P-C4'-P energy: -62.192
tors. eta vs tors. theta energy: -145.754
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1596.268227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.268227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.759341 (E_RNA)
where:
Base-Base interactions energy: -1120.273
where: short stacking energy: -484.341
Base-Backbone interact. energy: -1.673
local terms energy: -475.813697
where:
bonds (distance) C4'-P energy: -80.733
bonds (distance) P-C4' energy: -92.103
flat angles C4'-P-C4' energy: -102.782
flat angles P-C4'-P energy: -64.683
tors. eta vs tors. theta energy: -135.512
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1533.403336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.403336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.836563 (E_RNA)
where:
Base-Base interactions energy: -1063.204
where: short stacking energy: -463.383
Base-Backbone interact. energy: -1.650
local terms energy: -469.982156
where:
bonds (distance) C4'-P energy: -83.890
bonds (distance) P-C4' energy: -80.298
flat angles C4'-P-C4' energy: -100.545
flat angles P-C4'-P energy: -74.852
tors. eta vs tors. theta energy: -130.397
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1496.147236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.147236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.041153 (E_RNA)
where:
Base-Base interactions energy: -1047.230
where: short stacking energy: -461.018
Base-Backbone interact. energy: -1.571
local terms energy: -450.239279
where:
bonds (distance) C4'-P energy: -86.164
bonds (distance) P-C4' energy: -83.509
flat angles C4'-P-C4' energy: -96.324
flat angles P-C4'-P energy: -60.767
tors. eta vs tors. theta energy: -123.476
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1413.848906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.848906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.092122 (E_RNA)
where:
Base-Base interactions energy: -1006.353
where: short stacking energy: -397.025
Base-Backbone interact. energy: -2.289
local terms energy: -406.450698
where:
bonds (distance) C4'-P energy: -80.781
bonds (distance) P-C4' energy: -75.193
flat angles C4'-P-C4' energy: -84.146
flat angles P-C4'-P energy: -57.641
tors. eta vs tors. theta energy: -108.690
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1359.473248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.965671 (E_RNA)
where:
Base-Base interactions energy: -965.476
where: short stacking energy: -432.636
Base-Backbone interact. energy: -3.543
local terms energy: -391.946572
where:
bonds (distance) C4'-P energy: -62.226
bonds (distance) P-C4' energy: -75.807
flat angles C4'-P-C4' energy: -83.551
flat angles P-C4'-P energy: -51.217
tors. eta vs tors. theta energy: -119.145
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -1308.309971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.309971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.965633 (E_RNA)
where:
Base-Base interactions energy: -929.426
where: short stacking energy: -377.219
Base-Backbone interact. energy: -1.796
local terms energy: -379.743769
where:
bonds (distance) C4'-P energy: -67.382
bonds (distance) P-C4' energy: -79.888
flat angles C4'-P-C4' energy: -82.419
flat angles P-C4'-P energy: -58.082
tors. eta vs tors. theta energy: -91.973
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -1324.310281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.310281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.282588 (E_RNA)
where:
Base-Base interactions energy: -930.113
where: short stacking energy: -380.192
Base-Backbone interact. energy: -1.131
local terms energy: -396.039285
where:
bonds (distance) C4'-P energy: -81.581
bonds (distance) P-C4' energy: -73.943
flat angles C4'-P-C4' energy: -86.811
flat angles P-C4'-P energy: -50.248
tors. eta vs tors. theta energy: -103.456
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -1184.702186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.702186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.675367 (E_RNA)
where:
Base-Base interactions energy: -817.098
where: short stacking energy: -346.503
Base-Backbone interact. energy: 0.214
local terms energy: -371.791349
where:
bonds (distance) C4'-P energy: -77.953
bonds (distance) P-C4' energy: -71.099
flat angles C4'-P-C4' energy: -77.260
flat angles P-C4'-P energy: -50.643
tors. eta vs tors. theta energy: -94.836
Dist. restrs. and SS energy: 3.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1682.306982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.306982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.524990 (E_RNA)
where:
Base-Base interactions energy: -1195.070
where: short stacking energy: -512.160
Base-Backbone interact. energy: -4.130
local terms energy: -485.325363
where:
bonds (distance) C4'-P energy: -68.698
bonds (distance) P-C4' energy: -88.568
flat angles C4'-P-C4' energy: -109.108
flat angles P-C4'-P energy: -75.148
tors. eta vs tors. theta energy: -143.804
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1621.247041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.247041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.391007 (E_RNA)
where:
Base-Base interactions energy: -1133.929
where: short stacking energy: -471.519
Base-Backbone interact. energy: -1.120
local terms energy: -487.341892
where:
bonds (distance) C4'-P energy: -89.448
bonds (distance) P-C4' energy: -80.389
flat angles C4'-P-C4' energy: -108.324
flat angles P-C4'-P energy: -69.116
tors. eta vs tors. theta energy: -140.064
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1592.995605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.995605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.510335 (E_RNA)
where:
Base-Base interactions energy: -1127.062
where: short stacking energy: -478.494
Base-Backbone interact. energy: -0.347
local terms energy: -467.101539
where:
bonds (distance) C4'-P energy: -77.359
bonds (distance) P-C4' energy: -82.702
flat angles C4'-P-C4' energy: -98.790
flat angles P-C4'-P energy: -73.641
tors. eta vs tors. theta energy: -134.609
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1563.828425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.828425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.214913 (E_RNA)
where:
Base-Base interactions energy: -1079.823
where: short stacking energy: -484.978
Base-Backbone interact. energy: -2.788
local terms energy: -482.603896
where:
bonds (distance) C4'-P energy: -77.614
bonds (distance) P-C4' energy: -82.659
flat angles C4'-P-C4' energy: -102.939
flat angles P-C4'-P energy: -71.097
tors. eta vs tors. theta energy: -148.295
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1443.639185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.639185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.893208 (E_RNA)
where:
Base-Base interactions energy: -1042.125
where: short stacking energy: -436.027
Base-Backbone interact. energy: -0.920
local terms energy: -402.847720
where:
bonds (distance) C4'-P energy: -92.887
bonds (distance) P-C4' energy: -57.387
flat angles C4'-P-C4' energy: -83.266
flat angles P-C4'-P energy: -55.024
tors. eta vs tors. theta energy: -114.283
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1421.110418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.110418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.907248 (E_RNA)
where:
Base-Base interactions energy: -1006.833
where: short stacking energy: -408.288
Base-Backbone interact. energy: -1.006
local terms energy: -414.068303
where:
bonds (distance) C4'-P energy: -77.215
bonds (distance) P-C4' energy: -80.331
flat angles C4'-P-C4' energy: -87.445
flat angles P-C4'-P energy: -57.242
tors. eta vs tors. theta energy: -111.835
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -1357.659687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.659687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.015703 (E_RNA)
where:
Base-Base interactions energy: -954.368
where: short stacking energy: -402.286
Base-Backbone interact. energy: -1.725
local terms energy: -404.922747
where:
bonds (distance) C4'-P energy: -70.306
bonds (distance) P-C4' energy: -68.035
flat angles C4'-P-C4' energy: -88.391
flat angles P-C4'-P energy: -63.192
tors. eta vs tors. theta energy: -114.999
Dist. restrs. and SS energy: 3.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -1332.610972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.610972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.077324 (E_RNA)
where:
Base-Base interactions energy: -941.926
where: short stacking energy: -401.913
Base-Backbone interact. energy: -0.393
local terms energy: -391.758086
where:
bonds (distance) C4'-P energy: -63.178
bonds (distance) P-C4' energy: -81.474
flat angles C4'-P-C4' energy: -76.416
flat angles P-C4'-P energy: -64.314
tors. eta vs tors. theta energy: -106.376
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -1306.457243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.457243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.094070 (E_RNA)
where:
Base-Base interactions energy: -929.328
where: short stacking energy: -379.750
Base-Backbone interact. energy: -2.079
local terms energy: -378.687505
where:
bonds (distance) C4'-P energy: -71.153
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -79.587
flat angles P-C4'-P energy: -54.824
tors. eta vs tors. theta energy: -101.929
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -1194.702942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.702942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.290421 (E_RNA)
where:
Base-Base interactions energy: -841.666
where: short stacking energy: -336.050
Base-Backbone interact. energy: 2.098
local terms energy: -359.721686
where:
bonds (distance) C4'-P energy: -70.369
bonds (distance) P-C4' energy: -58.390
flat angles C4'-P-C4' energy: -95.505
flat angles P-C4'-P energy: -47.405
tors. eta vs tors. theta energy: -88.053
Dist. restrs. and SS energy: 4.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1717.815429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.815429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.850189 (E_RNA)
where:
Base-Base interactions energy: -1216.794
where: short stacking energy: -505.398
Base-Backbone interact. energy: -2.755
local terms energy: -499.301422
where:
bonds (distance) C4'-P energy: -89.141
bonds (distance) P-C4' energy: -100.358
flat angles C4'-P-C4' energy: -99.339
flat angles P-C4'-P energy: -67.450
tors. eta vs tors. theta energy: -143.014
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1644.101463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.101463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.145828 (E_RNA)
where:
Base-Base interactions energy: -1150.819
where: short stacking energy: -491.774
Base-Backbone interact. energy: -2.976
local terms energy: -491.350792
where:
bonds (distance) C4'-P energy: -74.192
bonds (distance) P-C4' energy: -90.434
flat angles C4'-P-C4' energy: -108.572
flat angles P-C4'-P energy: -75.824
tors. eta vs tors. theta energy: -142.329
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1603.890468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.890468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.906808 (E_RNA)
where:
Base-Base interactions energy: -1119.557
where: short stacking energy: -488.263
Base-Backbone interact. energy: -2.538
local terms energy: -483.811404
where:
bonds (distance) C4'-P energy: -97.289
bonds (distance) P-C4' energy: -76.877
flat angles C4'-P-C4' energy: -100.899
flat angles P-C4'-P energy: -67.553
tors. eta vs tors. theta energy: -141.193
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1552.638733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.075875 (E_RNA)
where:
Base-Base interactions energy: -1060.888
where: short stacking energy: -467.540
Base-Backbone interact. energy: -3.960
local terms energy: -489.228096
where:
bonds (distance) C4'-P energy: -88.922
bonds (distance) P-C4' energy: -89.715
flat angles C4'-P-C4' energy: -98.513
flat angles P-C4'-P energy: -73.646
tors. eta vs tors. theta energy: -138.431
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1435.765767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.765767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.950362 (E_RNA)
where:
Base-Base interactions energy: -1010.836
where: short stacking energy: -414.938
Base-Backbone interact. energy: 0.950
local terms energy: -427.064704
where:
bonds (distance) C4'-P energy: -81.218
bonds (distance) P-C4' energy: -83.628
flat angles C4'-P-C4' energy: -93.803
flat angles P-C4'-P energy: -61.132
tors. eta vs tors. theta energy: -107.284
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -1429.710615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.710615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.052053 (E_RNA)
where:
Base-Base interactions energy: -999.033
where: short stacking energy: -426.536
Base-Backbone interact. energy: -1.338
local terms energy: -430.680610
where:
bonds (distance) C4'-P energy: -58.027
bonds (distance) P-C4' energy: -92.810
flat angles C4'-P-C4' energy: -99.478
flat angles P-C4'-P energy: -64.883
tors. eta vs tors. theta energy: -115.483
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -1372.225658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.225658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.596484 (E_RNA)
where:
Base-Base interactions energy: -957.595
where: short stacking energy: -381.659
Base-Backbone interact. energy: -3.608
local terms energy: -412.393633
where:
bonds (distance) C4'-P energy: -75.337
bonds (distance) P-C4' energy: -75.441
flat angles C4'-P-C4' energy: -92.482
flat angles P-C4'-P energy: -62.669
tors. eta vs tors. theta energy: -106.465
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -1370.329586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.329586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.702617 (E_RNA)
where:
Base-Base interactions energy: -952.392
where: short stacking energy: -394.497
Base-Backbone interact. energy: -3.957
local terms energy: -417.353651
where:
bonds (distance) C4'-P energy: -76.756
bonds (distance) P-C4' energy: -80.575
flat angles C4'-P-C4' energy: -89.151
flat angles P-C4'-P energy: -66.589
tors. eta vs tors. theta energy: -104.283
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -1276.730584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.730584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.288595 (E_RNA)
where:
Base-Base interactions energy: -904.385
where: short stacking energy: -381.274
Base-Backbone interact. energy: -2.394
local terms energy: -372.510147
where:
bonds (distance) C4'-P energy: -80.298
bonds (distance) P-C4' energy: -70.632
flat angles C4'-P-C4' energy: -75.150
flat angles P-C4'-P energy: -43.861
tors. eta vs tors. theta energy: -102.569
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -1196.979850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.979850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.716815 (E_RNA)
where:
Base-Base interactions energy: -879.006
where: short stacking energy: -361.317
Base-Backbone interact. energy: -1.019
local terms energy: -321.692129
where:
bonds (distance) C4'-P energy: -46.819
bonds (distance) P-C4' energy: -73.448
flat angles C4'-P-C4' energy: -72.909
flat angles P-C4'-P energy: -43.437
tors. eta vs tors. theta energy: -85.078
Dist. restrs. and SS energy: 4.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1689.183447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.183447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.390453 (E_RNA)
where:
Base-Base interactions energy: -1201.667
where: short stacking energy: -497.331
Base-Backbone interact. energy: -2.489
local terms energy: -487.234522
where:
bonds (distance) C4'-P energy: -78.446
bonds (distance) P-C4' energy: -90.696
flat angles C4'-P-C4' energy: -106.856
flat angles P-C4'-P energy: -68.469
tors. eta vs tors. theta energy: -142.768
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1626.229025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.229025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.375963 (E_RNA)
where:
Base-Base interactions energy: -1143.369
where: short stacking energy: -501.146
Base-Backbone interact. energy: -1.970
local terms energy: -483.036883
where:
bonds (distance) C4'-P energy: -82.697
bonds (distance) P-C4' energy: -81.130
flat angles C4'-P-C4' energy: -106.607
flat angles P-C4'-P energy: -73.284
tors. eta vs tors. theta energy: -139.318
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1603.223248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.223248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.665345 (E_RNA)
where:
Base-Base interactions energy: -1113.969
where: short stacking energy: -494.638
Base-Backbone interact. energy: -0.683
local terms energy: -490.013358
where:
bonds (distance) C4'-P energy: -79.180
bonds (distance) P-C4' energy: -94.407
flat angles C4'-P-C4' energy: -109.762
flat angles P-C4'-P energy: -63.018
tors. eta vs tors. theta energy: -143.646
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1523.631803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.631803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.549265 (E_RNA)
where:
Base-Base interactions energy: -1061.286
where: short stacking energy: -460.456
Base-Backbone interact. energy: -1.289
local terms energy: -461.974643
where:
bonds (distance) C4'-P energy: -81.895
bonds (distance) P-C4' energy: -77.929
flat angles C4'-P-C4' energy: -102.235
flat angles P-C4'-P energy: -73.023
tors. eta vs tors. theta energy: -126.893
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1436.831651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.831651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.296374 (E_RNA)
where:
Base-Base interactions energy: -997.499
where: short stacking energy: -428.991
Base-Backbone interact. energy: -2.074
local terms energy: -438.723219
where:
bonds (distance) C4'-P energy: -70.613
bonds (distance) P-C4' energy: -82.013
flat angles C4'-P-C4' energy: -98.097
flat angles P-C4'-P energy: -65.630
tors. eta vs tors. theta energy: -122.370
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1425.743982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.743982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.726806 (E_RNA)
where:
Base-Base interactions energy: -998.062
where: short stacking energy: -446.763
Base-Backbone interact. energy: -1.774
local terms energy: -427.890730
where:
bonds (distance) C4'-P energy: -68.975
bonds (distance) P-C4' energy: -77.326
flat angles C4'-P-C4' energy: -95.105
flat angles P-C4'-P energy: -68.763
tors. eta vs tors. theta energy: -117.722
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -1351.334443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.334443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.796726 (E_RNA)
where:
Base-Base interactions energy: -926.571
where: short stacking energy: -401.780
Base-Backbone interact. energy: 1.711
local terms energy: -427.936210
where:
bonds (distance) C4'-P energy: -69.734
bonds (distance) P-C4' energy: -85.956
flat angles C4'-P-C4' energy: -92.460
flat angles P-C4'-P energy: -61.609
tors. eta vs tors. theta energy: -118.176
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -1336.301413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.301413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.677322 (E_RNA)
where:
Base-Base interactions energy: -945.336
where: short stacking energy: -382.809
Base-Backbone interact. energy: -1.018
local terms energy: -392.322885
where:
bonds (distance) C4'-P energy: -69.235
bonds (distance) P-C4' energy: -64.402
flat angles C4'-P-C4' energy: -88.625
flat angles P-C4'-P energy: -63.103
tors. eta vs tors. theta energy: -106.958
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -1272.760772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.760772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.928491 (E_RNA)
where:
Base-Base interactions energy: -903.020
where: short stacking energy: -357.006
Base-Backbone interact. energy: -0.190
local terms energy: -372.718219
where:
bonds (distance) C4'-P energy: -69.047
bonds (distance) P-C4' energy: -78.054
flat angles C4'-P-C4' energy: -73.000
flat angles P-C4'-P energy: -56.403
tors. eta vs tors. theta energy: -96.214
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -1167.658035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.658035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.173688 (E_RNA)
where:
Base-Base interactions energy: -837.450
where: short stacking energy: -361.027
Base-Backbone interact. energy: 1.451
local terms energy: -339.174163
where:
bonds (distance) C4'-P energy: -63.729
bonds (distance) P-C4' energy: -66.406
flat angles C4'-P-C4' energy: -70.204
flat angles P-C4'-P energy: -57.594
tors. eta vs tors. theta energy: -81.241
Dist. restrs. and SS energy: 7.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1683.782653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.782653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.263604 (E_RNA)
where:
Base-Base interactions energy: -1179.083
where: short stacking energy: -491.627
Base-Backbone interact. energy: -3.085
local terms energy: -504.095959
where:
bonds (distance) C4'-P energy: -91.203
bonds (distance) P-C4' energy: -95.185
flat angles C4'-P-C4' energy: -105.803
flat angles P-C4'-P energy: -65.680
tors. eta vs tors. theta energy: -146.225
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1620.255629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.255629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.268113 (E_RNA)
where:
Base-Base interactions energy: -1143.066
where: short stacking energy: -516.409
Base-Backbone interact. energy: -0.966
local terms energy: -478.236515
where:
bonds (distance) C4'-P energy: -86.000
bonds (distance) P-C4' energy: -89.114
flat angles C4'-P-C4' energy: -92.327
flat angles P-C4'-P energy: -64.032
tors. eta vs tors. theta energy: -146.763
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1607.138403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.138403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.289242 (E_RNA)
where:
Base-Base interactions energy: -1133.975
where: short stacking energy: -478.275
Base-Backbone interact. energy: -0.100
local terms energy: -474.214246
where:
bonds (distance) C4'-P energy: -88.333
bonds (distance) P-C4' energy: -86.575
flat angles C4'-P-C4' energy: -97.605
flat angles P-C4'-P energy: -62.288
tors. eta vs tors. theta energy: -139.413
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1532.441282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.441282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.279735 (E_RNA)
where:
Base-Base interactions energy: -1071.546
where: short stacking energy: -468.259
Base-Backbone interact. energy: -0.439
local terms energy: -462.294553
where:
bonds (distance) C4'-P energy: -81.492
bonds (distance) P-C4' energy: -85.766
flat angles C4'-P-C4' energy: -92.495
flat angles P-C4'-P energy: -67.584
tors. eta vs tors. theta energy: -134.957
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1475.742255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.742255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.959029 (E_RNA)
where:
Base-Base interactions energy: -1019.662
where: short stacking energy: -444.241
Base-Backbone interact. energy: -1.043
local terms energy: -456.253825
where:
bonds (distance) C4'-P energy: -77.216
bonds (distance) P-C4' energy: -78.446
flat angles C4'-P-C4' energy: -102.915
flat angles P-C4'-P energy: -75.213
tors. eta vs tors. theta energy: -122.465
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -1399.407022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.407022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.201973 (E_RNA)
where:
Base-Base interactions energy: -998.446
where: short stacking energy: -411.968
Base-Backbone interact. energy: -1.228
local terms energy: -400.528199
where:
bonds (distance) C4'-P energy: -77.391
bonds (distance) P-C4' energy: -68.678
flat angles C4'-P-C4' energy: -94.647
flat angles P-C4'-P energy: -51.986
tors. eta vs tors. theta energy: -107.826
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1387.432674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.432674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.662424 (E_RNA)
where:
Base-Base interactions energy: -960.259
where: short stacking energy: -398.166
Base-Backbone interact. energy: -1.508
local terms energy: -427.895918
where:
bonds (distance) C4'-P energy: -76.156
bonds (distance) P-C4' energy: -79.210
flat angles C4'-P-C4' energy: -93.024
flat angles P-C4'-P energy: -66.903
tors. eta vs tors. theta energy: -112.603
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -1310.189118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.189118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.781921 (E_RNA)
where:
Base-Base interactions energy: -927.351
where: short stacking energy: -382.402
Base-Backbone interact. energy: -2.553
local terms energy: -381.878210
where:
bonds (distance) C4'-P energy: -65.982
bonds (distance) P-C4' energy: -72.479
flat angles C4'-P-C4' energy: -86.185
flat angles P-C4'-P energy: -47.943
tors. eta vs tors. theta energy: -109.289
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -1257.893303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.893303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.021363 (E_RNA)
where:
Base-Base interactions energy: -880.881
where: short stacking energy: -365.864
Base-Backbone interact. energy: -1.179
local terms energy: -379.961347
where:
bonds (distance) C4'-P energy: -76.689
bonds (distance) P-C4' energy: -64.202
flat angles C4'-P-C4' energy: -81.943
flat angles P-C4'-P energy: -70.773
tors. eta vs tors. theta energy: -86.354
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -1158.662239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.455943 (E_RNA)
where:
Base-Base interactions energy: -821.641
where: short stacking energy: -321.092
Base-Backbone interact. energy: -1.348
local terms energy: -351.466070
where:
bonds (distance) C4'-P energy: -79.216
bonds (distance) P-C4' energy: -78.536
flat angles C4'-P-C4' energy: -81.165
flat angles P-C4'-P energy: -34.353
tors. eta vs tors. theta energy: -78.195
Dist. restrs. and SS energy: 15.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1681.288351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.288351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.989798 (E_RNA)
where:
Base-Base interactions energy: -1174.919
where: short stacking energy: -493.416
Base-Backbone interact. energy: -1.407
local terms energy: -506.664391
where:
bonds (distance) C4'-P energy: -93.177
bonds (distance) P-C4' energy: -103.208
flat angles C4'-P-C4' energy: -104.937
flat angles P-C4'-P energy: -61.460
tors. eta vs tors. theta energy: -143.882
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1645.307753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.307753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.897771 (E_RNA)
where:
Base-Base interactions energy: -1121.010
where: short stacking energy: -491.551
Base-Backbone interact. energy: -2.716
local terms energy: -523.172648
where:
bonds (distance) C4'-P energy: -101.097
bonds (distance) P-C4' energy: -88.501
flat angles C4'-P-C4' energy: -112.624
flat angles P-C4'-P energy: -76.631
tors. eta vs tors. theta energy: -144.320
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1604.086079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.086079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.636361 (E_RNA)
where:
Base-Base interactions energy: -1114.206
where: short stacking energy: -485.024
Base-Backbone interact. energy: -1.010
local terms energy: -490.420342
where:
bonds (distance) C4'-P energy: -82.898
bonds (distance) P-C4' energy: -77.909
flat angles C4'-P-C4' energy: -105.698
flat angles P-C4'-P energy: -75.169
tors. eta vs tors. theta energy: -148.747
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1532.948515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.948515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.518075 (E_RNA)
where:
Base-Base interactions energy: -1096.003
where: short stacking energy: -485.642
Base-Backbone interact. energy: 3.262
local terms energy: -441.776827
where:
bonds (distance) C4'-P energy: -83.293
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -94.598
flat angles P-C4'-P energy: -64.929
tors. eta vs tors. theta energy: -136.832
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1453.715036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.715036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.149376 (E_RNA)
where:
Base-Base interactions energy: -990.427
where: short stacking energy: -460.938
Base-Backbone interact. energy: 4.144
local terms energy: -469.866475
where:
bonds (distance) C4'-P energy: -78.412
bonds (distance) P-C4' energy: -98.627
flat angles C4'-P-C4' energy: -99.552
flat angles P-C4'-P energy: -75.016
tors. eta vs tors. theta energy: -118.259
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1412.417062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.417062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.841741 (E_RNA)
where:
Base-Base interactions energy: -973.386
where: short stacking energy: -404.071
Base-Backbone interact. energy: -0.224
local terms energy: -441.231925
where:
bonds (distance) C4'-P energy: -74.770
bonds (distance) P-C4' energy: -81.612
flat angles C4'-P-C4' energy: -90.885
flat angles P-C4'-P energy: -70.388
tors. eta vs tors. theta energy: -123.576
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1374.078525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.078525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.243834 (E_RNA)
where:
Base-Base interactions energy: -968.850
where: short stacking energy: -423.868
Base-Backbone interact. energy: 0.161
local terms energy: -406.554614
where:
bonds (distance) C4'-P energy: -78.047
bonds (distance) P-C4' energy: -71.643
flat angles C4'-P-C4' energy: -85.239
flat angles P-C4'-P energy: -56.576
tors. eta vs tors. theta energy: -115.050
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -1358.978896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.978896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.264905 (E_RNA)
where:
Base-Base interactions energy: -928.951
where: short stacking energy: -409.795
Base-Backbone interact. energy: -1.037
local terms energy: -431.277396
where:
bonds (distance) C4'-P energy: -81.496
bonds (distance) P-C4' energy: -86.955
flat angles C4'-P-C4' energy: -90.097
flat angles P-C4'-P energy: -60.129
tors. eta vs tors. theta energy: -112.601
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -1281.659691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.659691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.270477 (E_RNA)
where:
Base-Base interactions energy: -895.168
where: short stacking energy: -396.620
Base-Backbone interact. energy: 0.642
local terms energy: -392.745351
where:
bonds (distance) C4'-P energy: -64.789
bonds (distance) P-C4' energy: -86.544
flat angles C4'-P-C4' energy: -95.218
flat angles P-C4'-P energy: -45.806
tors. eta vs tors. theta energy: -100.388
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -1176.552951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.552951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.416445 (E_RNA)
where:
Base-Base interactions energy: -844.051
where: short stacking energy: -332.419
Base-Backbone interact. energy: 0.876
local terms energy: -336.240901
where:
bonds (distance) C4'-P energy: -59.933
bonds (distance) P-C4' energy: -87.482
flat angles C4'-P-C4' energy: -72.574
flat angles P-C4'-P energy: -36.680
tors. eta vs tors. theta energy: -79.572
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1688.842616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.842616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.863071 (E_RNA)
where:
Base-Base interactions energy: -1159.356
where: short stacking energy: -489.174
Base-Backbone interact. energy: -2.552
local terms energy: -528.955244
where:
bonds (distance) C4'-P energy: -99.281
bonds (distance) P-C4' energy: -95.742
flat angles C4'-P-C4' energy: -105.642
flat angles P-C4'-P energy: -83.230
tors. eta vs tors. theta energy: -145.060
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1652.308893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.308893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.802647 (E_RNA)
where:
Base-Base interactions energy: -1153.555
where: short stacking energy: -491.210
Base-Backbone interact. energy: -4.497
local terms energy: -495.750675
where:
bonds (distance) C4'-P energy: -83.264
bonds (distance) P-C4' energy: -80.453
flat angles C4'-P-C4' energy: -107.445
flat angles P-C4'-P energy: -79.246
tors. eta vs tors. theta energy: -145.343
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1605.200870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.200870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.065861 (E_RNA)
where:
Base-Base interactions energy: -1125.238
where: short stacking energy: -493.924
Base-Backbone interact. energy: -1.005
local terms energy: -480.822504
where:
bonds (distance) C4'-P energy: -91.544
bonds (distance) P-C4' energy: -79.520
flat angles C4'-P-C4' energy: -100.300
flat angles P-C4'-P energy: -68.320
tors. eta vs tors. theta energy: -141.138
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1503.867441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.867441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.566288 (E_RNA)
where:
Base-Base interactions energy: -1064.740
where: short stacking energy: -460.865
Base-Backbone interact. energy: -1.444
local terms energy: -439.382197
where:
bonds (distance) C4'-P energy: -81.727
bonds (distance) P-C4' energy: -71.337
flat angles C4'-P-C4' energy: -90.059
flat angles P-C4'-P energy: -69.698
tors. eta vs tors. theta energy: -126.561
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1468.148091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.148091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.387491 (E_RNA)
where:
Base-Base interactions energy: -1041.966
where: short stacking energy: -464.250
Base-Backbone interact. energy: -1.731
local terms energy: -426.690837
where:
bonds (distance) C4'-P energy: -75.747
bonds (distance) P-C4' energy: -83.833
flat angles C4'-P-C4' energy: -99.591
flat angles P-C4'-P energy: -47.983
tors. eta vs tors. theta energy: -119.536
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1428.119834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.119834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.508489 (E_RNA)
where:
Base-Base interactions energy: -998.404
where: short stacking energy: -428.463
Base-Backbone interact. energy: -1.747
local terms energy: -429.357460
where:
bonds (distance) C4'-P energy: -76.525
bonds (distance) P-C4' energy: -79.373
flat angles C4'-P-C4' energy: -93.034
flat angles P-C4'-P energy: -60.323
tors. eta vs tors. theta energy: -120.102
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -1385.761931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.761931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.287071 (E_RNA)
where:
Base-Base interactions energy: -947.782
where: short stacking energy: -412.786
Base-Backbone interact. energy: -0.409
local terms energy: -438.096679
where:
bonds (distance) C4'-P energy: -78.733
bonds (distance) P-C4' energy: -78.205
flat angles C4'-P-C4' energy: -95.197
flat angles P-C4'-P energy: -68.108
tors. eta vs tors. theta energy: -117.854
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -1314.319596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.319596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.756759 (E_RNA)
where:
Base-Base interactions energy: -936.012
where: short stacking energy: -379.673
Base-Backbone interact. energy: 0.753
local terms energy: -382.497753
where:
bonds (distance) C4'-P energy: -64.803
bonds (distance) P-C4' energy: -76.514
flat angles C4'-P-C4' energy: -88.981
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -103.788
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -1283.354262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.354262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.542105 (E_RNA)
where:
Base-Base interactions energy: -895.204
where: short stacking energy: -371.062
Base-Backbone interact. energy: 3.855
local terms energy: -399.193137
where:
bonds (distance) C4'-P energy: -81.070
bonds (distance) P-C4' energy: -77.466
flat angles C4'-P-C4' energy: -87.770
flat angles P-C4'-P energy: -53.005
tors. eta vs tors. theta energy: -99.883
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -1188.098117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.239104 (E_RNA)
where:
Base-Base interactions energy: -839.500
where: short stacking energy: -342.175
Base-Backbone interact. energy: 0.000
local terms energy: -355.739126
where:
bonds (distance) C4'-P energy: -68.942
bonds (distance) P-C4' energy: -87.756
flat angles C4'-P-C4' energy: -83.530
flat angles P-C4'-P energy: -40.396
tors. eta vs tors. theta energy: -75.116
Dist. restrs. and SS energy: 7.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1685.095625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.095625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.754938 (E_RNA)
where:
Base-Base interactions energy: -1183.762
where: short stacking energy: -486.010
Base-Backbone interact. energy: -3.338
local terms energy: -499.655619
where:
bonds (distance) C4'-P energy: -88.844
bonds (distance) P-C4' energy: -92.345
flat angles C4'-P-C4' energy: -108.585
flat angles P-C4'-P energy: -60.084
tors. eta vs tors. theta energy: -149.796
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1644.139563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.139563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.261665 (E_RNA)
where:
Base-Base interactions energy: -1171.542
where: short stacking energy: -514.894
Base-Backbone interact. energy: -1.297
local terms energy: -472.423222
where:
bonds (distance) C4'-P energy: -90.398
bonds (distance) P-C4' energy: -76.763
flat angles C4'-P-C4' energy: -101.364
flat angles P-C4'-P energy: -56.906
tors. eta vs tors. theta energy: -146.993
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1563.385853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.385853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.630546 (E_RNA)
where:
Base-Base interactions energy: -1113.937
where: short stacking energy: -476.071
Base-Backbone interact. energy: -1.843
local terms energy: -450.851482
where:
bonds (distance) C4'-P energy: -77.254
bonds (distance) P-C4' energy: -87.605
flat angles C4'-P-C4' energy: -93.261
flat angles P-C4'-P energy: -62.607
tors. eta vs tors. theta energy: -130.124
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1521.726528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.726528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.820977 (E_RNA)
where:
Base-Base interactions energy: -1066.178
where: short stacking energy: -460.819
Base-Backbone interact. energy: -1.032
local terms energy: -456.610559
where:
bonds (distance) C4'-P energy: -78.264
bonds (distance) P-C4' energy: -77.132
flat angles C4'-P-C4' energy: -93.827
flat angles P-C4'-P energy: -66.810
tors. eta vs tors. theta energy: -140.578
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1462.137482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.137482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.957927 (E_RNA)
where:
Base-Base interactions energy: -1030.672
where: short stacking energy: -446.160
Base-Backbone interact. energy: -0.874
local terms energy: -432.411696
where:
bonds (distance) C4'-P energy: -67.159
bonds (distance) P-C4' energy: -82.009
flat angles C4'-P-C4' energy: -94.061
flat angles P-C4'-P energy: -61.983
tors. eta vs tors. theta energy: -127.199
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1431.339724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.339724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.716463 (E_RNA)
where:
Base-Base interactions energy: -990.614
where: short stacking energy: -429.673
Base-Backbone interact. energy: -1.366
local terms energy: -440.736647
where:
bonds (distance) C4'-P energy: -76.223
bonds (distance) P-C4' energy: -71.184
flat angles C4'-P-C4' energy: -87.943
flat angles P-C4'-P energy: -77.158
tors. eta vs tors. theta energy: -128.228
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1367.205740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.205740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.125174 (E_RNA)
where:
Base-Base interactions energy: -971.711
where: short stacking energy: -426.108
Base-Backbone interact. energy: -2.457
local terms energy: -394.957245
where:
bonds (distance) C4'-P energy: -61.510
bonds (distance) P-C4' energy: -87.666
flat angles C4'-P-C4' energy: -79.199
flat angles P-C4'-P energy: -49.446
tors. eta vs tors. theta energy: -117.135
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -1339.794981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.794981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.217054 (E_RNA)
where:
Base-Base interactions energy: -940.940
where: short stacking energy: -392.319
Base-Backbone interact. energy: -1.970
local terms energy: -398.307351
where:
bonds (distance) C4'-P energy: -76.631
bonds (distance) P-C4' energy: -70.873
flat angles C4'-P-C4' energy: -82.328
flat angles P-C4'-P energy: -62.838
tors. eta vs tors. theta energy: -105.638
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -1293.172398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.172398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.370743 (E_RNA)
where:
Base-Base interactions energy: -927.710
where: short stacking energy: -398.815
Base-Backbone interact. energy: -1.667
local terms energy: -365.993838
where:
bonds (distance) C4'-P energy: -57.447
bonds (distance) P-C4' energy: -63.173
flat angles C4'-P-C4' energy: -89.081
flat angles P-C4'-P energy: -57.374
tors. eta vs tors. theta energy: -98.920
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -1195.931494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.931494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.143697 (E_RNA)
where:
Base-Base interactions energy: -853.074
where: short stacking energy: -343.706
Base-Backbone interact. energy: -1.840
local terms energy: -345.229468
where:
bonds (distance) C4'-P energy: -55.351
bonds (distance) P-C4' energy: -75.985
flat angles C4'-P-C4' energy: -83.174
flat angles P-C4'-P energy: -47.612
tors. eta vs tors. theta energy: -83.108
Dist. restrs. and SS energy: 4.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1667.746906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.746906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.987318 (E_RNA)
where:
Base-Base interactions energy: -1157.756
where: short stacking energy: -498.890
Base-Backbone interact. energy: -1.740
local terms energy: -509.491315
where:
bonds (distance) C4'-P energy: -90.457
bonds (distance) P-C4' energy: -98.621
flat angles C4'-P-C4' energy: -105.753
flat angles P-C4'-P energy: -71.151
tors. eta vs tors. theta energy: -143.508
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1642.463403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.463403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.650738 (E_RNA)
where:
Base-Base interactions energy: -1140.945
where: short stacking energy: -471.265
Base-Backbone interact. energy: -1.706
local terms energy: -502.000072
where:
bonds (distance) C4'-P energy: -87.504
bonds (distance) P-C4' energy: -99.005
flat angles C4'-P-C4' energy: -106.897
flat angles P-C4'-P energy: -71.506
tors. eta vs tors. theta energy: -137.087
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1575.652699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.652699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.775781 (E_RNA)
where:
Base-Base interactions energy: -1114.363
where: short stacking energy: -455.777
Base-Backbone interact. energy: 0.289
local terms energy: -463.701724
where:
bonds (distance) C4'-P energy: -75.428
bonds (distance) P-C4' energy: -87.641
flat angles C4'-P-C4' energy: -105.554
flat angles P-C4'-P energy: -67.079
tors. eta vs tors. theta energy: -127.999
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1509.329556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.329556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.804918 (E_RNA)
where:
Base-Base interactions energy: -1049.311
where: short stacking energy: -443.681
Base-Backbone interact. energy: 0.519
local terms energy: -464.012750
where:
bonds (distance) C4'-P energy: -86.262
bonds (distance) P-C4' energy: -89.737
flat angles C4'-P-C4' energy: -95.545
flat angles P-C4'-P energy: -67.860
tors. eta vs tors. theta energy: -124.609
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1450.822113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.822113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.011133 (E_RNA)
where:
Base-Base interactions energy: -1014.213
where: short stacking energy: -443.850
Base-Backbone interact. energy: -1.390
local terms energy: -437.408197
where:
bonds (distance) C4'-P energy: -82.731
bonds (distance) P-C4' energy: -85.650
flat angles C4'-P-C4' energy: -92.924
flat angles P-C4'-P energy: -62.693
tors. eta vs tors. theta energy: -113.411
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1417.623250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.623250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.765455 (E_RNA)
where:
Base-Base interactions energy: -1005.668
where: short stacking energy: -403.731
Base-Backbone interact. energy: -3.145
local terms energy: -410.952486
where:
bonds (distance) C4'-P energy: -81.539
bonds (distance) P-C4' energy: -81.187
flat angles C4'-P-C4' energy: -78.659
flat angles P-C4'-P energy: -55.981
tors. eta vs tors. theta energy: -113.587
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1390.048355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.048355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.731702 (E_RNA)
where:
Base-Base interactions energy: -972.488
where: short stacking energy: -415.040
Base-Backbone interact. energy: -0.389
local terms energy: -418.854471
where:
bonds (distance) C4'-P energy: -69.244
bonds (distance) P-C4' energy: -83.653
flat angles C4'-P-C4' energy: -89.056
flat angles P-C4'-P energy: -66.935
tors. eta vs tors. theta energy: -109.967
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -1328.054057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.054057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.282623 (E_RNA)
where:
Base-Base interactions energy: -949.776
where: short stacking energy: -386.050
Base-Backbone interact. energy: 2.603
local terms energy: -382.110164
where:
bonds (distance) C4'-P energy: -76.842
bonds (distance) P-C4' energy: -76.302
flat angles C4'-P-C4' energy: -79.624
flat angles P-C4'-P energy: -44.051
tors. eta vs tors. theta energy: -105.291
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -1247.309807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.309807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.103176 (E_RNA)
where:
Base-Base interactions energy: -899.557
where: short stacking energy: -363.221
Base-Backbone interact. energy: -1.458
local terms energy: -349.088394
where:
bonds (distance) C4'-P energy: -57.137
bonds (distance) P-C4' energy: -71.598
flat angles C4'-P-C4' energy: -87.573
flat angles P-C4'-P energy: -42.033
tors. eta vs tors. theta energy: -90.747
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -1245.784705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.784705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.650910 (E_RNA)
where:
Base-Base interactions energy: -889.869
where: short stacking energy: -365.358
Base-Backbone interact. energy: 0.935
local terms energy: -359.716705
where:
bonds (distance) C4'-P energy: -66.580
bonds (distance) P-C4' energy: -53.094
flat angles C4'-P-C4' energy: -87.138
flat angles P-C4'-P energy: -56.355
tors. eta vs tors. theta energy: -96.549
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1661.106152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.079538 (E_RNA)
where:
Base-Base interactions energy: -1180.968
where: short stacking energy: -511.769
Base-Backbone interact. energy: -0.901
local terms energy: -481.210622
where:
bonds (distance) C4'-P energy: -78.864
bonds (distance) P-C4' energy: -95.211
flat angles C4'-P-C4' energy: -95.560
flat angles P-C4'-P energy: -67.056
tors. eta vs tors. theta energy: -144.520
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1650.043548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.043548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.104671 (E_RNA)
where:
Base-Base interactions energy: -1168.051
where: short stacking energy: -500.761
Base-Backbone interact. energy: -4.972
local terms energy: -480.081842
where:
bonds (distance) C4'-P energy: -91.556
bonds (distance) P-C4' energy: -86.882
flat angles C4'-P-C4' energy: -94.276
flat angles P-C4'-P energy: -65.525
tors. eta vs tors. theta energy: -141.844
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1580.585974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.585974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.953080 (E_RNA)
where:
Base-Base interactions energy: -1117.684
where: short stacking energy: -474.334
Base-Backbone interact. energy: -0.986
local terms energy: -463.282408
where:
bonds (distance) C4'-P energy: -80.559
bonds (distance) P-C4' energy: -92.156
flat angles C4'-P-C4' energy: -91.133
flat angles P-C4'-P energy: -67.176
tors. eta vs tors. theta energy: -132.258
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1537.671944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.671944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.722633 (E_RNA)
where:
Base-Base interactions energy: -1088.639
where: short stacking energy: -481.755
Base-Backbone interact. energy: 0.377
local terms energy: -450.460120
where:
bonds (distance) C4'-P energy: -77.992
bonds (distance) P-C4' energy: -81.189
flat angles C4'-P-C4' energy: -102.709
flat angles P-C4'-P energy: -58.112
tors. eta vs tors. theta energy: -130.459
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1438.417620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.417620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.088857 (E_RNA)
where:
Base-Base interactions energy: -1017.304
where: short stacking energy: -425.266
Base-Backbone interact. energy: -0.752
local terms energy: -422.033031
where:
bonds (distance) C4'-P energy: -86.723
bonds (distance) P-C4' energy: -74.515
flat angles C4'-P-C4' energy: -82.715
flat angles P-C4'-P energy: -67.858
tors. eta vs tors. theta energy: -110.222
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -1417.737855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.737855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.751047 (E_RNA)
where:
Base-Base interactions energy: -990.597
where: short stacking energy: -422.776
Base-Backbone interact. energy: -3.041
local terms energy: -425.112959
where:
bonds (distance) C4'-P energy: -85.093
bonds (distance) P-C4' energy: -73.127
flat angles C4'-P-C4' energy: -82.556
flat angles P-C4'-P energy: -63.916
tors. eta vs tors. theta energy: -120.421
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1367.544367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.544367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.964480 (E_RNA)
where:
Base-Base interactions energy: -965.716
where: short stacking energy: -408.834
Base-Backbone interact. energy: -1.191
local terms energy: -403.057216
where:
bonds (distance) C4'-P energy: -75.819
bonds (distance) P-C4' energy: -69.649
flat angles C4'-P-C4' energy: -86.630
flat angles P-C4'-P energy: -59.404
tors. eta vs tors. theta energy: -111.555
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1311.004629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.004629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.678784 (E_RNA)
where:
Base-Base interactions energy: -921.862
where: short stacking energy: -390.959
Base-Backbone interact. energy: -0.627
local terms energy: -391.189035
where:
bonds (distance) C4'-P energy: -67.214
bonds (distance) P-C4' energy: -78.468
flat angles C4'-P-C4' energy: -76.336
flat angles P-C4'-P energy: -67.061
tors. eta vs tors. theta energy: -102.110
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -1294.106573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.106573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.561524 (E_RNA)
where:
Base-Base interactions energy: -912.638
where: short stacking energy: -369.069
Base-Backbone interact. energy: -0.218
local terms energy: -382.705283
where:
bonds (distance) C4'-P energy: -66.609
bonds (distance) P-C4' energy: -79.642
flat angles C4'-P-C4' energy: -82.140
flat angles P-C4'-P energy: -52.307
tors. eta vs tors. theta energy: -102.008
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -1263.400546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.400546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.915156 (E_RNA)
where:
Base-Base interactions energy: -912.379
where: short stacking energy: -366.849
Base-Backbone interact. energy: 0.756
local terms energy: -355.292443
where:
bonds (distance) C4'-P energy: -59.988
bonds (distance) P-C4' energy: -56.178
flat angles C4'-P-C4' energy: -83.990
flat angles P-C4'-P energy: -54.175
tors. eta vs tors. theta energy: -100.962
Dist. restrs. and SS energy: 3.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1678.184358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.184358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.599607 (E_RNA)
where:
Base-Base interactions energy: -1157.030
where: short stacking energy: -525.837
Base-Backbone interact. energy: 0.429
local terms energy: -522.998271
where:
bonds (distance) C4'-P energy: -91.806
bonds (distance) P-C4' energy: -94.048
flat angles C4'-P-C4' energy: -113.778
flat angles P-C4'-P energy: -69.942
tors. eta vs tors. theta energy: -153.423
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1638.020131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.982471 (E_RNA)
where:
Base-Base interactions energy: -1161.949
where: short stacking energy: -476.631
Base-Backbone interact. energy: -1.302
local terms energy: -476.731235
where:
bonds (distance) C4'-P energy: -88.891
bonds (distance) P-C4' energy: -84.802
flat angles C4'-P-C4' energy: -99.597
flat angles P-C4'-P energy: -64.339
tors. eta vs tors. theta energy: -139.101
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1599.169135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.169135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.366936 (E_RNA)
where:
Base-Base interactions energy: -1117.677
where: short stacking energy: -471.824
Base-Backbone interact. energy: -1.534
local terms energy: -482.155966
where:
bonds (distance) C4'-P energy: -83.908
bonds (distance) P-C4' energy: -89.691
flat angles C4'-P-C4' energy: -107.065
flat angles P-C4'-P energy: -74.502
tors. eta vs tors. theta energy: -126.989
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1526.805313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.805313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.733356 (E_RNA)
where:
Base-Base interactions energy: -1065.184
where: short stacking energy: -449.956
Base-Backbone interact. energy: -0.558
local terms energy: -462.991241
where:
bonds (distance) C4'-P energy: -92.848
bonds (distance) P-C4' energy: -83.357
flat angles C4'-P-C4' energy: -92.255
flat angles P-C4'-P energy: -65.720
tors. eta vs tors. theta energy: -128.812
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1467.071155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.071155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.838958 (E_RNA)
where:
Base-Base interactions energy: -1014.941
where: short stacking energy: -451.397
Base-Backbone interact. energy: -2.800
local terms energy: -451.097565
where:
bonds (distance) C4'-P energy: -83.151
bonds (distance) P-C4' energy: -82.887
flat angles C4'-P-C4' energy: -101.676
flat angles P-C4'-P energy: -58.944
tors. eta vs tors. theta energy: -124.439
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -1441.021513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.021513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.267301 (E_RNA)
where:
Base-Base interactions energy: -994.875
where: short stacking energy: -421.378
Base-Backbone interact. energy: -0.730
local terms energy: -446.662586
where:
bonds (distance) C4'-P energy: -79.815
bonds (distance) P-C4' energy: -76.090
flat angles C4'-P-C4' energy: -97.845
flat angles P-C4'-P energy: -68.317
tors. eta vs tors. theta energy: -124.595
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -1343.858130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.858130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.553452 (E_RNA)
where:
Base-Base interactions energy: -939.887
where: short stacking energy: -389.765
Base-Backbone interact. energy: -0.880
local terms energy: -404.786247
where:
bonds (distance) C4'-P energy: -65.971
bonds (distance) P-C4' energy: -82.034
flat angles C4'-P-C4' energy: -92.491
flat angles P-C4'-P energy: -54.095
tors. eta vs tors. theta energy: -110.195
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1349.697747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.697747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.862795 (E_RNA)
where:
Base-Base interactions energy: -953.812
where: short stacking energy: -389.694
Base-Backbone interact. energy: -1.695
local terms energy: -396.355669
where:
bonds (distance) C4'-P energy: -78.585
bonds (distance) P-C4' energy: -79.873
flat angles C4'-P-C4' energy: -75.291
flat angles P-C4'-P energy: -53.395
tors. eta vs tors. theta energy: -109.211
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -1296.467938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.467938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.633028 (E_RNA)
where:
Base-Base interactions energy: -922.293
where: short stacking energy: -367.183
Base-Backbone interact. energy: -2.183
local terms energy: -375.156782
where:
bonds (distance) C4'-P energy: -70.069
bonds (distance) P-C4' energy: -64.838
flat angles C4'-P-C4' energy: -91.686
flat angles P-C4'-P energy: -45.124
tors. eta vs tors. theta energy: -103.439
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -1224.718837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.718837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.647937 (E_RNA)
where:
Base-Base interactions energy: -881.594
where: short stacking energy: -353.729
Base-Backbone interact. energy: 0.322
local terms energy: -349.376009
where:
bonds (distance) C4'-P energy: -64.938
bonds (distance) P-C4' energy: -60.113
flat angles C4'-P-C4' energy: -78.985
flat angles P-C4'-P energy: -58.268
tors. eta vs tors. theta energy: -87.071
Dist. restrs. and SS energy: 5.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1673.072342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.072342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.525556 (E_RNA)
where:
Base-Base interactions energy: -1164.406
where: short stacking energy: -512.263
Base-Backbone interact. energy: -2.007
local terms energy: -509.112157
where:
bonds (distance) C4'-P energy: -83.469
bonds (distance) P-C4' energy: -89.423
flat angles C4'-P-C4' energy: -109.882
flat angles P-C4'-P energy: -75.601
tors. eta vs tors. theta energy: -150.737
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1682.334818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.334818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.526112 (E_RNA)
where:
Base-Base interactions energy: -1182.022
where: short stacking energy: -513.518
Base-Backbone interact. energy: -2.104
local terms energy: -502.399977
where:
bonds (distance) C4'-P energy: -79.916
bonds (distance) P-C4' energy: -84.272
flat angles C4'-P-C4' energy: -106.133
flat angles P-C4'-P energy: -81.831
tors. eta vs tors. theta energy: -150.248
Dist. restrs. and SS energy: 4.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1563.306417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.306417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.121226 (E_RNA)
where:
Base-Base interactions energy: -1112.696
where: short stacking energy: -459.388
Base-Backbone interact. energy: -2.331
local terms energy: -450.094348
where:
bonds (distance) C4'-P energy: -84.722
bonds (distance) P-C4' energy: -80.538
flat angles C4'-P-C4' energy: -102.805
flat angles P-C4'-P energy: -63.965
tors. eta vs tors. theta energy: -118.064
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1517.378785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.378785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.212213 (E_RNA)
where:
Base-Base interactions energy: -1062.183
where: short stacking energy: -477.788
Base-Backbone interact. energy: 1.193
local terms energy: -459.222318
where:
bonds (distance) C4'-P energy: -81.358
bonds (distance) P-C4' energy: -84.050
flat angles C4'-P-C4' energy: -99.632
flat angles P-C4'-P energy: -60.366
tors. eta vs tors. theta energy: -133.817
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1459.520915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.520915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.453096 (E_RNA)
where:
Base-Base interactions energy: -1005.264
where: short stacking energy: -438.148
Base-Backbone interact. energy: -1.611
local terms energy: -455.577757
where:
bonds (distance) C4'-P energy: -75.625
bonds (distance) P-C4' energy: -94.269
flat angles C4'-P-C4' energy: -90.402
flat angles P-C4'-P energy: -70.080
tors. eta vs tors. theta energy: -125.201
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1414.619387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.123538 (E_RNA)
where:
Base-Base interactions energy: -977.327
where: short stacking energy: -431.385
Base-Backbone interact. energy: -0.244
local terms energy: -438.552621
where:
bonds (distance) C4'-P energy: -88.486
bonds (distance) P-C4' energy: -77.524
flat angles C4'-P-C4' energy: -102.562
flat angles P-C4'-P energy: -48.662
tors. eta vs tors. theta energy: -121.317
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -1407.031275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.031275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.734584 (E_RNA)
where:
Base-Base interactions energy: -978.162
where: short stacking energy: -411.772
Base-Backbone interact. energy: -1.873
local terms energy: -429.698731
where:
bonds (distance) C4'-P energy: -75.025
bonds (distance) P-C4' energy: -82.448
flat angles C4'-P-C4' energy: -100.861
flat angles P-C4'-P energy: -58.548
tors. eta vs tors. theta energy: -112.817
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1341.586324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.586324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.918484 (E_RNA)
where:
Base-Base interactions energy: -935.974
where: short stacking energy: -390.848
Base-Backbone interact. energy: -2.676
local terms energy: -404.268214
where:
bonds (distance) C4'-P energy: -62.177
bonds (distance) P-C4' energy: -81.874
flat angles C4'-P-C4' energy: -94.951
flat angles P-C4'-P energy: -56.339
tors. eta vs tors. theta energy: -108.928
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -1324.618071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.618071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.482660 (E_RNA)
where:
Base-Base interactions energy: -931.675
where: short stacking energy: -371.827
Base-Backbone interact. energy: -0.492
local terms energy: -394.316333
where:
bonds (distance) C4'-P energy: -62.302
bonds (distance) P-C4' energy: -69.976
flat angles C4'-P-C4' energy: -99.621
flat angles P-C4'-P energy: -62.399
tors. eta vs tors. theta energy: -100.019
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -1227.417225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.417225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.579922 (E_RNA)
where:
Base-Base interactions energy: -869.143
where: short stacking energy: -342.923
Base-Backbone interact. energy: 2.464
local terms energy: -363.901266
where:
bonds (distance) C4'-P energy: -86.594
bonds (distance) P-C4' energy: -54.067
flat angles C4'-P-C4' energy: -89.535
flat angles P-C4'-P energy: -41.110
tors. eta vs tors. theta energy: -92.595
Dist. restrs. and SS energy: 3.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1667.480099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.318326 (E_RNA)
where:
Base-Base interactions energy: -1166.068
where: short stacking energy: -511.912
Base-Backbone interact. energy: -3.215
local terms energy: -500.035481
where:
bonds (distance) C4'-P energy: -93.386
bonds (distance) P-C4' energy: -86.920
flat angles C4'-P-C4' energy: -105.426
flat angles P-C4'-P energy: -72.021
tors. eta vs tors. theta energy: -142.282
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1646.639465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.237027 (E_RNA)
where:
Base-Base interactions energy: -1140.806
where: short stacking energy: -469.220
Base-Backbone interact. energy: -2.117
local terms energy: -505.314371
where:
bonds (distance) C4'-P energy: -85.966
bonds (distance) P-C4' energy: -90.886
flat angles C4'-P-C4' energy: -106.369
flat angles P-C4'-P energy: -70.515
tors. eta vs tors. theta energy: -151.579
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1591.571008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.571008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.944867 (E_RNA)
where:
Base-Base interactions energy: -1115.859
where: short stacking energy: -447.065
Base-Backbone interact. energy: -0.058
local terms energy: -477.027235
where:
bonds (distance) C4'-P energy: -97.373
bonds (distance) P-C4' energy: -78.380
flat angles C4'-P-C4' energy: -100.755
flat angles P-C4'-P energy: -74.142
tors. eta vs tors. theta energy: -126.376
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1534.442724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.442724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.328629 (E_RNA)
where:
Base-Base interactions energy: -1083.736
where: short stacking energy: -455.015
Base-Backbone interact. energy: 0.507
local terms energy: -453.099337
where:
bonds (distance) C4'-P energy: -78.614
bonds (distance) P-C4' energy: -79.349
flat angles C4'-P-C4' energy: -99.552
flat angles P-C4'-P energy: -65.386
tors. eta vs tors. theta energy: -130.198
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1484.617545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.617545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.814697 (E_RNA)
where:
Base-Base interactions energy: -1020.177
where: short stacking energy: -449.596
Base-Backbone interact. energy: -1.970
local terms energy: -465.667001
where:
bonds (distance) C4'-P energy: -78.792
bonds (distance) P-C4' energy: -87.901
flat angles C4'-P-C4' energy: -98.969
flat angles P-C4'-P energy: -65.391
tors. eta vs tors. theta energy: -134.615
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1408.327963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.327963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.615763 (E_RNA)
where:
Base-Base interactions energy: -991.002
where: short stacking energy: -442.208
Base-Backbone interact. energy: 0.675
local terms energy: -420.288241
where:
bonds (distance) C4'-P energy: -62.623
bonds (distance) P-C4' energy: -82.940
flat angles C4'-P-C4' energy: -98.648
flat angles P-C4'-P energy: -50.861
tors. eta vs tors. theta energy: -125.215
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -1397.389685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.389685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.980800 (E_RNA)
where:
Base-Base interactions energy: -966.199
where: short stacking energy: -407.405
Base-Backbone interact. energy: -0.485
local terms energy: -434.296965
where:
bonds (distance) C4'-P energy: -86.581
bonds (distance) P-C4' energy: -82.009
flat angles C4'-P-C4' energy: -98.357
flat angles P-C4'-P energy: -60.505
tors. eta vs tors. theta energy: -106.845
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -1345.064692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.064692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.773755 (E_RNA)
where:
Base-Base interactions energy: -916.545
where: short stacking energy: -406.049
Base-Backbone interact. energy: 1.090
local terms energy: -432.318282
where:
bonds (distance) C4'-P energy: -87.703
bonds (distance) P-C4' energy: -77.253
flat angles C4'-P-C4' energy: -91.714
flat angles P-C4'-P energy: -59.562
tors. eta vs tors. theta energy: -116.086
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -1287.480580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.480580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.622738 (E_RNA)
where:
Base-Base interactions energy: -897.460
where: short stacking energy: -362.034
Base-Backbone interact. energy: -2.765
local terms energy: -389.397644
where:
bonds (distance) C4'-P energy: -61.384
bonds (distance) P-C4' energy: -81.937
flat angles C4'-P-C4' energy: -86.743
flat angles P-C4'-P energy: -61.231
tors. eta vs tors. theta energy: -98.102
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -1238.065984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.065984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.846774 (E_RNA)
where:
Base-Base interactions energy: -888.761
where: short stacking energy: -366.854
Base-Backbone interact. energy: -0.411
local terms energy: -354.674380
where:
bonds (distance) C4'-P energy: -74.311
bonds (distance) P-C4' energy: -75.019
flat angles C4'-P-C4' energy: -68.306
flat angles P-C4'-P energy: -40.475
tors. eta vs tors. theta energy: -96.564
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1687.779967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.779967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.702307 (E_RNA)
where:
Base-Base interactions energy: -1175.239
where: short stacking energy: -511.493
Base-Backbone interact. energy: -0.317
local terms energy: -514.146423
where:
bonds (distance) C4'-P energy: -80.524
bonds (distance) P-C4' energy: -102.810
flat angles C4'-P-C4' energy: -113.668
flat angles P-C4'-P energy: -70.439
tors. eta vs tors. theta energy: -146.706
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1652.890828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.890828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.680686 (E_RNA)
where:
Base-Base interactions energy: -1163.300
where: short stacking energy: -500.803
Base-Backbone interact. energy: -0.122
local terms energy: -491.258557
where:
bonds (distance) C4'-P energy: -89.040
bonds (distance) P-C4' energy: -93.553
flat angles C4'-P-C4' energy: -104.355
flat angles P-C4'-P energy: -62.601
tors. eta vs tors. theta energy: -141.709
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1599.916436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.916436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.442945 (E_RNA)
where:
Base-Base interactions energy: -1135.019
where: short stacking energy: -482.217
Base-Backbone interact. energy: -2.091
local terms energy: -464.332817
where:
bonds (distance) C4'-P energy: -81.074
bonds (distance) P-C4' energy: -79.967
flat angles C4'-P-C4' energy: -104.202
flat angles P-C4'-P energy: -66.356
tors. eta vs tors. theta energy: -132.734
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1532.447011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.447011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.550891 (E_RNA)
where:
Base-Base interactions energy: -1068.001
where: short stacking energy: -461.813
Base-Backbone interact. energy: -1.530
local terms energy: -465.019845
where:
bonds (distance) C4'-P energy: -84.241
bonds (distance) P-C4' energy: -96.545
flat angles C4'-P-C4' energy: -94.302
flat angles P-C4'-P energy: -64.658
tors. eta vs tors. theta energy: -125.274
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1478.054272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.054272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.404151 (E_RNA)
where:
Base-Base interactions energy: -1044.579
where: short stacking energy: -431.302
Base-Backbone interact. energy: -0.935
local terms energy: -434.890052
where:
bonds (distance) C4'-P energy: -82.124
bonds (distance) P-C4' energy: -78.461
flat angles C4'-P-C4' energy: -101.403
flat angles P-C4'-P energy: -51.612
tors. eta vs tors. theta energy: -121.290
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1428.873959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.873959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.899503 (E_RNA)
where:
Base-Base interactions energy: -1012.276
where: short stacking energy: -448.696
Base-Backbone interact. energy: -0.189
local terms energy: -418.434017
where:
bonds (distance) C4'-P energy: -68.792
bonds (distance) P-C4' energy: -68.739
flat angles C4'-P-C4' energy: -94.107
flat angles P-C4'-P energy: -59.271
tors. eta vs tors. theta energy: -127.527
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -1369.584217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.584217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.186524 (E_RNA)
where:
Base-Base interactions energy: -976.091
where: short stacking energy: -439.069
Base-Backbone interact. energy: 1.661
local terms energy: -400.756231
where:
bonds (distance) C4'-P energy: -65.426
bonds (distance) P-C4' energy: -76.245
flat angles C4'-P-C4' energy: -84.651
flat angles P-C4'-P energy: -62.633
tors. eta vs tors. theta energy: -111.800
Dist. restrs. and SS energy: 5.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -1341.464621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.464621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.097127 (E_RNA)
where:
Base-Base interactions energy: -944.010
where: short stacking energy: -397.854
Base-Backbone interact. energy: -1.952
local terms energy: -397.135232
where:
bonds (distance) C4'-P energy: -87.703
bonds (distance) P-C4' energy: -82.444
flat angles C4'-P-C4' energy: -90.518
flat angles P-C4'-P energy: -45.576
tors. eta vs tors. theta energy: -90.894
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -1331.973042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.973042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.751647 (E_RNA)
where:
Base-Base interactions energy: -898.020
where: short stacking energy: -380.980
Base-Backbone interact. energy: -1.834
local terms energy: -438.897191
where:
bonds (distance) C4'-P energy: -70.766
bonds (distance) P-C4' energy: -96.583
flat angles C4'-P-C4' energy: -92.146
flat angles P-C4'-P energy: -65.773
tors. eta vs tors. theta energy: -113.629
Dist. restrs. and SS energy: 6.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -1251.817436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.817436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.093952 (E_RNA)
where:
Base-Base interactions energy: -881.910
where: short stacking energy: -376.950
Base-Backbone interact. energy: -0.453
local terms energy: -371.730835
where:
bonds (distance) C4'-P energy: -77.099
bonds (distance) P-C4' energy: -60.288
flat angles C4'-P-C4' energy: -79.329
flat angles P-C4'-P energy: -50.778
tors. eta vs tors. theta energy: -104.236
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1693.319985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.966361 (E_RNA)
where:
Base-Base interactions energy: -1168.760
where: short stacking energy: -515.240
Base-Backbone interact. energy: -2.442
local terms energy: -523.764495
where:
bonds (distance) C4'-P energy: -98.023
bonds (distance) P-C4' energy: -92.451
flat angles C4'-P-C4' energy: -105.880
flat angles P-C4'-P energy: -78.509
tors. eta vs tors. theta energy: -148.902
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1643.402136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.402136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.944409 (E_RNA)
where:
Base-Base interactions energy: -1154.867
where: short stacking energy: -480.140
Base-Backbone interact. energy: 1.453
local terms energy: -491.530434
where:
bonds (distance) C4'-P energy: -86.450
bonds (distance) P-C4' energy: -92.059
flat angles C4'-P-C4' energy: -102.454
flat angles P-C4'-P energy: -80.176
tors. eta vs tors. theta energy: -130.393
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1577.040290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.040290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.022185 (E_RNA)
where:
Base-Base interactions energy: -1136.335
where: short stacking energy: -475.627
Base-Backbone interact. energy: -1.603
local terms energy: -440.084747
where:
bonds (distance) C4'-P energy: -72.186
bonds (distance) P-C4' energy: -83.237
flat angles C4'-P-C4' energy: -97.539
flat angles P-C4'-P energy: -56.379
tors. eta vs tors. theta energy: -130.743
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1511.999756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.999756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.371585 (E_RNA)
where:
Base-Base interactions energy: -1044.611
where: short stacking energy: -470.747
Base-Backbone interact. energy: -1.204
local terms energy: -467.556444
where:
bonds (distance) C4'-P energy: -90.534
bonds (distance) P-C4' energy: -92.015
flat angles C4'-P-C4' energy: -96.767
flat angles P-C4'-P energy: -52.880
tors. eta vs tors. theta energy: -135.361
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1484.448187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.448187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.881742 (E_RNA)
where:
Base-Base interactions energy: -1057.898
where: short stacking energy: -440.040
Base-Backbone interact. energy: -3.573
local terms energy: -424.410667
where:
bonds (distance) C4'-P energy: -74.563
bonds (distance) P-C4' energy: -85.322
flat angles C4'-P-C4' energy: -94.648
flat angles P-C4'-P energy: -50.437
tors. eta vs tors. theta energy: -119.442
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1460.769038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.769038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.448151 (E_RNA)
where:
Base-Base interactions energy: -1020.953
where: short stacking energy: -462.040
Base-Backbone interact. energy: 3.371
local terms energy: -445.866117
where:
bonds (distance) C4'-P energy: -75.849
bonds (distance) P-C4' energy: -75.194
flat angles C4'-P-C4' energy: -97.221
flat angles P-C4'-P energy: -67.704
tors. eta vs tors. theta energy: -129.899
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -1375.997668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.997668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.775025 (E_RNA)
where:
Base-Base interactions energy: -957.325
where: short stacking energy: -417.329
Base-Backbone interact. energy: -1.832
local terms energy: -418.618600
where:
bonds (distance) C4'-P energy: -80.568
bonds (distance) P-C4' energy: -75.502
flat angles C4'-P-C4' energy: -79.629
flat angles P-C4'-P energy: -66.869
tors. eta vs tors. theta energy: -116.051
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -1313.437500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.437500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.640322 (E_RNA)
where:
Base-Base interactions energy: -934.616
where: short stacking energy: -373.669
Base-Backbone interact. energy: -0.003
local terms energy: -383.021572
where:
bonds (distance) C4'-P energy: -78.441
bonds (distance) P-C4' energy: -75.184
flat angles C4'-P-C4' energy: -99.474
flat angles P-C4'-P energy: -40.238
tors. eta vs tors. theta energy: -89.685
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -1302.671160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.671160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.609736 (E_RNA)
where:
Base-Base interactions energy: -914.593
where: short stacking energy: -378.889
Base-Backbone interact. energy: -2.126
local terms energy: -387.890874
where:
bonds (distance) C4'-P energy: -56.119
bonds (distance) P-C4' energy: -73.095
flat angles C4'-P-C4' energy: -94.547
flat angles P-C4'-P energy: -55.390
tors. eta vs tors. theta energy: -108.739
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -1261.273864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.273864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.721480 (E_RNA)
where:
Base-Base interactions energy: -885.316
where: short stacking energy: -388.482
Base-Backbone interact. energy: -1.680
local terms energy: -380.725979
where:
bonds (distance) C4'-P energy: -57.225
bonds (distance) P-C4' energy: -68.863
flat angles C4'-P-C4' energy: -88.254
flat angles P-C4'-P energy: -50.314
tors. eta vs tors. theta energy: -116.071
Dist. restrs. and SS energy: 6.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1674.623227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.623227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.566849 (E_RNA)
where:
Base-Base interactions energy: -1190.731
where: short stacking energy: -507.365
Base-Backbone interact. energy: -2.994
local terms energy: -482.842183
where:
bonds (distance) C4'-P energy: -86.799
bonds (distance) P-C4' energy: -85.725
flat angles C4'-P-C4' energy: -103.479
flat angles P-C4'-P energy: -66.209
tors. eta vs tors. theta energy: -140.631
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1642.747765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.747765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.043061 (E_RNA)
where:
Base-Base interactions energy: -1167.614
where: short stacking energy: -499.170
Base-Backbone interact. energy: -2.039
local terms energy: -475.389894
where:
bonds (distance) C4'-P energy: -75.197
bonds (distance) P-C4' energy: -90.723
flat angles C4'-P-C4' energy: -98.326
flat angles P-C4'-P energy: -64.838
tors. eta vs tors. theta energy: -146.306
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1587.417197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.417197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.012348 (E_RNA)
where:
Base-Base interactions energy: -1142.802
where: short stacking energy: -472.800
Base-Backbone interact. energy: 3.382
local terms energy: -449.592737
where:
bonds (distance) C4'-P energy: -79.280
bonds (distance) P-C4' energy: -87.059
flat angles C4'-P-C4' energy: -88.872
flat angles P-C4'-P energy: -61.958
tors. eta vs tors. theta energy: -132.423
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1542.465274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.465274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.232158 (E_RNA)
where:
Base-Base interactions energy: -1076.832
where: short stacking energy: -461.755
Base-Backbone interact. energy: -0.393
local terms energy: -467.006981
where:
bonds (distance) C4'-P energy: -86.127
bonds (distance) P-C4' energy: -93.815
flat angles C4'-P-C4' energy: -94.721
flat angles P-C4'-P energy: -64.688
tors. eta vs tors. theta energy: -127.655
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1471.168863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.168863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.088543 (E_RNA)
where:
Base-Base interactions energy: -1014.648
where: short stacking energy: -436.717
Base-Backbone interact. energy: -2.595
local terms energy: -454.845952
where:
bonds (distance) C4'-P energy: -80.539
bonds (distance) P-C4' energy: -83.509
flat angles C4'-P-C4' energy: -99.721
flat angles P-C4'-P energy: -67.519
tors. eta vs tors. theta energy: -123.557
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1458.240118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.240118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.710483 (E_RNA)
where:
Base-Base interactions energy: -1036.821
where: short stacking energy: -431.159
Base-Backbone interact. energy: -0.429
local terms energy: -422.460002
where:
bonds (distance) C4'-P energy: -82.338
bonds (distance) P-C4' energy: -69.999
flat angles C4'-P-C4' energy: -90.204
flat angles P-C4'-P energy: -64.525
tors. eta vs tors. theta energy: -115.394
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -1403.165925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.165925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.570472 (E_RNA)
where:
Base-Base interactions energy: -981.677
where: short stacking energy: -413.652
Base-Backbone interact. energy: -2.981
local terms energy: -420.912167
where:
bonds (distance) C4'-P energy: -66.037
bonds (distance) P-C4' energy: -83.445
flat angles C4'-P-C4' energy: -92.764
flat angles P-C4'-P energy: -57.651
tors. eta vs tors. theta energy: -121.015
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -1330.335287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.335287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.277687 (E_RNA)
where:
Base-Base interactions energy: -933.041
where: short stacking energy: -381.881
Base-Backbone interact. energy: -1.687
local terms energy: -399.549629
where:
bonds (distance) C4'-P energy: -78.822
bonds (distance) P-C4' energy: -81.714
flat angles C4'-P-C4' energy: -83.691
flat angles P-C4'-P energy: -43.593
tors. eta vs tors. theta energy: -111.729
Dist. restrs. and SS energy: 3.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -1266.829376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.829376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.427540 (E_RNA)
where:
Base-Base interactions energy: -893.038
where: short stacking energy: -374.033
Base-Backbone interact. energy: -1.924
local terms energy: -374.464966
where:
bonds (distance) C4'-P energy: -56.353
bonds (distance) P-C4' energy: -74.683
flat angles C4'-P-C4' energy: -89.120
flat angles P-C4'-P energy: -52.903
tors. eta vs tors. theta energy: -101.405
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -1197.587113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.587113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.995504 (E_RNA)
where:
Base-Base interactions energy: -864.692
where: short stacking energy: -352.913
Base-Backbone interact. energy: -0.763
local terms energy: -337.541373
where:
bonds (distance) C4'-P energy: -69.382
bonds (distance) P-C4' energy: -72.869
flat angles C4'-P-C4' energy: -73.149
flat angles P-C4'-P energy: -41.288
tors. eta vs tors. theta energy: -80.854
Dist. restrs. and SS energy: 5.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1699.536710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.536710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.882207 (E_RNA)
where:
Base-Base interactions energy: -1189.779
where: short stacking energy: -513.483
Base-Backbone interact. energy: -1.210
local terms energy: -509.893266
where:
bonds (distance) C4'-P energy: -91.656
bonds (distance) P-C4' energy: -94.332
flat angles C4'-P-C4' energy: -109.566
flat angles P-C4'-P energy: -69.793
tors. eta vs tors. theta energy: -144.547
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1653.539962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.539962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.224974 (E_RNA)
where:
Base-Base interactions energy: -1143.485
where: short stacking energy: -489.511
Base-Backbone interact. energy: -0.537
local terms energy: -511.202073
where:
bonds (distance) C4'-P energy: -91.445
bonds (distance) P-C4' energy: -95.344
flat angles C4'-P-C4' energy: -106.008
flat angles P-C4'-P energy: -75.295
tors. eta vs tors. theta energy: -143.110
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1603.379848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.379848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.469295 (E_RNA)
where:
Base-Base interactions energy: -1131.192
where: short stacking energy: -462.189
Base-Backbone interact. energy: 0.632
local terms energy: -474.909518
where:
bonds (distance) C4'-P energy: -87.302
bonds (distance) P-C4' energy: -73.079
flat angles C4'-P-C4' energy: -107.847
flat angles P-C4'-P energy: -68.358
tors. eta vs tors. theta energy: -138.324
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1535.198722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.198722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.862030 (E_RNA)
where:
Base-Base interactions energy: -1068.835
where: short stacking energy: -456.171
Base-Backbone interact. energy: -1.733
local terms energy: -465.293720
where:
bonds (distance) C4'-P energy: -79.214
bonds (distance) P-C4' energy: -88.427
flat angles C4'-P-C4' energy: -98.214
flat angles P-C4'-P energy: -64.521
tors. eta vs tors. theta energy: -134.918
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1472.138577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.138577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.866555 (E_RNA)
where:
Base-Base interactions energy: -1022.877
where: short stacking energy: -436.350
Base-Backbone interact. energy: -1.161
local terms energy: -450.827704
where:
bonds (distance) C4'-P energy: -78.174
bonds (distance) P-C4' energy: -84.184
flat angles C4'-P-C4' energy: -105.108
flat angles P-C4'-P energy: -58.868
tors. eta vs tors. theta energy: -124.493
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1462.047243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.047243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.999969 (E_RNA)
where:
Base-Base interactions energy: -1023.605
where: short stacking energy: -451.605
Base-Backbone interact. energy: 0.103
local terms energy: -440.497407
where:
bonds (distance) C4'-P energy: -70.912
bonds (distance) P-C4' energy: -79.993
flat angles C4'-P-C4' energy: -98.571
flat angles P-C4'-P energy: -60.918
tors. eta vs tors. theta energy: -130.103
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -1370.552630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.552630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.840665 (E_RNA)
where:
Base-Base interactions energy: -953.328
where: short stacking energy: -404.556
Base-Backbone interact. energy: 3.749
local terms energy: -422.261189
where:
bonds (distance) C4'-P energy: -75.024
bonds (distance) P-C4' energy: -93.089
flat angles C4'-P-C4' energy: -93.272
flat angles P-C4'-P energy: -57.078
tors. eta vs tors. theta energy: -103.798
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -1329.539680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.539680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.515157 (E_RNA)
where:
Base-Base interactions energy: -943.689
where: short stacking energy: -382.033
Base-Backbone interact. energy: 0.325
local terms energy: -389.151186
where:
bonds (distance) C4'-P energy: -83.110
bonds (distance) P-C4' energy: -66.024
flat angles C4'-P-C4' energy: -85.940
flat angles P-C4'-P energy: -54.384
tors. eta vs tors. theta energy: -99.693
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -1315.978101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.978101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.348148 (E_RNA)
where:
Base-Base interactions energy: -916.885
where: short stacking energy: -376.211
Base-Backbone interact. energy: -0.624
local terms energy: -402.840048
where:
bonds (distance) C4'-P energy: -79.613
bonds (distance) P-C4' energy: -75.267
flat angles C4'-P-C4' energy: -95.446
flat angles P-C4'-P energy: -53.083
tors. eta vs tors. theta energy: -99.431
Dist. restrs. and SS energy: 4.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -1255.965918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.965918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.702522 (E_RNA)
where:
Base-Base interactions energy: -893.298
where: short stacking energy: -385.558
Base-Backbone interact. energy: -1.096
local terms energy: -363.308452
where:
bonds (distance) C4'-P energy: -67.007
bonds (distance) P-C4' energy: -62.987
flat angles C4'-P-C4' energy: -81.489
flat angles P-C4'-P energy: -50.930
tors. eta vs tors. theta energy: -100.896
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1683.795345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.795345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.012323 (E_RNA)
where:
Base-Base interactions energy: -1162.743
where: short stacking energy: -503.489
Base-Backbone interact. energy: -1.148
local terms energy: -521.121452
where:
bonds (distance) C4'-P energy: -101.919
bonds (distance) P-C4' energy: -92.830
flat angles C4'-P-C4' energy: -109.138
flat angles P-C4'-P energy: -73.247
tors. eta vs tors. theta energy: -143.988
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1641.711048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.527549 (E_RNA)
where:
Base-Base interactions energy: -1167.603
where: short stacking energy: -481.882
Base-Backbone interact. energy: -1.863
local terms energy: -474.061766
where:
bonds (distance) C4'-P energy: -81.182
bonds (distance) P-C4' energy: -89.432
flat angles C4'-P-C4' energy: -101.594
flat angles P-C4'-P energy: -63.658
tors. eta vs tors. theta energy: -138.196
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1586.633556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.633556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.700642 (E_RNA)
where:
Base-Base interactions energy: -1111.136
where: short stacking energy: -451.058
Base-Backbone interact. energy: -1.310
local terms energy: -475.255218
where:
bonds (distance) C4'-P energy: -74.289
bonds (distance) P-C4' energy: -98.728
flat angles C4'-P-C4' energy: -101.775
flat angles P-C4'-P energy: -69.413
tors. eta vs tors. theta energy: -131.050
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1516.107054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.107054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.751317 (E_RNA)
where:
Base-Base interactions energy: -1079.843
where: short stacking energy: -460.974
Base-Backbone interact. energy: -0.810
local terms energy: -437.098406
where:
bonds (distance) C4'-P energy: -76.850
bonds (distance) P-C4' energy: -78.581
flat angles C4'-P-C4' energy: -91.023
flat angles P-C4'-P energy: -64.158
tors. eta vs tors. theta energy: -126.486
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1447.625802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.625802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.732774 (E_RNA)
where:
Base-Base interactions energy: -991.242
where: short stacking energy: -432.526
Base-Backbone interact. energy: -1.345
local terms energy: -457.146259
where:
bonds (distance) C4'-P energy: -86.586
bonds (distance) P-C4' energy: -86.872
flat angles C4'-P-C4' energy: -90.686
flat angles P-C4'-P energy: -60.912
tors. eta vs tors. theta energy: -132.091
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1441.591442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.591442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.146833 (E_RNA)
where:
Base-Base interactions energy: -1009.961
where: short stacking energy: -438.989
Base-Backbone interact. energy: -2.403
local terms energy: -431.782088
where:
bonds (distance) C4'-P energy: -80.609
bonds (distance) P-C4' energy: -77.216
flat angles C4'-P-C4' energy: -96.854
flat angles P-C4'-P energy: -51.911
tors. eta vs tors. theta energy: -125.191
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -1400.834524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.834524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.009814 (E_RNA)
where:
Base-Base interactions energy: -988.593
where: short stacking energy: -420.186
Base-Backbone interact. energy: -1.320
local terms energy: -413.096217
where:
bonds (distance) C4'-P energy: -77.608
bonds (distance) P-C4' energy: -73.913
flat angles C4'-P-C4' energy: -85.274
flat angles P-C4'-P energy: -59.829
tors. eta vs tors. theta energy: -116.473
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -1331.567495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.567495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.318007 (E_RNA)
where:
Base-Base interactions energy: -941.871
where: short stacking energy: -382.419
Base-Backbone interact. energy: -1.817
local terms energy: -391.630596
where:
bonds (distance) C4'-P energy: -89.893
bonds (distance) P-C4' energy: -68.951
flat angles C4'-P-C4' energy: -78.230
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -103.423
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -1304.831395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.831395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.796909 (E_RNA)
where:
Base-Base interactions energy: -929.090
where: short stacking energy: -382.463
Base-Backbone interact. energy: -0.971
local terms energy: -377.736201
where:
bonds (distance) C4'-P energy: -61.831
bonds (distance) P-C4' energy: -76.460
flat angles C4'-P-C4' energy: -91.826
flat angles P-C4'-P energy: -51.556
tors. eta vs tors. theta energy: -96.063
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -1252.971818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.971818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.336173 (E_RNA)
where:
Base-Base interactions energy: -874.854
where: short stacking energy: -383.917
Base-Backbone interact. energy: -1.691
local terms energy: -379.791996
where:
bonds (distance) C4'-P energy: -64.910
bonds (distance) P-C4' energy: -79.906
flat angles C4'-P-C4' energy: -79.014
flat angles P-C4'-P energy: -48.034
tors. eta vs tors. theta energy: -107.928
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1652.920980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.315092 (E_RNA)
where:
Base-Base interactions energy: -1141.834
where: short stacking energy: -486.281
Base-Backbone interact. energy: -2.223
local terms energy: -510.259016
where:
bonds (distance) C4'-P energy: -94.049
bonds (distance) P-C4' energy: -101.069
flat angles C4'-P-C4' energy: -100.520
flat angles P-C4'-P energy: -74.171
tors. eta vs tors. theta energy: -140.449
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1655.816972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.816972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.418252 (E_RNA)
where:
Base-Base interactions energy: -1150.143
where: short stacking energy: -480.142
Base-Backbone interact. energy: -2.871
local terms energy: -505.404177
where:
bonds (distance) C4'-P energy: -94.077
bonds (distance) P-C4' energy: -95.940
flat angles C4'-P-C4' energy: -108.797
flat angles P-C4'-P energy: -63.446
tors. eta vs tors. theta energy: -143.143
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1597.847809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.847809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.741178 (E_RNA)
where:
Base-Base interactions energy: -1158.886
where: short stacking energy: -467.108
Base-Backbone interact. energy: -2.251
local terms energy: -438.604231
where:
bonds (distance) C4'-P energy: -63.513
bonds (distance) P-C4' energy: -85.033
flat angles C4'-P-C4' energy: -100.318
flat angles P-C4'-P energy: -64.682
tors. eta vs tors. theta energy: -125.057
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1500.555426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.555426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.678850 (E_RNA)
where:
Base-Base interactions energy: -1045.931
where: short stacking energy: -460.007
Base-Backbone interact. energy: 1.011
local terms energy: -456.759198
where:
bonds (distance) C4'-P energy: -82.569
bonds (distance) P-C4' energy: -86.622
flat angles C4'-P-C4' energy: -101.608
flat angles P-C4'-P energy: -61.163
tors. eta vs tors. theta energy: -124.798
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1444.388684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.388684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.853441 (E_RNA)
where:
Base-Base interactions energy: -1021.894
where: short stacking energy: -423.969
Base-Backbone interact. energy: -1.164
local terms energy: -422.794923
where:
bonds (distance) C4'-P energy: -81.363
bonds (distance) P-C4' energy: -77.339
flat angles C4'-P-C4' energy: -88.258
flat angles P-C4'-P energy: -54.957
tors. eta vs tors. theta energy: -120.879
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1429.232314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.232314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.201618 (E_RNA)
where:
Base-Base interactions energy: -997.656
where: short stacking energy: -428.749
Base-Backbone interact. energy: -2.266
local terms energy: -430.279591
where:
bonds (distance) C4'-P energy: -66.556
bonds (distance) P-C4' energy: -80.219
flat angles C4'-P-C4' energy: -90.736
flat angles P-C4'-P energy: -65.140
tors. eta vs tors. theta energy: -127.628
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1372.460248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.460248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.570363 (E_RNA)
where:
Base-Base interactions energy: -969.355
where: short stacking energy: -411.508
Base-Backbone interact. energy: 2.721
local terms energy: -406.937184
where:
bonds (distance) C4'-P energy: -73.577
bonds (distance) P-C4' energy: -82.392
flat angles C4'-P-C4' energy: -85.511
flat angles P-C4'-P energy: -62.567
tors. eta vs tors. theta energy: -102.891
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1381.406979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.406979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.651364 (E_RNA)
where:
Base-Base interactions energy: -991.437
where: short stacking energy: -440.545
Base-Backbone interact. energy: -0.946
local terms energy: -391.268023
where:
bonds (distance) C4'-P energy: -60.393
bonds (distance) P-C4' energy: -65.834
flat angles C4'-P-C4' energy: -90.290
flat angles P-C4'-P energy: -55.711
tors. eta vs tors. theta energy: -119.040
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -1289.645298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.645298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.833852 (E_RNA)
where:
Base-Base interactions energy: -898.088
where: short stacking energy: -375.677
Base-Backbone interact. energy: -2.196
local terms energy: -392.549981
where:
bonds (distance) C4'-P energy: -75.747
bonds (distance) P-C4' energy: -68.823
flat angles C4'-P-C4' energy: -85.634
flat angles P-C4'-P energy: -54.372
tors. eta vs tors. theta energy: -107.975
Dist. restrs. and SS energy: 3.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -1259.442685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.442685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.661485 (E_RNA)
where:
Base-Base interactions energy: -880.449
where: short stacking energy: -356.005
Base-Backbone interact. energy: -1.090
local terms energy: -382.121863
where:
bonds (distance) C4'-P energy: -56.334
bonds (distance) P-C4' energy: -81.776
flat angles C4'-P-C4' energy: -87.257
flat angles P-C4'-P energy: -56.611
tors. eta vs tors. theta energy: -100.143
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1687.586336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.586336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.492633 (E_RNA)
where:
Base-Base interactions energy: -1162.293
where: short stacking energy: -516.201
Base-Backbone interact. energy: -0.232
local terms energy: -526.967509
where:
bonds (distance) C4'-P energy: -88.788
bonds (distance) P-C4' energy: -107.400
flat angles C4'-P-C4' energy: -111.941
flat angles P-C4'-P energy: -73.667
tors. eta vs tors. theta energy: -145.172
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1653.891384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.891384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.881136 (E_RNA)
where:
Base-Base interactions energy: -1169.261
where: short stacking energy: -480.679
Base-Backbone interact. energy: -1.060
local terms energy: -486.560575
where:
bonds (distance) C4'-P energy: -82.453
bonds (distance) P-C4' energy: -92.188
flat angles C4'-P-C4' energy: -101.083
flat angles P-C4'-P energy: -69.595
tors. eta vs tors. theta energy: -141.241
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1603.367594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.367594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.205463 (E_RNA)
where:
Base-Base interactions energy: -1128.346
where: short stacking energy: -492.551
Base-Backbone interact. energy: -0.489
local terms energy: -476.370514
where:
bonds (distance) C4'-P energy: -86.241
bonds (distance) P-C4' energy: -91.920
flat angles C4'-P-C4' energy: -106.779
flat angles P-C4'-P energy: -54.433
tors. eta vs tors. theta energy: -136.997
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1509.043929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.043929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.985964 (E_RNA)
where:
Base-Base interactions energy: -1053.708
where: short stacking energy: -459.055
Base-Backbone interact. energy: -1.388
local terms energy: -455.889928
where:
bonds (distance) C4'-P energy: -87.411
bonds (distance) P-C4' energy: -88.282
flat angles C4'-P-C4' energy: -94.354
flat angles P-C4'-P energy: -61.286
tors. eta vs tors. theta energy: -124.556
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1490.651535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.651535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.336349 (E_RNA)
where:
Base-Base interactions energy: -1040.834
where: short stacking energy: -471.185
Base-Backbone interact. energy: -3.168
local terms energy: -449.334096
where:
bonds (distance) C4'-P energy: -75.400
bonds (distance) P-C4' energy: -74.539
flat angles C4'-P-C4' energy: -95.435
flat angles P-C4'-P energy: -67.020
tors. eta vs tors. theta energy: -136.940
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1417.820196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.820196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.044834 (E_RNA)
where:
Base-Base interactions energy: -963.009
where: short stacking energy: -425.511
Base-Backbone interact. energy: -1.190
local terms energy: -457.846573
where:
bonds (distance) C4'-P energy: -81.748
bonds (distance) P-C4' energy: -84.803
flat angles C4'-P-C4' energy: -106.190
flat angles P-C4'-P energy: -62.201
tors. eta vs tors. theta energy: -122.904
Dist. restrs. and SS energy: 4.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -1375.716422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.716422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.930513 (E_RNA)
where:
Base-Base interactions energy: -968.589
where: short stacking energy: -415.000
Base-Backbone interact. energy: -0.456
local terms energy: -408.885984
where:
bonds (distance) C4'-P energy: -72.357
bonds (distance) P-C4' energy: -78.973
flat angles C4'-P-C4' energy: -81.295
flat angles P-C4'-P energy: -55.755
tors. eta vs tors. theta energy: -120.506
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1326.505490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.505490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.466454 (E_RNA)
where:
Base-Base interactions energy: -925.589
where: short stacking energy: -391.227
Base-Backbone interact. energy: -2.549
local terms energy: -401.328403
where:
bonds (distance) C4'-P energy: -62.187
bonds (distance) P-C4' energy: -76.392
flat angles C4'-P-C4' energy: -84.595
flat angles P-C4'-P energy: -64.609
tors. eta vs tors. theta energy: -113.545
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -1329.411416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.411416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.706242 (E_RNA)
where:
Base-Base interactions energy: -937.742
where: short stacking energy: -392.593
Base-Backbone interact. energy: 0.477
local terms energy: -395.440602
where:
bonds (distance) C4'-P energy: -83.125
bonds (distance) P-C4' energy: -70.791
flat angles C4'-P-C4' energy: -86.134
flat angles P-C4'-P energy: -53.287
tors. eta vs tors. theta energy: -102.103
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -1212.493962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.493962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.292052 (E_RNA)
where:
Base-Base interactions energy: -851.303
where: short stacking energy: -353.476
Base-Backbone interact. energy: 0.719
local terms energy: -369.708235
where:
bonds (distance) C4'-P energy: -83.168
bonds (distance) P-C4' energy: -69.143
flat angles C4'-P-C4' energy: -86.217
flat angles P-C4'-P energy: -42.628
tors. eta vs tors. theta energy: -88.552
Dist. restrs. and SS energy: 7.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1679.264037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.264037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.098664 (E_RNA)
where:
Base-Base interactions energy: -1203.050
where: short stacking energy: -512.678
Base-Backbone interact. energy: -1.859
local terms energy: -476.189876
where:
bonds (distance) C4'-P energy: -81.462
bonds (distance) P-C4' energy: -93.833
flat angles C4'-P-C4' energy: -99.975
flat angles P-C4'-P energy: -61.532
tors. eta vs tors. theta energy: -139.387
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1642.978354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.978354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.215987 (E_RNA)
where:
Base-Base interactions energy: -1153.099
where: short stacking energy: -492.838
Base-Backbone interact. energy: 0.019
local terms energy: -491.135999
where:
bonds (distance) C4'-P energy: -94.483
bonds (distance) P-C4' energy: -81.551
flat angles C4'-P-C4' energy: -106.420
flat angles P-C4'-P energy: -65.939
tors. eta vs tors. theta energy: -142.742
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1602.542539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.542539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.146206 (E_RNA)
where:
Base-Base interactions energy: -1133.819
where: short stacking energy: -492.074
Base-Backbone interact. energy: -2.208
local terms energy: -468.119482
where:
bonds (distance) C4'-P energy: -80.808
bonds (distance) P-C4' energy: -79.000
flat angles C4'-P-C4' energy: -99.961
flat angles P-C4'-P energy: -68.956
tors. eta vs tors. theta energy: -139.394
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1550.965490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.965490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.417224 (E_RNA)
where:
Base-Base interactions energy: -1080.668
where: short stacking energy: -479.390
Base-Backbone interact. energy: -1.806
local terms energy: -470.943641
where:
bonds (distance) C4'-P energy: -88.984
bonds (distance) P-C4' energy: -67.457
flat angles C4'-P-C4' energy: -106.651
flat angles P-C4'-P energy: -73.590
tors. eta vs tors. theta energy: -134.261
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1455.974609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.974609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.809713 (E_RNA)
where:
Base-Base interactions energy: -1015.371
where: short stacking energy: -435.093
Base-Backbone interact. energy: -1.104
local terms energy: -441.334796
where:
bonds (distance) C4'-P energy: -83.606
bonds (distance) P-C4' energy: -80.881
flat angles C4'-P-C4' energy: -89.405
flat angles P-C4'-P energy: -61.829
tors. eta vs tors. theta energy: -125.614
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -1455.639957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.639957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.962638 (E_RNA)
where:
Base-Base interactions energy: -1036.372
where: short stacking energy: -437.506
Base-Backbone interact. energy: -2.378
local terms energy: -419.212710
where:
bonds (distance) C4'-P energy: -81.661
bonds (distance) P-C4' energy: -68.220
flat angles C4'-P-C4' energy: -85.219
flat angles P-C4'-P energy: -62.608
tors. eta vs tors. theta energy: -121.505
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -1411.606737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.606737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.142870 (E_RNA)
where:
Base-Base interactions energy: -983.133
where: short stacking energy: -411.766
Base-Backbone interact. energy: -1.125
local terms energy: -428.885310
where:
bonds (distance) C4'-P energy: -77.771
bonds (distance) P-C4' energy: -80.625
flat angles C4'-P-C4' energy: -81.613
flat angles P-C4'-P energy: -69.270
tors. eta vs tors. theta energy: -119.607
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -1325.182231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.182231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.396960 (E_RNA)
where:
Base-Base interactions energy: -955.489
where: short stacking energy: -400.225
Base-Backbone interact. energy: 3.603
local terms energy: -376.511113
where:
bonds (distance) C4'-P energy: -59.068
bonds (distance) P-C4' energy: -77.595
flat angles C4'-P-C4' energy: -79.178
flat angles P-C4'-P energy: -59.186
tors. eta vs tors. theta energy: -101.483
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -1333.850491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.850491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.514134 (E_RNA)
where:
Base-Base interactions energy: -937.210
where: short stacking energy: -387.427
Base-Backbone interact. energy: -1.271
local terms energy: -398.033104
where:
bonds (distance) C4'-P energy: -53.765
bonds (distance) P-C4' energy: -102.772
flat angles C4'-P-C4' energy: -90.391
flat angles P-C4'-P energy: -54.893
tors. eta vs tors. theta energy: -96.212
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -1221.758864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.758864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.914004 (E_RNA)
where:
Base-Base interactions energy: -857.788
where: short stacking energy: -351.137
Base-Backbone interact. energy: -1.953
local terms energy: -364.172956
where:
bonds (distance) C4'-P energy: -86.667
bonds (distance) P-C4' energy: -74.592
flat angles C4'-P-C4' energy: -74.679
flat angles P-C4'-P energy: -38.216
tors. eta vs tors. theta energy: -90.019
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1684.489137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.489137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.591783 (E_RNA)
where:
Base-Base interactions energy: -1192.841
where: short stacking energy: -509.830
Base-Backbone interact. energy: -0.745
local terms energy: -493.005704
where:
bonds (distance) C4'-P energy: -87.041
bonds (distance) P-C4' energy: -89.413
flat angles C4'-P-C4' energy: -104.772
flat angles P-C4'-P energy: -66.221
tors. eta vs tors. theta energy: -145.560
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1646.491280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.491280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.640371 (E_RNA)
where:
Base-Base interactions energy: -1156.398
where: short stacking energy: -503.394
Base-Backbone interact. energy: -2.297
local terms energy: -488.945457
where:
bonds (distance) C4'-P energy: -86.406
bonds (distance) P-C4' energy: -84.517
flat angles C4'-P-C4' energy: -110.607
flat angles P-C4'-P energy: -57.472
tors. eta vs tors. theta energy: -149.944
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1614.807009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.807009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.792474 (E_RNA)
where:
Base-Base interactions energy: -1123.717
where: short stacking energy: -491.673
Base-Backbone interact. energy: -1.721
local terms energy: -491.354059
where:
bonds (distance) C4'-P energy: -89.941
bonds (distance) P-C4' energy: -86.917
flat angles C4'-P-C4' energy: -104.970
flat angles P-C4'-P energy: -73.694
tors. eta vs tors. theta energy: -135.833
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1492.764646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.764646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.475808 (E_RNA)
where:
Base-Base interactions energy: -1040.769
where: short stacking energy: -447.424
Base-Backbone interact. energy: -1.946
local terms energy: -452.761526
where:
bonds (distance) C4'-P energy: -78.400
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -93.861
flat angles P-C4'-P energy: -58.982
tors. eta vs tors. theta energy: -131.159
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1440.238552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.238552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.947051 (E_RNA)
where:
Base-Base interactions energy: -1000.075
where: short stacking energy: -425.589
Base-Backbone interact. energy: -0.751
local terms energy: -441.120505
where:
bonds (distance) C4'-P energy: -87.578
bonds (distance) P-C4' energy: -73.295
flat angles C4'-P-C4' energy: -97.629
flat angles P-C4'-P energy: -66.656
tors. eta vs tors. theta energy: -115.963
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -1449.647249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.647249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.258209 (E_RNA)
where:
Base-Base interactions energy: -1013.911
where: short stacking energy: -414.176
Base-Backbone interact. energy: 2.360
local terms energy: -439.707538
where:
bonds (distance) C4'-P energy: -87.626
bonds (distance) P-C4' energy: -82.739
flat angles C4'-P-C4' energy: -84.378
flat angles P-C4'-P energy: -64.720
tors. eta vs tors. theta energy: -120.244
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -1372.025660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.025660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.339348 (E_RNA)
where:
Base-Base interactions energy: -918.694
where: short stacking energy: -411.462
Base-Backbone interact. energy: -1.155
local terms energy: -456.490581
where:
bonds (distance) C4'-P energy: -83.232
bonds (distance) P-C4' energy: -82.734
flat angles C4'-P-C4' energy: -106.602
flat angles P-C4'-P energy: -63.372
tors. eta vs tors. theta energy: -120.551
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -1330.386539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.386539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.131161 (E_RNA)
where:
Base-Base interactions energy: -930.521
where: short stacking energy: -394.127
Base-Backbone interact. energy: -1.685
local terms energy: -399.925919
where:
bonds (distance) C4'-P energy: -76.605
bonds (distance) P-C4' energy: -85.368
flat angles C4'-P-C4' energy: -91.535
flat angles P-C4'-P energy: -43.394
tors. eta vs tors. theta energy: -103.023
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -1328.332594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.332594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.836424 (E_RNA)
where:
Base-Base interactions energy: -927.138
where: short stacking energy: -398.392
Base-Backbone interact. energy: -0.230
local terms energy: -404.467881
where:
bonds (distance) C4'-P energy: -74.917
bonds (distance) P-C4' energy: -72.448
flat angles C4'-P-C4' energy: -84.324
flat angles P-C4'-P energy: -62.365
tors. eta vs tors. theta energy: -110.415
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -1234.480348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.480348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.837535 (E_RNA)
where:
Base-Base interactions energy: -881.080
where: short stacking energy: -365.452
Base-Backbone interact. energy: -1.676
local terms energy: -355.081447
where:
bonds (distance) C4'-P energy: -61.022
bonds (distance) P-C4' energy: -70.405
flat angles C4'-P-C4' energy: -87.054
flat angles P-C4'-P energy: -43.259
tors. eta vs tors. theta energy: -93.342
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1698.754557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.754557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.558359 (E_RNA)
where:
Base-Base interactions energy: -1192.658
where: short stacking energy: -502.185
Base-Backbone interact. energy: -2.114
local terms energy: -505.786789
where:
bonds (distance) C4'-P energy: -92.897
bonds (distance) P-C4' energy: -93.088
flat angles C4'-P-C4' energy: -102.738
flat angles P-C4'-P energy: -68.806
tors. eta vs tors. theta energy: -148.257
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1584.928972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.928972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.759362 (E_RNA)
where:
Base-Base interactions energy: -1121.471
where: short stacking energy: -468.089
Base-Backbone interact. energy: -2.419
local terms energy: -462.870310
where:
bonds (distance) C4'-P energy: -93.101
bonds (distance) P-C4' energy: -85.159
flat angles C4'-P-C4' energy: -96.357
flat angles P-C4'-P energy: -60.083
tors. eta vs tors. theta energy: -128.172
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1597.586086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.586086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.776082 (E_RNA)
where:
Base-Base interactions energy: -1118.152
where: short stacking energy: -484.343
Base-Backbone interact. energy: -1.188
local terms energy: -481.436655
where:
bonds (distance) C4'-P energy: -86.472
bonds (distance) P-C4' energy: -83.364
flat angles C4'-P-C4' energy: -101.906
flat angles P-C4'-P energy: -67.947
tors. eta vs tors. theta energy: -141.749
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1499.815428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.815428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.122614 (E_RNA)
where:
Base-Base interactions energy: -1058.351
where: short stacking energy: -445.891
Base-Backbone interact. energy: -1.162
local terms energy: -441.610379
where:
bonds (distance) C4'-P energy: -73.591
bonds (distance) P-C4' energy: -91.512
flat angles C4'-P-C4' energy: -85.165
flat angles P-C4'-P energy: -63.920
tors. eta vs tors. theta energy: -127.422
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1457.828118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.828118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.404944 (E_RNA)
where:
Base-Base interactions energy: -1019.484
where: short stacking energy: -445.494
Base-Backbone interact. energy: -2.524
local terms energy: -437.396884
where:
bonds (distance) C4'-P energy: -72.778
bonds (distance) P-C4' energy: -78.787
flat angles C4'-P-C4' energy: -95.907
flat angles P-C4'-P energy: -63.865
tors. eta vs tors. theta energy: -126.061
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1409.922639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.922639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.717652 (E_RNA)
where:
Base-Base interactions energy: -977.583
where: short stacking energy: -409.990
Base-Backbone interact. energy: -0.396
local terms energy: -434.738341
where:
bonds (distance) C4'-P energy: -80.365
bonds (distance) P-C4' energy: -84.142
flat angles C4'-P-C4' energy: -82.594
flat angles P-C4'-P energy: -67.131
tors. eta vs tors. theta energy: -120.507
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -1387.295418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.295418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.413784 (E_RNA)
where:
Base-Base interactions energy: -974.355
where: short stacking energy: -430.342
Base-Backbone interact. energy: -1.572
local terms energy: -414.486702
where:
bonds (distance) C4'-P energy: -71.692
bonds (distance) P-C4' energy: -78.572
flat angles C4'-P-C4' energy: -89.692
flat angles P-C4'-P energy: -61.336
tors. eta vs tors. theta energy: -113.194
Dist. restrs. and SS energy: 3.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -1346.850702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.850702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.271306 (E_RNA)
where:
Base-Base interactions energy: -951.255
where: short stacking energy: -365.452
Base-Backbone interact. energy: -1.998
local terms energy: -395.018113
where:
bonds (distance) C4'-P energy: -83.765
bonds (distance) P-C4' energy: -72.801
flat angles C4'-P-C4' energy: -79.915
flat angles P-C4'-P energy: -59.908
tors. eta vs tors. theta energy: -98.629
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -1301.685506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.685506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.842738 (E_RNA)
where:
Base-Base interactions energy: -906.946
where: short stacking energy: -390.780
Base-Backbone interact. energy: -1.130
local terms energy: -395.766676
where:
bonds (distance) C4'-P energy: -79.387
bonds (distance) P-C4' energy: -79.864
flat angles C4'-P-C4' energy: -77.660
flat angles P-C4'-P energy: -54.515
tors. eta vs tors. theta energy: -104.341
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -1253.392132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.392132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.558217 (E_RNA)
where:
Base-Base interactions energy: -872.808
where: short stacking energy: -376.056
Base-Backbone interact. energy: -0.203
local terms energy: -385.547248
where:
bonds (distance) C4'-P energy: -72.985
bonds (distance) P-C4' energy: -83.213
flat angles C4'-P-C4' energy: -74.164
flat angles P-C4'-P energy: -55.474
tors. eta vs tors. theta energy: -99.712
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1686.795407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.795407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.458447 (E_RNA)
where:
Base-Base interactions energy: -1189.979
where: short stacking energy: -478.412
Base-Backbone interact. energy: -0.540
local terms energy: -497.939634
where:
bonds (distance) C4'-P energy: -87.768
bonds (distance) P-C4' energy: -101.108
flat angles C4'-P-C4' energy: -94.213
flat angles P-C4'-P energy: -68.850
tors. eta vs tors. theta energy: -146.000
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1654.407532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.407532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.162709 (E_RNA)
where:
Base-Base interactions energy: -1145.477
where: short stacking energy: -498.218
Base-Backbone interact. energy: -2.465
local terms energy: -509.220752
where:
bonds (distance) C4'-P energy: -91.817
bonds (distance) P-C4' energy: -93.529
flat angles C4'-P-C4' energy: -110.597
flat angles P-C4'-P energy: -71.065
tors. eta vs tors. theta energy: -142.214
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1581.960441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.960441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.167971 (E_RNA)
where:
Base-Base interactions energy: -1113.724
where: short stacking energy: -472.383
Base-Backbone interact. energy: -1.346
local terms energy: -469.097526
where:
bonds (distance) C4'-P energy: -87.416
bonds (distance) P-C4' energy: -85.795
flat angles C4'-P-C4' energy: -99.916
flat angles P-C4'-P energy: -60.544
tors. eta vs tors. theta energy: -135.426
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1512.205901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.205901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.237135 (E_RNA)
where:
Base-Base interactions energy: -1066.357
where: short stacking energy: -459.290
Base-Backbone interact. energy: -0.522
local terms energy: -447.358259
where:
bonds (distance) C4'-P energy: -84.641
bonds (distance) P-C4' energy: -70.633
flat angles C4'-P-C4' energy: -101.773
flat angles P-C4'-P energy: -60.785
tors. eta vs tors. theta energy: -129.526
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1438.641722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.641722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.077482 (E_RNA)
where:
Base-Base interactions energy: -985.198
where: short stacking energy: -423.082
Base-Backbone interact. energy: 0.314
local terms energy: -457.193010
where:
bonds (distance) C4'-P energy: -87.149
bonds (distance) P-C4' energy: -89.057
flat angles C4'-P-C4' energy: -105.386
flat angles P-C4'-P energy: -60.068
tors. eta vs tors. theta energy: -115.532
Dist. restrs. and SS energy: 3.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1431.582069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.582069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.722279 (E_RNA)
where:
Base-Base interactions energy: -994.302
where: short stacking energy: -414.652
Base-Backbone interact. energy: 0.358
local terms energy: -439.778299
where:
bonds (distance) C4'-P energy: -76.779
bonds (distance) P-C4' energy: -84.271
flat angles C4'-P-C4' energy: -103.454
flat angles P-C4'-P energy: -62.320
tors. eta vs tors. theta energy: -112.954
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1405.571987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.571987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.711547 (E_RNA)
where:
Base-Base interactions energy: -986.075
where: short stacking energy: -427.758
Base-Backbone interact. energy: -2.121
local terms energy: -420.515988
where:
bonds (distance) C4'-P energy: -86.943
bonds (distance) P-C4' energy: -83.370
flat angles C4'-P-C4' energy: -86.256
flat angles P-C4'-P energy: -48.223
tors. eta vs tors. theta energy: -115.725
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -1365.853222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.853222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.287700 (E_RNA)
where:
Base-Base interactions energy: -942.021
where: short stacking energy: -397.738
Base-Backbone interact. energy: -0.091
local terms energy: -428.175130
where:
bonds (distance) C4'-P energy: -81.352
bonds (distance) P-C4' energy: -90.932
flat angles C4'-P-C4' energy: -78.383
flat angles P-C4'-P energy: -66.591
tors. eta vs tors. theta energy: -110.917
Dist. restrs. and SS energy: 4.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -1272.383438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.383438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.598895 (E_RNA)
where:
Base-Base interactions energy: -919.595
where: short stacking energy: -359.290
Base-Backbone interact. energy: 5.827
local terms energy: -360.830963
where:
bonds (distance) C4'-P energy: -72.543
bonds (distance) P-C4' energy: -57.934
flat angles C4'-P-C4' energy: -84.910
flat angles P-C4'-P energy: -45.105
tors. eta vs tors. theta energy: -100.339
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -1248.112480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.112480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.473604 (E_RNA)
where:
Base-Base interactions energy: -893.299
where: short stacking energy: -381.898
Base-Backbone interact. energy: 0.686
local terms energy: -357.861124
where:
bonds (distance) C4'-P energy: -59.897
bonds (distance) P-C4' energy: -64.482
flat angles C4'-P-C4' energy: -90.496
flat angles P-C4'-P energy: -46.527
tors. eta vs tors. theta energy: -96.458
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1696.077373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.077373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.819387 (E_RNA)
where:
Base-Base interactions energy: -1188.965
where: short stacking energy: -491.129
Base-Backbone interact. energy: -1.785
local terms energy: -507.069412
where:
bonds (distance) C4'-P energy: -89.969
bonds (distance) P-C4' energy: -90.899
flat angles C4'-P-C4' energy: -112.859
flat angles P-C4'-P energy: -69.571
tors. eta vs tors. theta energy: -143.771
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1649.785884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.785884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.847827 (E_RNA)
where:
Base-Base interactions energy: -1157.755
where: short stacking energy: -494.382
Base-Backbone interact. energy: -1.215
local terms energy: -492.877642
where:
bonds (distance) C4'-P energy: -88.987
bonds (distance) P-C4' energy: -91.685
flat angles C4'-P-C4' energy: -104.416
flat angles P-C4'-P energy: -66.351
tors. eta vs tors. theta energy: -141.439
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1572.064202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.064202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.043867 (E_RNA)
where:
Base-Base interactions energy: -1107.102
where: short stacking energy: -464.545
Base-Backbone interact. energy: -2.281
local terms energy: -463.660977
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -89.076
flat angles C4'-P-C4' energy: -102.079
flat angles P-C4'-P energy: -71.107
tors. eta vs tors. theta energy: -133.759
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1521.573786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.573786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.483600 (E_RNA)
where:
Base-Base interactions energy: -1061.360
where: short stacking energy: -433.143
Base-Backbone interact. energy: -1.898
local terms energy: -460.225160
where:
bonds (distance) C4'-P energy: -91.982
bonds (distance) P-C4' energy: -88.838
flat angles C4'-P-C4' energy: -91.181
flat angles P-C4'-P energy: -70.066
tors. eta vs tors. theta energy: -118.158
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1441.509476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.509476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.333967 (E_RNA)
where:
Base-Base interactions energy: -1016.400
where: short stacking energy: -427.570
Base-Backbone interact. energy: -0.749
local terms energy: -429.184663
where:
bonds (distance) C4'-P energy: -78.660
bonds (distance) P-C4' energy: -75.372
flat angles C4'-P-C4' energy: -103.262
flat angles P-C4'-P energy: -49.531
tors. eta vs tors. theta energy: -122.360
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -1407.156068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.156068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.549775 (E_RNA)
where:
Base-Base interactions energy: -989.914
where: short stacking energy: -409.226
Base-Backbone interact. energy: 4.168
local terms energy: -424.804306
where:
bonds (distance) C4'-P energy: -79.526
bonds (distance) P-C4' energy: -80.511
flat angles C4'-P-C4' energy: -91.927
flat angles P-C4'-P energy: -57.342
tors. eta vs tors. theta energy: -115.498
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -1380.248316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.248316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.789002 (E_RNA)
where:
Base-Base interactions energy: -977.450
where: short stacking energy: -407.636
Base-Backbone interact. energy: -0.775
local terms energy: -403.563805
where:
bonds (distance) C4'-P energy: -63.713
bonds (distance) P-C4' energy: -76.307
flat angles C4'-P-C4' energy: -97.956
flat angles P-C4'-P energy: -54.423
tors. eta vs tors. theta energy: -111.165
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -1351.179598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.179598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.918900 (E_RNA)
where:
Base-Base interactions energy: -951.973
where: short stacking energy: -407.518
Base-Backbone interact. energy: 0.625
local terms energy: -400.570502
where:
bonds (distance) C4'-P energy: -72.686
bonds (distance) P-C4' energy: -75.946
flat angles C4'-P-C4' energy: -92.288
flat angles P-C4'-P energy: -54.181
tors. eta vs tors. theta energy: -105.470
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -1289.464963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.464963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.347947 (E_RNA)
where:
Base-Base interactions energy: -901.825
where: short stacking energy: -377.190
Base-Backbone interact. energy: -0.736
local terms energy: -388.786806
where:
bonds (distance) C4'-P energy: -76.664
bonds (distance) P-C4' energy: -73.744
flat angles C4'-P-C4' energy: -82.253
flat angles P-C4'-P energy: -48.634
tors. eta vs tors. theta energy: -107.492
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -1227.475235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.475235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.284858 (E_RNA)
where:
Base-Base interactions energy: -872.511
where: short stacking energy: -375.818
Base-Backbone interact. energy: 3.189
local terms energy: -362.962568
where:
bonds (distance) C4'-P energy: -71.365
bonds (distance) P-C4' energy: -58.455
flat angles C4'-P-C4' energy: -87.249
flat angles P-C4'-P energy: -54.094
tors. eta vs tors. theta energy: -91.798
Dist. restrs. and SS energy: 4.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1689.063118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.063118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.777673 (E_RNA)
where:
Base-Base interactions energy: -1191.041
where: short stacking energy: -509.543
Base-Backbone interact. energy: -1.753
local terms energy: -498.983108
where:
bonds (distance) C4'-P energy: -83.613
bonds (distance) P-C4' energy: -92.565
flat angles C4'-P-C4' energy: -100.449
flat angles P-C4'-P energy: -75.489
tors. eta vs tors. theta energy: -146.866
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1640.767995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.767995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.365502 (E_RNA)
where:
Base-Base interactions energy: -1134.735
where: short stacking energy: -519.727
Base-Backbone interact. energy: 0.607
local terms energy: -508.237029
where:
bonds (distance) C4'-P energy: -80.817
bonds (distance) P-C4' energy: -97.840
flat angles C4'-P-C4' energy: -102.936
flat angles P-C4'-P energy: -75.793
tors. eta vs tors. theta energy: -150.851
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1571.006311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.006311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.464229 (E_RNA)
where:
Base-Base interactions energy: -1103.734
where: short stacking energy: -445.618
Base-Backbone interact. energy: -1.787
local terms energy: -466.942728
where:
bonds (distance) C4'-P energy: -75.720
bonds (distance) P-C4' energy: -79.460
flat angles C4'-P-C4' energy: -113.364
flat angles P-C4'-P energy: -70.173
tors. eta vs tors. theta energy: -128.227
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1523.563323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.885664 (E_RNA)
where:
Base-Base interactions energy: -1073.982
where: short stacking energy: -465.694
Base-Backbone interact. energy: -1.115
local terms energy: -449.788952
where:
bonds (distance) C4'-P energy: -77.897
bonds (distance) P-C4' energy: -74.588
flat angles C4'-P-C4' energy: -98.763
flat angles P-C4'-P energy: -66.758
tors. eta vs tors. theta energy: -131.782
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1444.992832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.992832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.598266 (E_RNA)
where:
Base-Base interactions energy: -1012.591
where: short stacking energy: -430.578
Base-Backbone interact. energy: -2.753
local terms energy: -433.254061
where:
bonds (distance) C4'-P energy: -83.481
bonds (distance) P-C4' energy: -87.049
flat angles C4'-P-C4' energy: -88.780
flat angles P-C4'-P energy: -58.012
tors. eta vs tors. theta energy: -115.933
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -1408.473226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.473226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.894386 (E_RNA)
where:
Base-Base interactions energy: -990.975
where: short stacking energy: -427.156
Base-Backbone interact. energy: -1.642
local terms energy: -418.277419
where:
bonds (distance) C4'-P energy: -76.560
bonds (distance) P-C4' energy: -71.149
flat angles C4'-P-C4' energy: -86.504
flat angles P-C4'-P energy: -70.852
tors. eta vs tors. theta energy: -113.214
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1392.995881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.995881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.753669 (E_RNA)
where:
Base-Base interactions energy: -980.044
where: short stacking energy: -432.399
Base-Backbone interact. energy: -0.893
local terms energy: -414.817180
where:
bonds (distance) C4'-P energy: -74.801
bonds (distance) P-C4' energy: -69.626
flat angles C4'-P-C4' energy: -85.842
flat angles P-C4'-P energy: -53.758
tors. eta vs tors. theta energy: -130.789
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -1325.794739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.794739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.850892 (E_RNA)
where:
Base-Base interactions energy: -951.143
where: short stacking energy: -404.725
Base-Backbone interact. energy: 3.086
local terms energy: -378.794073
where:
bonds (distance) C4'-P energy: -72.678
bonds (distance) P-C4' energy: -63.724
flat angles C4'-P-C4' energy: -89.470
flat angles P-C4'-P energy: -51.669
tors. eta vs tors. theta energy: -101.253
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -1249.219921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.219921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.549176 (E_RNA)
where:
Base-Base interactions energy: -869.965
where: short stacking energy: -360.837
Base-Backbone interact. energy: 0.247
local terms energy: -384.830720
where:
bonds (distance) C4'-P energy: -74.563
bonds (distance) P-C4' energy: -71.233
flat angles C4'-P-C4' energy: -94.464
flat angles P-C4'-P energy: -48.372
tors. eta vs tors. theta energy: -96.199
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -1207.824708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.961180 (E_RNA)
where:
Base-Base interactions energy: -853.736
where: short stacking energy: -358.518
Base-Backbone interact. energy: -0.928
local terms energy: -357.297358
where:
bonds (distance) C4'-P energy: -78.243
bonds (distance) P-C4' energy: -60.665
flat angles C4'-P-C4' energy: -85.001
flat angles P-C4'-P energy: -38.230
tors. eta vs tors. theta energy: -95.159
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1691.168821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.168821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.273588 (E_RNA)
where:
Base-Base interactions energy: -1181.881
where: short stacking energy: -509.142
Base-Backbone interact. energy: -2.215
local terms energy: -508.177936
where:
bonds (distance) C4'-P energy: -87.282
bonds (distance) P-C4' energy: -86.720
flat angles C4'-P-C4' energy: -111.006
flat angles P-C4'-P energy: -75.974
tors. eta vs tors. theta energy: -147.195
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1656.973508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.973508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.642260 (E_RNA)
where:
Base-Base interactions energy: -1161.681
where: short stacking energy: -497.466
Base-Backbone interact. energy: -1.314
local terms energy: -495.646650
where:
bonds (distance) C4'-P energy: -91.189
bonds (distance) P-C4' energy: -90.915
flat angles C4'-P-C4' energy: -109.052
flat angles P-C4'-P energy: -64.311
tors. eta vs tors. theta energy: -140.179
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1593.536597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.536597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.941659 (E_RNA)
where:
Base-Base interactions energy: -1114.673
where: short stacking energy: -477.857
Base-Backbone interact. energy: -0.950
local terms energy: -479.318575
where:
bonds (distance) C4'-P energy: -84.310
bonds (distance) P-C4' energy: -92.857
flat angles C4'-P-C4' energy: -102.149
flat angles P-C4'-P energy: -72.965
tors. eta vs tors. theta energy: -127.037
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1538.509469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.509469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.320490 (E_RNA)
where:
Base-Base interactions energy: -1073.658
where: short stacking energy: -455.318
Base-Backbone interact. energy: -0.010
local terms energy: -466.653456
where:
bonds (distance) C4'-P energy: -80.375
bonds (distance) P-C4' energy: -92.660
flat angles C4'-P-C4' energy: -96.358
flat angles P-C4'-P energy: -62.648
tors. eta vs tors. theta energy: -134.612
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1458.089144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.089144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.482144 (E_RNA)
where:
Base-Base interactions energy: -1029.088
where: short stacking energy: -449.345
Base-Backbone interact. energy: -1.278
local terms energy: -430.116109
where:
bonds (distance) C4'-P energy: -75.973
bonds (distance) P-C4' energy: -90.453
flat angles C4'-P-C4' energy: -85.519
flat angles P-C4'-P energy: -52.939
tors. eta vs tors. theta energy: -125.232
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1433.340434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.340434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.567651 (E_RNA)
where:
Base-Base interactions energy: -996.493
where: short stacking energy: -424.250
Base-Backbone interact. energy: -0.587
local terms energy: -440.486911
where:
bonds (distance) C4'-P energy: -93.266
bonds (distance) P-C4' energy: -89.560
flat angles C4'-P-C4' energy: -88.720
flat angles P-C4'-P energy: -59.297
tors. eta vs tors. theta energy: -109.644
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -1408.384162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.384162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.817522 (E_RNA)
where:
Base-Base interactions energy: -984.522
where: short stacking energy: -404.239
Base-Backbone interact. energy: -1.712
local terms energy: -424.584205
where:
bonds (distance) C4'-P energy: -72.474
bonds (distance) P-C4' energy: -87.618
flat angles C4'-P-C4' energy: -84.138
flat angles P-C4'-P energy: -55.506
tors. eta vs tors. theta energy: -124.849
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -1332.680074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.680074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.629935 (E_RNA)
where:
Base-Base interactions energy: -962.949
where: short stacking energy: -398.990
Base-Backbone interact. energy: -4.310
local terms energy: -368.370861
where:
bonds (distance) C4'-P energy: -65.045
bonds (distance) P-C4' energy: -80.289
flat angles C4'-P-C4' energy: -75.754
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -97.763
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -1291.703494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.703494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.480916 (E_RNA)
where:
Base-Base interactions energy: -899.499
where: short stacking energy: -376.764
Base-Backbone interact. energy: 1.626
local terms energy: -397.608473
where:
bonds (distance) C4'-P energy: -76.761
bonds (distance) P-C4' energy: -64.652
flat angles C4'-P-C4' energy: -101.075
flat angles P-C4'-P energy: -46.263
tors. eta vs tors. theta energy: -108.858
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -1214.931544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.931544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.000784 (E_RNA)
where:
Base-Base interactions energy: -856.029
where: short stacking energy: -368.149
Base-Backbone interact. energy: 4.790
local terms energy: -372.761423
where:
bonds (distance) C4'-P energy: -73.441
bonds (distance) P-C4' energy: -64.816
flat angles C4'-P-C4' energy: -82.143
flat angles P-C4'-P energy: -51.234
tors. eta vs tors. theta energy: -101.127
Dist. restrs. and SS energy: 9.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1686.366598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.366598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.860965 (E_RNA)
where:
Base-Base interactions energy: -1168.080
where: short stacking energy: -499.178
Base-Backbone interact. energy: 0.247
local terms energy: -519.028594
where:
bonds (distance) C4'-P energy: -87.853
bonds (distance) P-C4' energy: -96.746
flat angles C4'-P-C4' energy: -115.597
flat angles P-C4'-P energy: -70.814
tors. eta vs tors. theta energy: -148.018
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1657.252160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.252160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.675207 (E_RNA)
where:
Base-Base interactions energy: -1156.293
where: short stacking energy: -499.616
Base-Backbone interact. energy: -0.041
local terms energy: -502.341510
where:
bonds (distance) C4'-P energy: -90.824
bonds (distance) P-C4' energy: -89.547
flat angles C4'-P-C4' energy: -102.564
flat angles P-C4'-P energy: -75.106
tors. eta vs tors. theta energy: -144.300
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1580.719585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.719585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.794274 (E_RNA)
where:
Base-Base interactions energy: -1101.852
where: short stacking energy: -481.279
Base-Backbone interact. energy: -0.965
local terms energy: -478.977798
where:
bonds (distance) C4'-P energy: -72.533
bonds (distance) P-C4' energy: -82.277
flat angles C4'-P-C4' energy: -116.442
flat angles P-C4'-P energy: -71.357
tors. eta vs tors. theta energy: -136.369
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1532.882946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.882946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.320672 (E_RNA)
where:
Base-Base interactions energy: -1072.860
where: short stacking energy: -450.497
Base-Backbone interact. energy: -0.361
local terms energy: -461.099394
where:
bonds (distance) C4'-P energy: -81.254
bonds (distance) P-C4' energy: -82.088
flat angles C4'-P-C4' energy: -106.802
flat angles P-C4'-P energy: -64.155
tors. eta vs tors. theta energy: -126.799
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1456.883693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.883693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.064325 (E_RNA)
where:
Base-Base interactions energy: -1006.027
where: short stacking energy: -429.206
Base-Backbone interact. energy: -0.380
local terms energy: -454.657382
where:
bonds (distance) C4'-P energy: -88.611
bonds (distance) P-C4' energy: -87.352
flat angles C4'-P-C4' energy: -99.298
flat angles P-C4'-P energy: -60.001
tors. eta vs tors. theta energy: -119.396
Dist. restrs. and SS energy: 4.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1439.274902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.274902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.054070 (E_RNA)
where:
Base-Base interactions energy: -995.664
where: short stacking energy: -433.001
Base-Backbone interact. energy: -1.169
local terms energy: -445.220996
where:
bonds (distance) C4'-P energy: -86.933
bonds (distance) P-C4' energy: -86.845
flat angles C4'-P-C4' energy: -101.548
flat angles P-C4'-P energy: -46.774
tors. eta vs tors. theta energy: -123.121
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1374.136257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.136257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.220507 (E_RNA)
where:
Base-Base interactions energy: -978.953
where: short stacking energy: -414.253
Base-Backbone interact. energy: 8.934
local terms energy: -406.201533
where:
bonds (distance) C4'-P energy: -75.314
bonds (distance) P-C4' energy: -80.040
flat angles C4'-P-C4' energy: -86.704
flat angles P-C4'-P energy: -48.407
tors. eta vs tors. theta energy: -115.736
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -1363.862191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.862191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.301051 (E_RNA)
where:
Base-Base interactions energy: -958.014
where: short stacking energy: -401.326
Base-Backbone interact. energy: -0.253
local terms energy: -407.034150
where:
bonds (distance) C4'-P energy: -80.174
bonds (distance) P-C4' energy: -64.530
flat angles C4'-P-C4' energy: -94.893
flat angles P-C4'-P energy: -56.805
tors. eta vs tors. theta energy: -110.632
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -1310.986678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.986678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.224504 (E_RNA)
where:
Base-Base interactions energy: -929.518
where: short stacking energy: -393.092
Base-Backbone interact. energy: -1.808
local terms energy: -381.898661
where:
bonds (distance) C4'-P energy: -64.756
bonds (distance) P-C4' energy: -72.485
flat angles C4'-P-C4' energy: -85.594
flat angles P-C4'-P energy: -52.544
tors. eta vs tors. theta energy: -106.519
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -1190.952849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.952849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.516759 (E_RNA)
where:
Base-Base interactions energy: -847.190
where: short stacking energy: -327.917
Base-Backbone interact. energy: -0.889
local terms energy: -345.437792
where:
bonds (distance) C4'-P energy: -69.890
bonds (distance) P-C4' energy: -71.364
flat angles C4'-P-C4' energy: -75.451
flat angles P-C4'-P energy: -41.664
tors. eta vs tors. theta energy: -87.069
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1704.897913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.897913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.008426 (E_RNA)
where:
Base-Base interactions energy: -1189.443
where: short stacking energy: -500.250
Base-Backbone interact. energy: -0.755
local terms energy: -516.810099
where:
bonds (distance) C4'-P energy: -92.640
bonds (distance) P-C4' energy: -98.904
flat angles C4'-P-C4' energy: -108.121
flat angles P-C4'-P energy: -72.742
tors. eta vs tors. theta energy: -144.403
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1663.422057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.422057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.766648 (E_RNA)
where:
Base-Base interactions energy: -1165.084
where: short stacking energy: -504.470
Base-Backbone interact. energy: 0.113
local terms energy: -499.795072
where:
bonds (distance) C4'-P energy: -84.980
bonds (distance) P-C4' energy: -89.600
flat angles C4'-P-C4' energy: -105.500
flat angles P-C4'-P energy: -71.887
tors. eta vs tors. theta energy: -147.828
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1558.519448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.519448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.689529 (E_RNA)
where:
Base-Base interactions energy: -1070.329
where: short stacking energy: -471.008
Base-Backbone interact. energy: -2.465
local terms energy: -486.895131
where:
bonds (distance) C4'-P energy: -85.886
bonds (distance) P-C4' energy: -87.564
flat angles C4'-P-C4' energy: -109.693
flat angles P-C4'-P energy: -63.235
tors. eta vs tors. theta energy: -140.517
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1526.708123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.708123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.800703 (E_RNA)
where:
Base-Base interactions energy: -1060.282
where: short stacking energy: -442.531
Base-Backbone interact. energy: 0.107
local terms energy: -468.626631
where:
bonds (distance) C4'-P energy: -86.096
bonds (distance) P-C4' energy: -86.766
flat angles C4'-P-C4' energy: -102.275
flat angles P-C4'-P energy: -60.042
tors. eta vs tors. theta energy: -133.447
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1469.385822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.385822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.977077 (E_RNA)
where:
Base-Base interactions energy: -1020.297
where: short stacking energy: -437.118
Base-Backbone interact. energy: -3.524
local terms energy: -447.156509
where:
bonds (distance) C4'-P energy: -84.806
bonds (distance) P-C4' energy: -82.228
flat angles C4'-P-C4' energy: -101.105
flat angles P-C4'-P energy: -51.599
tors. eta vs tors. theta energy: -127.418
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1418.853143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.853143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.621456 (E_RNA)
where:
Base-Base interactions energy: -1000.387
where: short stacking energy: -424.246
Base-Backbone interact. energy: 2.539
local terms energy: -422.774184
where:
bonds (distance) C4'-P energy: -84.356
bonds (distance) P-C4' energy: -73.899
flat angles C4'-P-C4' energy: -85.769
flat angles P-C4'-P energy: -61.136
tors. eta vs tors. theta energy: -117.614
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1348.402003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.402003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.702011 (E_RNA)
where:
Base-Base interactions energy: -946.081
where: short stacking energy: -405.751
Base-Backbone interact. energy: -1.581
local terms energy: -403.040284
where:
bonds (distance) C4'-P energy: -67.910
bonds (distance) P-C4' energy: -69.571
flat angles C4'-P-C4' energy: -91.470
flat angles P-C4'-P energy: -67.354
tors. eta vs tors. theta energy: -106.735
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -1289.781973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.082655 (E_RNA)
where:
Base-Base interactions energy: -909.412
where: short stacking energy: -385.750
Base-Backbone interact. energy: -1.049
local terms energy: -381.621649
where:
bonds (distance) C4'-P energy: -73.566
bonds (distance) P-C4' energy: -76.457
flat angles C4'-P-C4' energy: -78.321
flat angles P-C4'-P energy: -53.627
tors. eta vs tors. theta energy: -99.651
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -1287.616404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.616404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.782424 (E_RNA)
where:
Base-Base interactions energy: -882.637
where: short stacking energy: -363.435
Base-Backbone interact. energy: -1.459
local terms energy: -407.686574
where:
bonds (distance) C4'-P energy: -87.064
bonds (distance) P-C4' energy: -82.200
flat angles C4'-P-C4' energy: -77.933
flat angles P-C4'-P energy: -66.536
tors. eta vs tors. theta energy: -93.953
Dist. restrs. and SS energy: 4.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -1215.451358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.451358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.471837 (E_RNA)
where:
Base-Base interactions energy: -863.733
where: short stacking energy: -348.262
Base-Backbone interact. energy: -2.162
local terms energy: -357.577286
where:
bonds (distance) C4'-P energy: -67.232
bonds (distance) P-C4' energy: -70.092
flat angles C4'-P-C4' energy: -82.795
flat angles P-C4'-P energy: -51.596
tors. eta vs tors. theta energy: -85.862
Dist. restrs. and SS energy: 8.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1718.005008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.005008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.000869 (E_RNA)
where:
Base-Base interactions energy: -1220.918
where: short stacking energy: -500.346
Base-Backbone interact. energy: -3.516
local terms energy: -495.566529
where:
bonds (distance) C4'-P energy: -79.566
bonds (distance) P-C4' energy: -83.348
flat angles C4'-P-C4' energy: -111.949
flat angles P-C4'-P energy: -70.276
tors. eta vs tors. theta energy: -150.427
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1666.439308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.439308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.381091 (E_RNA)
where:
Base-Base interactions energy: -1161.362
where: short stacking energy: -505.494
Base-Backbone interact. energy: -1.099
local terms energy: -505.919687
where:
bonds (distance) C4'-P energy: -84.900
bonds (distance) P-C4' energy: -94.169
flat angles C4'-P-C4' energy: -103.576
flat angles P-C4'-P energy: -73.198
tors. eta vs tors. theta energy: -150.076
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1591.392794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.392794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.441601 (E_RNA)
where:
Base-Base interactions energy: -1112.785
where: short stacking energy: -460.513
Base-Backbone interact. energy: -1.381
local terms energy: -479.275305
where:
bonds (distance) C4'-P energy: -73.584
bonds (distance) P-C4' energy: -93.966
flat angles C4'-P-C4' energy: -106.665
flat angles P-C4'-P energy: -77.221
tors. eta vs tors. theta energy: -127.838
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1523.869091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.869091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.141533 (E_RNA)
where:
Base-Base interactions energy: -1079.414
where: short stacking energy: -454.902
Base-Backbone interact. energy: -1.298
local terms energy: -446.429217
where:
bonds (distance) C4'-P energy: -83.535
bonds (distance) P-C4' energy: -68.939
flat angles C4'-P-C4' energy: -104.789
flat angles P-C4'-P energy: -70.046
tors. eta vs tors. theta energy: -119.120
Dist. restrs. and SS energy: 3.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1467.116292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.116292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.625818 (E_RNA)
where:
Base-Base interactions energy: -1033.928
where: short stacking energy: -420.152
Base-Backbone interact. energy: -1.915
local terms energy: -432.782907
where:
bonds (distance) C4'-P energy: -68.639
bonds (distance) P-C4' energy: -94.432
flat angles C4'-P-C4' energy: -95.446
flat angles P-C4'-P energy: -67.975
tors. eta vs tors. theta energy: -106.291
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -1393.736489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.736489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.503539 (E_RNA)
where:
Base-Base interactions energy: -977.826
where: short stacking energy: -425.355
Base-Backbone interact. energy: -0.025
local terms energy: -417.652218
where:
bonds (distance) C4'-P energy: -63.475
bonds (distance) P-C4' energy: -84.249
flat angles C4'-P-C4' energy: -93.959
flat angles P-C4'-P energy: -60.308
tors. eta vs tors. theta energy: -115.661
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -1384.316093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.316093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.636327 (E_RNA)
where:
Base-Base interactions energy: -980.139
where: short stacking energy: -411.367
Base-Backbone interact. energy: -2.111
local terms energy: -404.386919
where:
bonds (distance) C4'-P energy: -63.179
bonds (distance) P-C4' energy: -76.069
flat angles C4'-P-C4' energy: -98.108
flat angles P-C4'-P energy: -52.918
tors. eta vs tors. theta energy: -114.113
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1301.522917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.522917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.505713 (E_RNA)
where:
Base-Base interactions energy: -921.919
where: short stacking energy: -356.955
Base-Backbone interact. energy: 0.157
local terms energy: -381.743966
where:
bonds (distance) C4'-P energy: -62.131
bonds (distance) P-C4' energy: -86.132
flat angles C4'-P-C4' energy: -87.577
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -99.980
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -1304.893325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.893325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.290334 (E_RNA)
where:
Base-Base interactions energy: -920.906
where: short stacking energy: -382.095
Base-Backbone interact. energy: -1.638
local terms energy: -385.746327
where:
bonds (distance) C4'-P energy: -66.072
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -89.700
flat angles P-C4'-P energy: -61.537
tors. eta vs tors. theta energy: -105.493
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -1165.843216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.843216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.823230 (E_RNA)
where:
Base-Base interactions energy: -834.160
where: short stacking energy: -341.360
Base-Backbone interact. energy: -1.309
local terms energy: -336.354041
where:
bonds (distance) C4'-P energy: -68.549
bonds (distance) P-C4' energy: -64.491
flat angles C4'-P-C4' energy: -72.198
flat angles P-C4'-P energy: -39.545
tors. eta vs tors. theta energy: -91.570
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1714.670020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.670020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1716.760848 (E_RNA)
where:
Base-Base interactions energy: -1211.826
where: short stacking energy: -492.960
Base-Backbone interact. energy: -2.568
local terms energy: -502.366683
where:
bonds (distance) C4'-P energy: -91.685
bonds (distance) P-C4' energy: -86.716
flat angles C4'-P-C4' energy: -109.371
flat angles P-C4'-P energy: -58.696
tors. eta vs tors. theta energy: -155.899
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1626.578782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.578782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.900407 (E_RNA)
where:
Base-Base interactions energy: -1133.970
where: short stacking energy: -499.148
Base-Backbone interact. energy: -3.980
local terms energy: -490.951298
where:
bonds (distance) C4'-P energy: -85.954
bonds (distance) P-C4' energy: -82.625
flat angles C4'-P-C4' energy: -109.010
flat angles P-C4'-P energy: -71.448
tors. eta vs tors. theta energy: -141.914
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1600.124107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.124107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.123745 (E_RNA)
where:
Base-Base interactions energy: -1133.796
where: short stacking energy: -468.443
Base-Backbone interact. energy: -3.350
local terms energy: -463.977885
where:
bonds (distance) C4'-P energy: -80.486
bonds (distance) P-C4' energy: -76.304
flat angles C4'-P-C4' energy: -101.925
flat angles P-C4'-P energy: -70.183
tors. eta vs tors. theta energy: -135.081
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1522.869051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.869051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.394679 (E_RNA)
where:
Base-Base interactions energy: -1044.790
where: short stacking energy: -445.413
Base-Backbone interact. energy: 1.242
local terms energy: -480.846741
where:
bonds (distance) C4'-P energy: -84.653
bonds (distance) P-C4' energy: -91.584
flat angles C4'-P-C4' energy: -100.768
flat angles P-C4'-P energy: -76.061
tors. eta vs tors. theta energy: -127.781
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1475.111648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.111648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.592341 (E_RNA)
where:
Base-Base interactions energy: -1035.366
where: short stacking energy: -434.403
Base-Backbone interact. energy: -1.689
local terms energy: -439.537628
where:
bonds (distance) C4'-P energy: -83.549
bonds (distance) P-C4' energy: -84.401
flat angles C4'-P-C4' energy: -97.711
flat angles P-C4'-P energy: -61.211
tors. eta vs tors. theta energy: -112.665
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1370.517553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.517553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.838918 (E_RNA)
where:
Base-Base interactions energy: -956.228
where: short stacking energy: -388.154
Base-Backbone interact. energy: -0.967
local terms energy: -415.643962
where:
bonds (distance) C4'-P energy: -86.500
bonds (distance) P-C4' energy: -77.919
flat angles C4'-P-C4' energy: -93.266
flat angles P-C4'-P energy: -54.041
tors. eta vs tors. theta energy: -103.919
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -1364.243811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.243811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.027399 (E_RNA)
where:
Base-Base interactions energy: -951.740
where: short stacking energy: -393.600
Base-Backbone interact. energy: -2.202
local terms energy: -413.085496
where:
bonds (distance) C4'-P energy: -74.805
bonds (distance) P-C4' energy: -83.373
flat angles C4'-P-C4' energy: -93.837
flat angles P-C4'-P energy: -56.488
tors. eta vs tors. theta energy: -104.583
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -1305.332125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.332125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.727086 (E_RNA)
where:
Base-Base interactions energy: -921.269
where: short stacking energy: -392.552
Base-Backbone interact. energy: 0.800
local terms energy: -386.258527
where:
bonds (distance) C4'-P energy: -81.959
bonds (distance) P-C4' energy: -80.407
flat angles C4'-P-C4' energy: -69.509
flat angles P-C4'-P energy: -52.963
tors. eta vs tors. theta energy: -101.421
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -1268.282726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.282726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.624041 (E_RNA)
where:
Base-Base interactions energy: -896.749
where: short stacking energy: -371.250
Base-Backbone interact. energy: -1.948
local terms energy: -371.926507
where:
bonds (distance) C4'-P energy: -64.806
bonds (distance) P-C4' energy: -76.380
flat angles C4'-P-C4' energy: -79.378
flat angles P-C4'-P energy: -40.547
tors. eta vs tors. theta energy: -110.815
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -1174.097146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.097146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.518507 (E_RNA)
where:
Base-Base interactions energy: -831.376
where: short stacking energy: -333.803
Base-Backbone interact. energy: 1.164
local terms energy: -350.305903
where:
bonds (distance) C4'-P energy: -75.574
bonds (distance) P-C4' energy: -71.196
flat angles C4'-P-C4' energy: -71.217
flat angles P-C4'-P energy: -55.493
tors. eta vs tors. theta energy: -76.826
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1704.002347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.002347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.055566 (E_RNA)
where:
Base-Base interactions energy: -1220.002
where: short stacking energy: -497.755
Base-Backbone interact. energy: -1.766
local terms energy: -484.287515
where:
bonds (distance) C4'-P energy: -70.244
bonds (distance) P-C4' energy: -89.451
flat angles C4'-P-C4' energy: -102.303
flat angles P-C4'-P energy: -75.051
tors. eta vs tors. theta energy: -147.239
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1652.015772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.015772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.889687 (E_RNA)
where:
Base-Base interactions energy: -1153.494
where: short stacking energy: -501.476
Base-Backbone interact. energy: -3.950
local terms energy: -496.446462
where:
bonds (distance) C4'-P energy: -85.538
bonds (distance) P-C4' energy: -89.529
flat angles C4'-P-C4' energy: -106.005
flat angles P-C4'-P energy: -72.478
tors. eta vs tors. theta energy: -142.897
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1592.851708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.851708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.531063 (E_RNA)
where:
Base-Base interactions energy: -1122.603
where: short stacking energy: -478.542
Base-Backbone interact. energy: -0.439
local terms energy: -471.489105
where:
bonds (distance) C4'-P energy: -76.234
bonds (distance) P-C4' energy: -93.607
flat angles C4'-P-C4' energy: -97.526
flat angles P-C4'-P energy: -64.162
tors. eta vs tors. theta energy: -139.960
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1528.918830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.350111 (E_RNA)
where:
Base-Base interactions energy: -1072.061
where: short stacking energy: -461.032
Base-Backbone interact. energy: -0.001
local terms energy: -459.288159
where:
bonds (distance) C4'-P energy: -76.613
bonds (distance) P-C4' energy: -87.824
flat angles C4'-P-C4' energy: -89.889
flat angles P-C4'-P energy: -68.096
tors. eta vs tors. theta energy: -136.867
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1495.483131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.561378 (E_RNA)
where:
Base-Base interactions energy: -1040.605
where: short stacking energy: -444.407
Base-Backbone interact. energy: -2.179
local terms energy: -457.777284
where:
bonds (distance) C4'-P energy: -75.121
bonds (distance) P-C4' energy: -83.987
flat angles C4'-P-C4' energy: -101.653
flat angles P-C4'-P energy: -73.354
tors. eta vs tors. theta energy: -123.663
Dist. restrs. and SS energy: 5.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1399.718569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.718569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.243744 (E_RNA)
where:
Base-Base interactions energy: -994.209
where: short stacking energy: -425.828
Base-Backbone interact. energy: -1.622
local terms energy: -407.412706
where:
bonds (distance) C4'-P energy: -62.374
bonds (distance) P-C4' energy: -72.060
flat angles C4'-P-C4' energy: -91.929
flat angles P-C4'-P energy: -72.033
tors. eta vs tors. theta energy: -109.017
Dist. restrs. and SS energy: 3.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -1380.672547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.672547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.178673 (E_RNA)
where:
Base-Base interactions energy: -965.709
where: short stacking energy: -413.109
Base-Backbone interact. energy: -1.956
local terms energy: -415.514227
where:
bonds (distance) C4'-P energy: -74.058
bonds (distance) P-C4' energy: -64.111
flat angles C4'-P-C4' energy: -97.428
flat angles P-C4'-P energy: -61.394
tors. eta vs tors. theta energy: -118.524
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -1327.502425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.502425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.399980 (E_RNA)
where:
Base-Base interactions energy: -944.412
where: short stacking energy: -379.039
Base-Backbone interact. energy: -0.910
local terms energy: -385.077827
where:
bonds (distance) C4'-P energy: -56.418
bonds (distance) P-C4' energy: -81.814
flat angles C4'-P-C4' energy: -95.267
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -94.536
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -1263.321672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.321672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.691485 (E_RNA)
where:
Base-Base interactions energy: -922.478
where: short stacking energy: -394.561
Base-Backbone interact. energy: -1.374
local terms energy: -344.839123
where:
bonds (distance) C4'-P energy: -59.383
bonds (distance) P-C4' energy: -73.217
flat angles C4'-P-C4' energy: -69.139
flat angles P-C4'-P energy: -48.536
tors. eta vs tors. theta energy: -94.564
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -1170.014489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.014489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.977081 (E_RNA)
where:
Base-Base interactions energy: -833.152
where: short stacking energy: -353.220
Base-Backbone interact. energy: -0.945
local terms energy: -340.879300
where:
bonds (distance) C4'-P energy: -57.124
bonds (distance) P-C4' energy: -77.949
flat angles C4'-P-C4' energy: -77.453
flat angles P-C4'-P energy: -41.423
tors. eta vs tors. theta energy: -86.930
Dist. restrs. and SS energy: 4.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1696.584958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.584958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.590510 (E_RNA)
where:
Base-Base interactions energy: -1197.333
where: short stacking energy: -503.249
Base-Backbone interact. energy: -0.713
local terms energy: -506.545326
where:
bonds (distance) C4'-P energy: -83.076
bonds (distance) P-C4' energy: -94.406
flat angles C4'-P-C4' energy: -106.166
flat angles P-C4'-P energy: -74.586
tors. eta vs tors. theta energy: -148.311
Dist. restrs. and SS energy: 8.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1638.744472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.744472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.467422 (E_RNA)
where:
Base-Base interactions energy: -1139.914
where: short stacking energy: -505.666
Base-Backbone interact. energy: -1.904
local terms energy: -498.649353
where:
bonds (distance) C4'-P energy: -78.354
bonds (distance) P-C4' energy: -94.539
flat angles C4'-P-C4' energy: -110.182
flat angles P-C4'-P energy: -66.425
tors. eta vs tors. theta energy: -149.150
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1604.494640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.494640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.145540 (E_RNA)
where:
Base-Base interactions energy: -1125.297
where: short stacking energy: -470.776
Base-Backbone interact. energy: -1.489
local terms energy: -479.359766
where:
bonds (distance) C4'-P energy: -89.514
bonds (distance) P-C4' energy: -84.799
flat angles C4'-P-C4' energy: -104.661
flat angles P-C4'-P energy: -66.128
tors. eta vs tors. theta energy: -134.258
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1524.853081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.853081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.081339 (E_RNA)
where:
Base-Base interactions energy: -1064.567
where: short stacking energy: -432.457
Base-Backbone interact. energy: 0.305
local terms energy: -462.819628
where:
bonds (distance) C4'-P energy: -84.169
bonds (distance) P-C4' energy: -95.362
flat angles C4'-P-C4' energy: -96.642
flat angles P-C4'-P energy: -55.206
tors. eta vs tors. theta energy: -131.441
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1511.400413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.400413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.492150 (E_RNA)
where:
Base-Base interactions energy: -1063.575
where: short stacking energy: -455.580
Base-Backbone interact. energy: -1.586
local terms energy: -449.331270
where:
bonds (distance) C4'-P energy: -87.812
bonds (distance) P-C4' energy: -72.199
flat angles C4'-P-C4' energy: -93.820
flat angles P-C4'-P energy: -72.032
tors. eta vs tors. theta energy: -123.468
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -1410.640786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.430985 (E_RNA)
where:
Base-Base interactions energy: -991.382
where: short stacking energy: -409.624
Base-Backbone interact. energy: 0.706
local terms energy: -420.755341
where:
bonds (distance) C4'-P energy: -77.634
bonds (distance) P-C4' energy: -86.561
flat angles C4'-P-C4' energy: -89.053
flat angles P-C4'-P energy: -62.950
tors. eta vs tors. theta energy: -104.557
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -1345.373358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.373358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.175460 (E_RNA)
where:
Base-Base interactions energy: -943.517
where: short stacking energy: -400.617
Base-Backbone interact. energy: 1.672
local terms energy: -405.331099
where:
bonds (distance) C4'-P energy: -69.897
bonds (distance) P-C4' energy: -81.498
flat angles C4'-P-C4' energy: -95.822
flat angles P-C4'-P energy: -59.824
tors. eta vs tors. theta energy: -98.291
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -1317.583986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.583986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.200201 (E_RNA)
where:
Base-Base interactions energy: -920.294
where: short stacking energy: -380.542
Base-Backbone interact. energy: -2.452
local terms energy: -397.453803
where:
bonds (distance) C4'-P energy: -80.398
bonds (distance) P-C4' energy: -71.809
flat angles C4'-P-C4' energy: -80.372
flat angles P-C4'-P energy: -58.717
tors. eta vs tors. theta energy: -106.158
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -1267.921489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.921489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.460802 (E_RNA)
where:
Base-Base interactions energy: -911.990
where: short stacking energy: -359.772
Base-Backbone interact. energy: 0.081
local terms energy: -359.552061
where:
bonds (distance) C4'-P energy: -64.659
bonds (distance) P-C4' energy: -72.359
flat angles C4'-P-C4' energy: -79.408
flat angles P-C4'-P energy: -46.135
tors. eta vs tors. theta energy: -96.992
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -1192.813120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.813120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.930515 (E_RNA)
where:
Base-Base interactions energy: -852.421
where: short stacking energy: -335.607
Base-Backbone interact. energy: -1.026
local terms energy: -342.483729
where:
bonds (distance) C4'-P energy: -61.804
bonds (distance) P-C4' energy: -75.233
flat angles C4'-P-C4' energy: -80.997
flat angles P-C4'-P energy: -42.817
tors. eta vs tors. theta energy: -81.632
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1691.028208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.028208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.101891 (E_RNA)
where:
Base-Base interactions energy: -1192.108
where: short stacking energy: -497.990
Base-Backbone interact. energy: -1.329
local terms energy: -499.664091
where:
bonds (distance) C4'-P energy: -88.133
bonds (distance) P-C4' energy: -88.265
flat angles C4'-P-C4' energy: -109.938
flat angles P-C4'-P energy: -67.961
tors. eta vs tors. theta energy: -145.366
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1624.990247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.990247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.265279 (E_RNA)
where:
Base-Base interactions energy: -1125.165
where: short stacking energy: -496.216
Base-Backbone interact. energy: -0.988
local terms energy: -500.111829
where:
bonds (distance) C4'-P energy: -83.489
bonds (distance) P-C4' energy: -92.020
flat angles C4'-P-C4' energy: -111.965
flat angles P-C4'-P energy: -66.538
tors. eta vs tors. theta energy: -146.100
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1595.412836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.890486 (E_RNA)
where:
Base-Base interactions energy: -1092.669
where: short stacking energy: -476.991
Base-Backbone interact. energy: -0.805
local terms energy: -503.416464
where:
bonds (distance) C4'-P energy: -94.466
bonds (distance) P-C4' energy: -85.778
flat angles C4'-P-C4' energy: -104.619
flat angles P-C4'-P energy: -75.370
tors. eta vs tors. theta energy: -143.183
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1527.817551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.817551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.613337 (E_RNA)
where:
Base-Base interactions energy: -1063.218
where: short stacking energy: -455.913
Base-Backbone interact. energy: -0.792
local terms energy: -466.602657
where:
bonds (distance) C4'-P energy: -90.008
bonds (distance) P-C4' energy: -91.939
flat angles C4'-P-C4' energy: -106.183
flat angles P-C4'-P energy: -55.185
tors. eta vs tors. theta energy: -123.289
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1464.580822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.580822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.556967 (E_RNA)
where:
Base-Base interactions energy: -1022.803
where: short stacking energy: -439.255
Base-Backbone interact. energy: -0.692
local terms energy: -443.062522
where:
bonds (distance) C4'-P energy: -86.460
bonds (distance) P-C4' energy: -94.516
flat angles C4'-P-C4' energy: -89.462
flat angles P-C4'-P energy: -56.814
tors. eta vs tors. theta energy: -115.810
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1387.911645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.911645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.922456 (E_RNA)
where:
Base-Base interactions energy: -991.927
where: short stacking energy: -398.370
Base-Backbone interact. energy: -1.592
local terms energy: -401.403753
where:
bonds (distance) C4'-P energy: -62.606
bonds (distance) P-C4' energy: -72.492
flat angles C4'-P-C4' energy: -96.698
flat angles P-C4'-P energy: -56.390
tors. eta vs tors. theta energy: -113.217
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -1381.590812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.808923 (E_RNA)
where:
Base-Base interactions energy: -968.262
where: short stacking energy: -407.455
Base-Backbone interact. energy: -1.688
local terms energy: -412.858611
where:
bonds (distance) C4'-P energy: -69.198
bonds (distance) P-C4' energy: -79.206
flat angles C4'-P-C4' energy: -93.601
flat angles P-C4'-P energy: -59.058
tors. eta vs tors. theta energy: -111.795
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -1323.276208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.276208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.696677 (E_RNA)
where:
Base-Base interactions energy: -919.821
where: short stacking energy: -395.510
Base-Backbone interact. energy: 0.410
local terms energy: -406.285650
where:
bonds (distance) C4'-P energy: -84.413
bonds (distance) P-C4' energy: -75.468
flat angles C4'-P-C4' energy: -87.219
flat angles P-C4'-P energy: -49.353
tors. eta vs tors. theta energy: -109.834
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -1290.846859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.846859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.789877 (E_RNA)
where:
Base-Base interactions energy: -887.544
where: short stacking energy: -366.082
Base-Backbone interact. energy: -3.839
local terms energy: -401.407049
where:
bonds (distance) C4'-P energy: -76.504
bonds (distance) P-C4' energy: -76.578
flat angles C4'-P-C4' energy: -82.704
flat angles P-C4'-P energy: -55.882
tors. eta vs tors. theta energy: -109.739
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -1204.654572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.654572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.224485 (E_RNA)
where:
Base-Base interactions energy: -869.478
where: short stacking energy: -375.112
Base-Backbone interact. energy: -0.924
local terms energy: -340.822008
where:
bonds (distance) C4'-P energy: -69.317
bonds (distance) P-C4' energy: -56.727
flat angles C4'-P-C4' energy: -77.577
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -97.372
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1679.979320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.979320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.023222 (E_RNA)
where:
Base-Base interactions energy: -1179.324
where: short stacking energy: -503.192
Base-Backbone interact. energy: 1.333
local terms energy: -504.032460
where:
bonds (distance) C4'-P energy: -90.285
bonds (distance) P-C4' energy: -88.217
flat angles C4'-P-C4' energy: -111.184
flat angles P-C4'-P energy: -71.919
tors. eta vs tors. theta energy: -142.427
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1638.826457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.826457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.481900 (E_RNA)
where:
Base-Base interactions energy: -1143.013
where: short stacking energy: -505.296
Base-Backbone interact. energy: -0.361
local terms energy: -499.107755
where:
bonds (distance) C4'-P energy: -87.587
bonds (distance) P-C4' energy: -91.829
flat angles C4'-P-C4' energy: -104.006
flat angles P-C4'-P energy: -71.654
tors. eta vs tors. theta energy: -144.032
Dist. restrs. and SS energy: 3.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1603.679231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.679231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.970812 (E_RNA)
where:
Base-Base interactions energy: -1148.184
where: short stacking energy: -464.269
Base-Backbone interact. energy: -1.092
local terms energy: -457.694942
where:
bonds (distance) C4'-P energy: -72.710
bonds (distance) P-C4' energy: -81.932
flat angles C4'-P-C4' energy: -93.581
flat angles P-C4'-P energy: -70.867
tors. eta vs tors. theta energy: -138.604
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1566.344897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.344897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.518618 (E_RNA)
where:
Base-Base interactions energy: -1098.308
where: short stacking energy: -460.162
Base-Backbone interact. energy: -2.692
local terms energy: -467.518388
where:
bonds (distance) C4'-P energy: -84.529
bonds (distance) P-C4' energy: -87.034
flat angles C4'-P-C4' energy: -111.374
flat angles P-C4'-P energy: -58.709
tors. eta vs tors. theta energy: -125.872
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1475.672556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.672556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.513512 (E_RNA)
where:
Base-Base interactions energy: -1035.730
where: short stacking energy: -458.877
Base-Backbone interact. energy: -1.754
local terms energy: -440.029862
where:
bonds (distance) C4'-P energy: -71.752
bonds (distance) P-C4' energy: -78.569
flat angles C4'-P-C4' energy: -93.938
flat angles P-C4'-P energy: -63.676
tors. eta vs tors. theta energy: -132.095
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1370.696732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.696732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.972741 (E_RNA)
where:
Base-Base interactions energy: -956.290
where: short stacking energy: -405.647
Base-Backbone interact. energy: -2.036
local terms energy: -415.647357
where:
bonds (distance) C4'-P energy: -84.031
bonds (distance) P-C4' energy: -67.643
flat angles C4'-P-C4' energy: -93.908
flat angles P-C4'-P energy: -50.992
tors. eta vs tors. theta energy: -119.073
Dist. restrs. and SS energy: 3.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -1340.482137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.482137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.904459 (E_RNA)
where:
Base-Base interactions energy: -917.562
where: short stacking energy: -388.812
Base-Backbone interact. energy: -0.479
local terms energy: -423.863319
where:
bonds (distance) C4'-P energy: -74.247
bonds (distance) P-C4' energy: -76.287
flat angles C4'-P-C4' energy: -100.212
flat angles P-C4'-P energy: -59.819
tors. eta vs tors. theta energy: -113.298
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -1304.682550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.682550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.744991 (E_RNA)
where:
Base-Base interactions energy: -906.280
where: short stacking energy: -386.244
Base-Backbone interact. energy: -0.226
local terms energy: -400.239021
where:
bonds (distance) C4'-P energy: -73.277
bonds (distance) P-C4' energy: -82.330
flat angles C4'-P-C4' energy: -90.064
flat angles P-C4'-P energy: -52.419
tors. eta vs tors. theta energy: -102.150
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -1266.369390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.369390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.581979 (E_RNA)
where:
Base-Base interactions energy: -885.329
where: short stacking energy: -364.995
Base-Backbone interact. energy: -1.152
local terms energy: -382.101391
where:
bonds (distance) C4'-P energy: -70.814
bonds (distance) P-C4' energy: -82.724
flat angles C4'-P-C4' energy: -76.306
flat angles P-C4'-P energy: -54.585
tors. eta vs tors. theta energy: -97.672
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -1250.404586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.404586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.456476 (E_RNA)
where:
Base-Base interactions energy: -866.679
where: short stacking energy: -355.431
Base-Backbone interact. energy: 1.024
local terms energy: -392.801509
where:
bonds (distance) C4'-P energy: -79.864
bonds (distance) P-C4' energy: -86.561
flat angles C4'-P-C4' energy: -77.643
flat angles P-C4'-P energy: -47.026
tors. eta vs tors. theta energy: -101.707
Dist. restrs. and SS energy: 8.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1707.758301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.758301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.513338 (E_RNA)
where:
Base-Base interactions energy: -1209.428
where: short stacking energy: -514.910
Base-Backbone interact. energy: -1.145
local terms energy: -498.939817
where:
bonds (distance) C4'-P energy: -92.229
bonds (distance) P-C4' energy: -88.026
flat angles C4'-P-C4' energy: -106.211
flat angles P-C4'-P energy: -66.835
tors. eta vs tors. theta energy: -145.639
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1634.955656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.955656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.627463 (E_RNA)
where:
Base-Base interactions energy: -1143.446
where: short stacking energy: -472.741
Base-Backbone interact. energy: -1.235
local terms energy: -491.946400
where:
bonds (distance) C4'-P energy: -83.595
bonds (distance) P-C4' energy: -97.968
flat angles C4'-P-C4' energy: -100.479
flat angles P-C4'-P energy: -76.923
tors. eta vs tors. theta energy: -132.981
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1589.787878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.787878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.694603 (E_RNA)
where:
Base-Base interactions energy: -1118.291
where: short stacking energy: -483.142
Base-Backbone interact. energy: -1.260
local terms energy: -473.143563
where:
bonds (distance) C4'-P energy: -86.012
bonds (distance) P-C4' energy: -78.093
flat angles C4'-P-C4' energy: -103.403
flat angles P-C4'-P energy: -71.426
tors. eta vs tors. theta energy: -134.209
Dist. restrs. and SS energy: 2.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1525.477867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.477867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.616089 (E_RNA)
where:
Base-Base interactions energy: -1070.882
where: short stacking energy: -458.616
Base-Backbone interact. energy: -3.272
local terms energy: -454.462344
where:
bonds (distance) C4'-P energy: -79.718
bonds (distance) P-C4' energy: -80.225
flat angles C4'-P-C4' energy: -99.941
flat angles P-C4'-P energy: -58.742
tors. eta vs tors. theta energy: -135.836
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1477.185306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.185306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.643916 (E_RNA)
where:
Base-Base interactions energy: -1031.734
where: short stacking energy: -447.935
Base-Backbone interact. energy: -3.150
local terms energy: -443.759839
where:
bonds (distance) C4'-P energy: -74.964
bonds (distance) P-C4' energy: -82.768
flat angles C4'-P-C4' energy: -102.972
flat angles P-C4'-P energy: -62.413
tors. eta vs tors. theta energy: -120.643
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1386.515657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.515657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.761315 (E_RNA)
where:
Base-Base interactions energy: -961.483
where: short stacking energy: -419.741
Base-Backbone interact. energy: -1.054
local terms energy: -425.224529
where:
bonds (distance) C4'-P energy: -84.032
bonds (distance) P-C4' energy: -88.606
flat angles C4'-P-C4' energy: -98.274
flat angles P-C4'-P energy: -52.718
tors. eta vs tors. theta energy: -101.594
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1402.684122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.684122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.503848 (E_RNA)
where:
Base-Base interactions energy: -986.960
where: short stacking energy: -437.469
Base-Backbone interact. energy: 3.667
local terms energy: -421.210776
where:
bonds (distance) C4'-P energy: -67.989
bonds (distance) P-C4' energy: -86.775
flat angles C4'-P-C4' energy: -95.627
flat angles P-C4'-P energy: -58.391
tors. eta vs tors. theta energy: -112.429
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -1317.363352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.363352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.745894 (E_RNA)
where:
Base-Base interactions energy: -942.849
where: short stacking energy: -369.641
Base-Backbone interact. energy: -2.881
local terms energy: -374.016368
where:
bonds (distance) C4'-P energy: -75.124
bonds (distance) P-C4' energy: -82.830
flat angles C4'-P-C4' energy: -74.234
flat angles P-C4'-P energy: -52.120
tors. eta vs tors. theta energy: -89.709
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -1283.306032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.306032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.259667 (E_RNA)
where:
Base-Base interactions energy: -905.749
where: short stacking energy: -383.021
Base-Backbone interact. energy: 0.748
local terms energy: -382.258771
where:
bonds (distance) C4'-P energy: -72.838
bonds (distance) P-C4' energy: -75.499
flat angles C4'-P-C4' energy: -74.271
flat angles P-C4'-P energy: -56.790
tors. eta vs tors. theta energy: -102.860
Dist. restrs. and SS energy: 3.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -1218.384756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.384756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.967213 (E_RNA)
where:
Base-Base interactions energy: -852.743
where: short stacking energy: -352.352
Base-Backbone interact. energy: 0.047
local terms energy: -373.271449
where:
bonds (distance) C4'-P energy: -71.941
bonds (distance) P-C4' energy: -81.134
flat angles C4'-P-C4' energy: -81.000
flat angles P-C4'-P energy: -48.074
tors. eta vs tors. theta energy: -91.123
Dist. restrs. and SS energy: 7.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1712.237228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.237228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.590199 (E_RNA)
where:
Base-Base interactions energy: -1199.945
where: short stacking energy: -491.056
Base-Backbone interact. energy: -1.335
local terms energy: -512.309394
where:
bonds (distance) C4'-P energy: -94.264
bonds (distance) P-C4' energy: -103.671
flat angles C4'-P-C4' energy: -101.648
flat angles P-C4'-P energy: -62.970
tors. eta vs tors. theta energy: -149.757
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1630.474127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.474127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.475260 (E_RNA)
where:
Base-Base interactions energy: -1145.787
where: short stacking energy: -496.498
Base-Backbone interact. energy: 2.138
local terms energy: -488.825687
where:
bonds (distance) C4'-P energy: -83.643
bonds (distance) P-C4' energy: -92.898
flat angles C4'-P-C4' energy: -97.980
flat angles P-C4'-P energy: -71.516
tors. eta vs tors. theta energy: -142.789
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1554.475000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.475000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.541285 (E_RNA)
where:
Base-Base interactions energy: -1098.422
where: short stacking energy: -492.820
Base-Backbone interact. energy: -1.225
local terms energy: -456.893913
where:
bonds (distance) C4'-P energy: -88.310
bonds (distance) P-C4' energy: -74.263
flat angles C4'-P-C4' energy: -101.112
flat angles P-C4'-P energy: -59.902
tors. eta vs tors. theta energy: -133.305
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1569.939476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.939476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.491584 (E_RNA)
where:
Base-Base interactions energy: -1105.174
where: short stacking energy: -463.756
Base-Backbone interact. energy: -2.409
local terms energy: -464.908988
where:
bonds (distance) C4'-P energy: -75.355
bonds (distance) P-C4' energy: -87.426
flat angles C4'-P-C4' energy: -101.779
flat angles P-C4'-P energy: -67.022
tors. eta vs tors. theta energy: -133.327
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1437.695015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.695015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.275699 (E_RNA)
where:
Base-Base interactions energy: -994.520
where: short stacking energy: -434.786
Base-Backbone interact. energy: -0.988
local terms energy: -444.767463
where:
bonds (distance) C4'-P energy: -79.610
bonds (distance) P-C4' energy: -83.158
flat angles C4'-P-C4' energy: -98.838
flat angles P-C4'-P energy: -62.627
tors. eta vs tors. theta energy: -120.534
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1378.908614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.908614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.417473 (E_RNA)
where:
Base-Base interactions energy: -960.636
where: short stacking energy: -407.683
Base-Backbone interact. energy: -0.948
local terms energy: -418.833701
where:
bonds (distance) C4'-P energy: -74.130
bonds (distance) P-C4' energy: -79.441
flat angles C4'-P-C4' energy: -90.715
flat angles P-C4'-P energy: -66.699
tors. eta vs tors. theta energy: -107.849
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -1429.135682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.761979 (E_RNA)
where:
Base-Base interactions energy: -992.193
where: short stacking energy: -418.940
Base-Backbone interact. energy: 0.426
local terms energy: -439.994936
where:
bonds (distance) C4'-P energy: -81.544
bonds (distance) P-C4' energy: -92.445
flat angles C4'-P-C4' energy: -86.631
flat angles P-C4'-P energy: -61.537
tors. eta vs tors. theta energy: -117.838
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -1344.983437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.983437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.349043 (E_RNA)
where:
Base-Base interactions energy: -949.733
where: short stacking energy: -379.617
Base-Backbone interact. energy: -1.016
local terms energy: -397.600889
where:
bonds (distance) C4'-P energy: -83.794
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -87.194
flat angles P-C4'-P energy: -65.537
tors. eta vs tors. theta energy: -98.270
Dist. restrs. and SS energy: 3.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -1287.060868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.060868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.641684 (E_RNA)
where:
Base-Base interactions energy: -892.016
where: short stacking energy: -363.493
Base-Backbone interact. energy: -2.792
local terms energy: -394.833116
where:
bonds (distance) C4'-P energy: -76.921
bonds (distance) P-C4' energy: -70.559
flat angles C4'-P-C4' energy: -91.060
flat angles P-C4'-P energy: -56.455
tors. eta vs tors. theta energy: -99.839
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -1194.550821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.550821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.697851 (E_RNA)
where:
Base-Base interactions energy: -848.991
where: short stacking energy: -363.509
Base-Backbone interact. energy: 0.020
local terms energy: -351.726803
where:
bonds (distance) C4'-P energy: -77.808
bonds (distance) P-C4' energy: -74.215
flat angles C4'-P-C4' energy: -65.776
flat angles P-C4'-P energy: -41.934
tors. eta vs tors. theta energy: -91.994
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1707.087524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.087524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.188067 (E_RNA)
where:
Base-Base interactions energy: -1201.772
where: short stacking energy: -505.259
Base-Backbone interact. energy: -3.412
local terms energy: -504.004223
where:
bonds (distance) C4'-P energy: -92.014
bonds (distance) P-C4' energy: -95.931
flat angles C4'-P-C4' energy: -95.817
flat angles P-C4'-P energy: -72.544
tors. eta vs tors. theta energy: -147.699
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1630.828757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.828757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.539729 (E_RNA)
where:
Base-Base interactions energy: -1131.298
where: short stacking energy: -482.001
Base-Backbone interact. energy: -1.341
local terms energy: -499.900350
where:
bonds (distance) C4'-P energy: -97.528
bonds (distance) P-C4' energy: -86.426
flat angles C4'-P-C4' energy: -101.345
flat angles P-C4'-P energy: -77.595
tors. eta vs tors. theta energy: -137.007
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1634.163412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.163412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.696392 (E_RNA)
where:
Base-Base interactions energy: -1150.670
where: short stacking energy: -473.471
Base-Backbone interact. energy: -1.084
local terms energy: -483.942633
where:
bonds (distance) C4'-P energy: -89.772
bonds (distance) P-C4' energy: -93.640
flat angles C4'-P-C4' energy: -91.524
flat angles P-C4'-P energy: -73.212
tors. eta vs tors. theta energy: -135.795
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1514.009050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.009050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.842307 (E_RNA)
where:
Base-Base interactions energy: -1032.020
where: short stacking energy: -463.840
Base-Backbone interact. energy: -1.165
local terms energy: -482.656809
where:
bonds (distance) C4'-P energy: -86.115
bonds (distance) P-C4' energy: -81.581
flat angles C4'-P-C4' energy: -111.920
flat angles P-C4'-P energy: -69.115
tors. eta vs tors. theta energy: -133.926
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1544.994047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.994047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.560970 (E_RNA)
where:
Base-Base interactions energy: -1084.613
where: short stacking energy: -474.033
Base-Backbone interact. energy: -2.220
local terms energy: -462.727366
where:
bonds (distance) C4'-P energy: -87.544
bonds (distance) P-C4' energy: -77.199
flat angles C4'-P-C4' energy: -93.725
flat angles P-C4'-P energy: -64.399
tors. eta vs tors. theta energy: -139.860
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1424.147115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.147115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.751703 (E_RNA)
where:
Base-Base interactions energy: -977.917
where: short stacking energy: -414.147
Base-Backbone interact. energy: -2.162
local terms energy: -445.672036
where:
bonds (distance) C4'-P energy: -97.983
bonds (distance) P-C4' energy: -81.981
flat angles C4'-P-C4' energy: -91.000
flat angles P-C4'-P energy: -52.620
tors. eta vs tors. theta energy: -122.089
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -1366.233336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.233336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.919832 (E_RNA)
where:
Base-Base interactions energy: -959.214
where: short stacking energy: -411.760
Base-Backbone interact. energy: 0.354
local terms energy: -409.059650
where:
bonds (distance) C4'-P energy: -69.462
bonds (distance) P-C4' energy: -83.467
flat angles C4'-P-C4' energy: -89.229
flat angles P-C4'-P energy: -64.772
tors. eta vs tors. theta energy: -102.129
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1332.280326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.280326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.659216 (E_RNA)
where:
Base-Base interactions energy: -931.848
where: short stacking energy: -382.991
Base-Backbone interact. energy: -1.681
local terms energy: -401.129975
where:
bonds (distance) C4'-P energy: -71.591
bonds (distance) P-C4' energy: -80.080
flat angles C4'-P-C4' energy: -93.434
flat angles P-C4'-P energy: -52.959
tors. eta vs tors. theta energy: -103.066
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -1288.919621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.919621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.404578 (E_RNA)
where:
Base-Base interactions energy: -890.911
where: short stacking energy: -382.881
Base-Backbone interact. energy: 3.393
local terms energy: -404.886931
where:
bonds (distance) C4'-P energy: -78.669
bonds (distance) P-C4' energy: -78.090
flat angles C4'-P-C4' energy: -87.161
flat angles P-C4'-P energy: -59.336
tors. eta vs tors. theta energy: -101.631
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -1152.722452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.722452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.048420 (E_RNA)
where:
Base-Base interactions energy: -813.721
where: short stacking energy: -348.495
Base-Backbone interact. energy: -3.457
local terms energy: -345.869861
where:
bonds (distance) C4'-P energy: -78.242
bonds (distance) P-C4' energy: -76.984
flat angles C4'-P-C4' energy: -72.096
flat angles P-C4'-P energy: -33.694
tors. eta vs tors. theta energy: -84.854
Dist. restrs. and SS energy: 10.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1668.820434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.820434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.516328 (E_RNA)
where:
Base-Base interactions energy: -1174.067
where: short stacking energy: -501.188
Base-Backbone interact. energy: -2.757
local terms energy: -492.692383
where:
bonds (distance) C4'-P energy: -95.518
bonds (distance) P-C4' energy: -73.744
flat angles C4'-P-C4' energy: -107.993
flat angles P-C4'-P energy: -67.727
tors. eta vs tors. theta energy: -147.710
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1615.658457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.658457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.225097 (E_RNA)
where:
Base-Base interactions energy: -1127.331
where: short stacking energy: -488.248
Base-Backbone interact. energy: -0.238
local terms energy: -489.655973
where:
bonds (distance) C4'-P energy: -98.083
bonds (distance) P-C4' energy: -79.805
flat angles C4'-P-C4' energy: -106.130
flat angles P-C4'-P energy: -72.051
tors. eta vs tors. theta energy: -133.587
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1620.115412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.115412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.225505 (E_RNA)
where:
Base-Base interactions energy: -1126.213
where: short stacking energy: -478.291
Base-Backbone interact. energy: -1.954
local terms energy: -494.058821
where:
bonds (distance) C4'-P energy: -81.664
bonds (distance) P-C4' energy: -94.852
flat angles C4'-P-C4' energy: -111.250
flat angles P-C4'-P energy: -70.952
tors. eta vs tors. theta energy: -135.342
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1498.135306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.135306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.176227 (E_RNA)
where:
Base-Base interactions energy: -1057.757
where: short stacking energy: -465.833
Base-Backbone interact. energy: -2.955
local terms energy: -439.464003
where:
bonds (distance) C4'-P energy: -82.507
bonds (distance) P-C4' energy: -83.486
flat angles C4'-P-C4' energy: -89.895
flat angles P-C4'-P energy: -49.528
tors. eta vs tors. theta energy: -134.048
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1515.659095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.659095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.641338 (E_RNA)
where:
Base-Base interactions energy: -1073.573
where: short stacking energy: -449.342
Base-Backbone interact. energy: -2.400
local terms energy: -441.668385
where:
bonds (distance) C4'-P energy: -79.671
bonds (distance) P-C4' energy: -88.725
flat angles C4'-P-C4' energy: -83.322
flat angles P-C4'-P energy: -60.626
tors. eta vs tors. theta energy: -129.324
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1431.336601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.336601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.121183 (E_RNA)
where:
Base-Base interactions energy: -1012.737
where: short stacking energy: -412.264
Base-Backbone interact. energy: -2.129
local terms energy: -418.255066
where:
bonds (distance) C4'-P energy: -70.505
bonds (distance) P-C4' energy: -70.062
flat angles C4'-P-C4' energy: -96.353
flat angles P-C4'-P energy: -66.446
tors. eta vs tors. theta energy: -114.890
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -1384.632235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.632235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.095382 (E_RNA)
where:
Base-Base interactions energy: -1003.862
where: short stacking energy: -411.344
Base-Backbone interact. energy: 0.832
local terms energy: -384.065621
where:
bonds (distance) C4'-P energy: -68.674
bonds (distance) P-C4' energy: -78.186
flat angles C4'-P-C4' energy: -87.635
flat angles P-C4'-P energy: -47.456
tors. eta vs tors. theta energy: -102.115
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -1357.647147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.647147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.279145 (E_RNA)
where:
Base-Base interactions energy: -963.634
where: short stacking energy: -396.541
Base-Backbone interact. energy: -0.781
local terms energy: -395.863371
where:
bonds (distance) C4'-P energy: -64.356
bonds (distance) P-C4' energy: -79.036
flat angles C4'-P-C4' energy: -83.903
flat angles P-C4'-P energy: -59.363
tors. eta vs tors. theta energy: -109.205
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -1301.714740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.714740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.127771 (E_RNA)
where:
Base-Base interactions energy: -896.706
where: short stacking energy: -380.653
Base-Backbone interact. energy: -0.918
local terms energy: -406.503370
where:
bonds (distance) C4'-P energy: -64.430
bonds (distance) P-C4' energy: -88.628
flat angles C4'-P-C4' energy: -88.198
flat angles P-C4'-P energy: -52.445
tors. eta vs tors. theta energy: -112.803
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -1173.452994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.452994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.747162 (E_RNA)
where:
Base-Base interactions energy: -851.745
where: short stacking energy: -359.340
Base-Backbone interact. energy: 0.767
local terms energy: -332.769226
where:
bonds (distance) C4'-P energy: -63.352
bonds (distance) P-C4' energy: -70.130
flat angles C4'-P-C4' energy: -71.423
flat angles P-C4'-P energy: -45.468
tors. eta vs tors. theta energy: -82.395
Dist. restrs. and SS energy: 10.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1680.628255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.628255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.792269 (E_RNA)
where:
Base-Base interactions energy: -1175.386
where: short stacking energy: -501.371
Base-Backbone interact. energy: -2.391
local terms energy: -506.014804
where:
bonds (distance) C4'-P energy: -89.316
bonds (distance) P-C4' energy: -91.059
flat angles C4'-P-C4' energy: -106.209
flat angles P-C4'-P energy: -69.408
tors. eta vs tors. theta energy: -150.023
Dist. restrs. and SS energy: 3.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1608.922613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.922613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.830604 (E_RNA)
where:
Base-Base interactions energy: -1124.808
where: short stacking energy: -493.130
Base-Backbone interact. energy: -1.807
local terms energy: -485.215347
where:
bonds (distance) C4'-P energy: -92.176
bonds (distance) P-C4' energy: -86.694
flat angles C4'-P-C4' energy: -94.896
flat angles P-C4'-P energy: -66.748
tors. eta vs tors. theta energy: -144.702
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1636.220569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.220569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.652664 (E_RNA)
where:
Base-Base interactions energy: -1136.727
where: short stacking energy: -505.632
Base-Backbone interact. energy: -0.515
local terms energy: -500.411100
where:
bonds (distance) C4'-P energy: -93.104
bonds (distance) P-C4' energy: -87.920
flat angles C4'-P-C4' energy: -97.078
flat angles P-C4'-P energy: -74.056
tors. eta vs tors. theta energy: -148.253
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1510.928397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.928397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.933649 (E_RNA)
where:
Base-Base interactions energy: -1027.184
where: short stacking energy: -451.455
Base-Backbone interact. energy: -1.518
local terms energy: -483.232318
where:
bonds (distance) C4'-P energy: -83.563
bonds (distance) P-C4' energy: -97.857
flat angles C4'-P-C4' energy: -98.741
flat angles P-C4'-P energy: -66.855
tors. eta vs tors. theta energy: -136.216
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1506.859229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.859229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.969927 (E_RNA)
where:
Base-Base interactions energy: -1046.535
where: short stacking energy: -451.563
Base-Backbone interact. energy: -1.059
local terms energy: -461.375838
where:
bonds (distance) C4'-P energy: -82.033
bonds (distance) P-C4' energy: -87.163
flat angles C4'-P-C4' energy: -100.692
flat angles P-C4'-P energy: -62.950
tors. eta vs tors. theta energy: -128.538
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1409.985565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.985565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.126321 (E_RNA)
where:
Base-Base interactions energy: -987.919
where: short stacking energy: -403.254
Base-Backbone interact. energy: -1.828
local terms energy: -422.379392
where:
bonds (distance) C4'-P energy: -77.989
bonds (distance) P-C4' energy: -84.683
flat angles C4'-P-C4' energy: -89.322
flat angles P-C4'-P energy: -48.129
tors. eta vs tors. theta energy: -122.257
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -1398.650002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.650002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.528343 (E_RNA)
where:
Base-Base interactions energy: -979.230
where: short stacking energy: -416.450
Base-Backbone interact. energy: 0.596
local terms energy: -423.894570
where:
bonds (distance) C4'-P energy: -69.837
bonds (distance) P-C4' energy: -87.484
flat angles C4'-P-C4' energy: -90.424
flat angles P-C4'-P energy: -52.495
tors. eta vs tors. theta energy: -123.655
Dist. restrs. and SS energy: 3.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -1329.485726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.485726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.542128 (E_RNA)
where:
Base-Base interactions energy: -944.695
where: short stacking energy: -399.371
Base-Backbone interact. energy: 0.002
local terms energy: -386.848791
where:
bonds (distance) C4'-P energy: -54.557
bonds (distance) P-C4' energy: -84.345
flat angles C4'-P-C4' energy: -82.951
flat angles P-C4'-P energy: -54.212
tors. eta vs tors. theta energy: -110.784
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -1258.401739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.174692 (E_RNA)
where:
Base-Base interactions energy: -864.093
where: short stacking energy: -372.867
Base-Backbone interact. energy: -1.821
local terms energy: -394.260697
where:
bonds (distance) C4'-P energy: -74.885
bonds (distance) P-C4' energy: -77.673
flat angles C4'-P-C4' energy: -89.486
flat angles P-C4'-P energy: -46.966
tors. eta vs tors. theta energy: -105.251
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -1184.932326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.932326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.809287 (E_RNA)
where:
Base-Base interactions energy: -860.914
where: short stacking energy: -352.738
Base-Backbone interact. energy: 1.690
local terms energy: -330.585598
where:
bonds (distance) C4'-P energy: -63.649
bonds (distance) P-C4' energy: -57.784
flat angles C4'-P-C4' energy: -77.632
flat angles P-C4'-P energy: -42.271
tors. eta vs tors. theta energy: -89.249
Dist. restrs. and SS energy: 4.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1657.706810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.706810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.403153 (E_RNA)
where:
Base-Base interactions energy: -1152.569
where: short stacking energy: -518.361
Base-Backbone interact. energy: -1.888
local terms energy: -504.946226
where:
bonds (distance) C4'-P energy: -93.284
bonds (distance) P-C4' energy: -93.327
flat angles C4'-P-C4' energy: -108.324
flat angles P-C4'-P energy: -64.255
tors. eta vs tors. theta energy: -145.756
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1657.976823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.976823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.180199 (E_RNA)
where:
Base-Base interactions energy: -1163.381
where: short stacking energy: -493.299
Base-Backbone interact. energy: -0.984
local terms energy: -495.815582
where:
bonds (distance) C4'-P energy: -95.765
bonds (distance) P-C4' energy: -89.806
flat angles C4'-P-C4' energy: -101.090
flat angles P-C4'-P energy: -63.351
tors. eta vs tors. theta energy: -145.804
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1631.567611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.567611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.758822 (E_RNA)
where:
Base-Base interactions energy: -1139.553
where: short stacking energy: -485.472
Base-Backbone interact. energy: -2.510
local terms energy: -491.696475
where:
bonds (distance) C4'-P energy: -78.390
bonds (distance) P-C4' energy: -89.157
flat angles C4'-P-C4' energy: -104.598
flat angles P-C4'-P energy: -76.255
tors. eta vs tors. theta energy: -143.296
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1507.316019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.316019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.889321 (E_RNA)
where:
Base-Base interactions energy: -1055.011
where: short stacking energy: -474.805
Base-Backbone interact. energy: -0.677
local terms energy: -452.201408
where:
bonds (distance) C4'-P energy: -96.387
bonds (distance) P-C4' energy: -77.638
flat angles C4'-P-C4' energy: -86.400
flat angles P-C4'-P energy: -65.836
tors. eta vs tors. theta energy: -125.941
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1442.600393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.600393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.141251 (E_RNA)
where:
Base-Base interactions energy: -1001.257
where: short stacking energy: -389.645
Base-Backbone interact. energy: -1.387
local terms energy: -441.497623
where:
bonds (distance) C4'-P energy: -88.845
bonds (distance) P-C4' energy: -88.046
flat angles C4'-P-C4' energy: -97.163
flat angles P-C4'-P energy: -60.418
tors. eta vs tors. theta energy: -107.026
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -1440.300059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.300059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.438761 (E_RNA)
where:
Base-Base interactions energy: -1005.688
where: short stacking energy: -415.549
Base-Backbone interact. energy: 1.850
local terms energy: -441.600953
where:
bonds (distance) C4'-P energy: -66.369
bonds (distance) P-C4' energy: -90.772
flat angles C4'-P-C4' energy: -98.184
flat angles P-C4'-P energy: -64.829
tors. eta vs tors. theta energy: -121.448
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -1340.155059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.155059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.873208 (E_RNA)
where:
Base-Base interactions energy: -952.436
where: short stacking energy: -380.590
Base-Backbone interact. energy: 2.714
local terms energy: -393.150783
where:
bonds (distance) C4'-P energy: -79.064
bonds (distance) P-C4' energy: -70.513
flat angles C4'-P-C4' energy: -83.909
flat angles P-C4'-P energy: -55.615
tors. eta vs tors. theta energy: -104.050
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -1326.024129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.024129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.397407 (E_RNA)
where:
Base-Base interactions energy: -924.305
where: short stacking energy: -413.984
Base-Backbone interact. energy: -0.500
local terms energy: -403.591697
where:
bonds (distance) C4'-P energy: -66.177
bonds (distance) P-C4' energy: -88.173
flat angles C4'-P-C4' energy: -77.343
flat angles P-C4'-P energy: -57.978
tors. eta vs tors. theta energy: -113.920
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -1249.939780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.939780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.803271 (E_RNA)
where:
Base-Base interactions energy: -878.592
where: short stacking energy: -374.339
Base-Backbone interact. energy: -0.717
local terms energy: -374.494680
where:
bonds (distance) C4'-P energy: -81.321
bonds (distance) P-C4' energy: -67.081
flat angles C4'-P-C4' energy: -79.018
flat angles P-C4'-P energy: -51.929
tors. eta vs tors. theta energy: -95.146
Dist. restrs. and SS energy: 3.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -1168.966784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.890054 (E_RNA)
where:
Base-Base interactions energy: -829.622
where: short stacking energy: -349.341
Base-Backbone interact. energy: 1.837
local terms energy: -354.105785
where:
bonds (distance) C4'-P energy: -72.111
bonds (distance) P-C4' energy: -74.664
flat angles C4'-P-C4' energy: -81.920
flat angles P-C4'-P energy: -41.636
tors. eta vs tors. theta energy: -83.775
Dist. restrs. and SS energy: 12.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1658.762653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.762653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.280900 (E_RNA)
where:
Base-Base interactions energy: -1169.135
where: short stacking energy: -518.013
Base-Backbone interact. energy: -1.797
local terms energy: -489.348892
where:
bonds (distance) C4'-P energy: -71.621
bonds (distance) P-C4' energy: -91.850
flat angles C4'-P-C4' energy: -102.819
flat angles P-C4'-P energy: -69.324
tors. eta vs tors. theta energy: -153.733
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1626.900459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.900459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.479375 (E_RNA)
where:
Base-Base interactions energy: -1151.056
where: short stacking energy: -488.006
Base-Backbone interact. energy: -3.706
local terms energy: -473.717956
where:
bonds (distance) C4'-P energy: -83.336
bonds (distance) P-C4' energy: -78.913
flat angles C4'-P-C4' energy: -103.836
flat angles P-C4'-P energy: -72.595
tors. eta vs tors. theta energy: -135.038
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1617.636635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.636635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.664718 (E_RNA)
where:
Base-Base interactions energy: -1132.843
where: short stacking energy: -470.399
Base-Backbone interact. energy: -1.880
local terms energy: -484.942043
where:
bonds (distance) C4'-P energy: -69.465
bonds (distance) P-C4' energy: -90.821
flat angles C4'-P-C4' energy: -108.829
flat angles P-C4'-P energy: -71.893
tors. eta vs tors. theta energy: -143.934
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1534.442608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.442608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.803937 (E_RNA)
where:
Base-Base interactions energy: -1085.951
where: short stacking energy: -460.461
Base-Backbone interact. energy: -1.197
local terms energy: -448.656553
where:
bonds (distance) C4'-P energy: -72.238
bonds (distance) P-C4' energy: -82.678
flat angles C4'-P-C4' energy: -87.009
flat angles P-C4'-P energy: -64.763
tors. eta vs tors. theta energy: -141.969
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1429.078728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.078728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.973316 (E_RNA)
where:
Base-Base interactions energy: -1028.831
where: short stacking energy: -424.421
Base-Backbone interact. energy: 1.021
local terms energy: -404.163362
where:
bonds (distance) C4'-P energy: -69.868
bonds (distance) P-C4' energy: -74.833
flat angles C4'-P-C4' energy: -96.810
flat angles P-C4'-P energy: -54.105
tors. eta vs tors. theta energy: -108.547
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -1416.350675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.350675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.439063 (E_RNA)
where:
Base-Base interactions energy: -1002.726
where: short stacking energy: -424.618
Base-Backbone interact. energy: -0.379
local terms energy: -415.333520
where:
bonds (distance) C4'-P energy: -75.966
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -97.269
flat angles P-C4'-P energy: -56.881
tors. eta vs tors. theta energy: -118.494
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -1349.749496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.749496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.432329 (E_RNA)
where:
Base-Base interactions energy: -949.926
where: short stacking energy: -398.770
Base-Backbone interact. energy: 0.692
local terms energy: -407.198087
where:
bonds (distance) C4'-P energy: -81.880
bonds (distance) P-C4' energy: -95.622
flat angles C4'-P-C4' energy: -84.025
flat angles P-C4'-P energy: -38.912
tors. eta vs tors. theta energy: -106.759
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -1331.737928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.737928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.955787 (E_RNA)
where:
Base-Base interactions energy: -924.267
where: short stacking energy: -385.004
Base-Backbone interact. energy: -1.229
local terms energy: -407.460350
where:
bonds (distance) C4'-P energy: -73.371
bonds (distance) P-C4' energy: -71.412
flat angles C4'-P-C4' energy: -75.248
flat angles P-C4'-P energy: -67.876
tors. eta vs tors. theta energy: -119.554
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -1272.435558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.435558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.921778 (E_RNA)
where:
Base-Base interactions energy: -907.271
where: short stacking energy: -366.556
Base-Backbone interact. energy: 0.105
local terms energy: -366.756485
where:
bonds (distance) C4'-P energy: -76.088
bonds (distance) P-C4' energy: -66.495
flat angles C4'-P-C4' energy: -79.425
flat angles P-C4'-P energy: -54.635
tors. eta vs tors. theta energy: -90.113
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -1222.388412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.388412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.185781 (E_RNA)
where:
Base-Base interactions energy: -867.476
where: short stacking energy: -356.043
Base-Backbone interact. energy: 0.543
local terms energy: -359.253232
where:
bonds (distance) C4'-P energy: -70.163
bonds (distance) P-C4' energy: -69.824
flat angles C4'-P-C4' energy: -81.236
flat angles P-C4'-P energy: -43.900
tors. eta vs tors. theta energy: -94.130
Dist. restrs. and SS energy: 3.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1652.526157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.526157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.379775 (E_RNA)
where:
Base-Base interactions energy: -1145.598
where: short stacking energy: -500.950
Base-Backbone interact. energy: -0.804
local terms energy: -506.977959
where:
bonds (distance) C4'-P energy: -91.945
bonds (distance) P-C4' energy: -100.625
flat angles C4'-P-C4' energy: -108.618
flat angles P-C4'-P energy: -68.040
tors. eta vs tors. theta energy: -137.749
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1647.153531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.153531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.404561 (E_RNA)
where:
Base-Base interactions energy: -1143.233
where: short stacking energy: -500.801
Base-Backbone interact. energy: -1.531
local terms energy: -503.640858
where:
bonds (distance) C4'-P energy: -93.025
bonds (distance) P-C4' energy: -89.965
flat angles C4'-P-C4' energy: -102.860
flat angles P-C4'-P energy: -74.581
tors. eta vs tors. theta energy: -143.209
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1621.665842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.665842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.696584 (E_RNA)
where:
Base-Base interactions energy: -1129.415
where: short stacking energy: -476.679
Base-Backbone interact. energy: -0.832
local terms energy: -493.449681
where:
bonds (distance) C4'-P energy: -81.609
bonds (distance) P-C4' energy: -97.352
flat angles C4'-P-C4' energy: -106.020
flat angles P-C4'-P energy: -66.535
tors. eta vs tors. theta energy: -141.933
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1547.444062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.444062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.685757 (E_RNA)
where:
Base-Base interactions energy: -1064.710
where: short stacking energy: -460.440
Base-Backbone interact. energy: 0.000
local terms energy: -485.976266
where:
bonds (distance) C4'-P energy: -98.718
bonds (distance) P-C4' energy: -88.578
flat angles C4'-P-C4' energy: -95.962
flat angles P-C4'-P energy: -70.416
tors. eta vs tors. theta energy: -132.302
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1502.133927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.133927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.758992 (E_RNA)
where:
Base-Base interactions energy: -1051.619
where: short stacking energy: -451.516
Base-Backbone interact. energy: -2.564
local terms energy: -449.576254
where:
bonds (distance) C4'-P energy: -85.190
bonds (distance) P-C4' energy: -85.718
flat angles C4'-P-C4' energy: -86.621
flat angles P-C4'-P energy: -69.125
tors. eta vs tors. theta energy: -122.922
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1411.372112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.372112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.123586 (E_RNA)
where:
Base-Base interactions energy: -992.581
where: short stacking energy: -415.486
Base-Backbone interact. energy: -0.567
local terms energy: -421.975234
where:
bonds (distance) C4'-P energy: -74.926
bonds (distance) P-C4' energy: -69.268
flat angles C4'-P-C4' energy: -102.697
flat angles P-C4'-P energy: -60.065
tors. eta vs tors. theta energy: -115.019
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -1362.561239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.561239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.593084 (E_RNA)
where:
Base-Base interactions energy: -956.683
where: short stacking energy: -390.044
Base-Backbone interact. energy: -1.534
local terms energy: -406.376578
where:
bonds (distance) C4'-P energy: -75.881
bonds (distance) P-C4' energy: -93.021
flat angles C4'-P-C4' energy: -84.317
flat angles P-C4'-P energy: -57.958
tors. eta vs tors. theta energy: -95.200
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -1291.718742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.718742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.128596 (E_RNA)
where:
Base-Base interactions energy: -908.818
where: short stacking energy: -369.201
Base-Backbone interact. energy: 1.399
local terms energy: -385.709227
where:
bonds (distance) C4'-P energy: -74.348
bonds (distance) P-C4' energy: -81.412
flat angles C4'-P-C4' energy: -77.231
flat angles P-C4'-P energy: -50.589
tors. eta vs tors. theta energy: -102.129
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -1255.695141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.695141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.834072 (E_RNA)
where:
Base-Base interactions energy: -900.854
where: short stacking energy: -369.384
Base-Backbone interact. energy: 0.231
local terms energy: -362.211429
where:
bonds (distance) C4'-P energy: -73.950
bonds (distance) P-C4' energy: -66.459
flat angles C4'-P-C4' energy: -82.388
flat angles P-C4'-P energy: -52.304
tors. eta vs tors. theta energy: -87.112
Dist. restrs. and SS energy: 7.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -1173.312425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.312425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.498158 (E_RNA)
where:
Base-Base interactions energy: -829.100
where: short stacking energy: -346.037
Base-Backbone interact. energy: -2.839
local terms energy: -343.559931
where:
bonds (distance) C4'-P energy: -64.884
bonds (distance) P-C4' energy: -65.451
flat angles C4'-P-C4' energy: -79.711
flat angles P-C4'-P energy: -44.688
tors. eta vs tors. theta energy: -88.826
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1692.571150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.571150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.005158 (E_RNA)
where:
Base-Base interactions energy: -1195.560
where: short stacking energy: -517.323
Base-Backbone interact. energy: -1.115
local terms energy: -497.329497
where:
bonds (distance) C4'-P energy: -82.762
bonds (distance) P-C4' energy: -91.386
flat angles C4'-P-C4' energy: -108.402
flat angles P-C4'-P energy: -72.896
tors. eta vs tors. theta energy: -141.884
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1637.677050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.677050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.248275 (E_RNA)
where:
Base-Base interactions energy: -1137.394
where: short stacking energy: -505.331
Base-Backbone interact. energy: -0.804
local terms energy: -501.050167
where:
bonds (distance) C4'-P energy: -84.475
bonds (distance) P-C4' energy: -90.228
flat angles C4'-P-C4' energy: -110.546
flat angles P-C4'-P energy: -65.701
tors. eta vs tors. theta energy: -150.101
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1615.401542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.401542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.713999 (E_RNA)
where:
Base-Base interactions energy: -1138.084
where: short stacking energy: -463.520
Base-Backbone interact. energy: -2.738
local terms energy: -476.891827
where:
bonds (distance) C4'-P energy: -90.432
bonds (distance) P-C4' energy: -71.585
flat angles C4'-P-C4' energy: -103.354
flat angles P-C4'-P energy: -63.782
tors. eta vs tors. theta energy: -147.738
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1565.800093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.800093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.946190 (E_RNA)
where:
Base-Base interactions energy: -1110.500
where: short stacking energy: -475.609
Base-Backbone interact. energy: -1.258
local terms energy: -456.188276
where:
bonds (distance) C4'-P energy: -86.123
bonds (distance) P-C4' energy: -75.698
flat angles C4'-P-C4' energy: -90.710
flat angles P-C4'-P energy: -66.946
tors. eta vs tors. theta energy: -136.711
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1463.033594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.033594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.873679 (E_RNA)
where:
Base-Base interactions energy: -1010.277
where: short stacking energy: -436.580
Base-Backbone interact. energy: -1.555
local terms energy: -455.041844
where:
bonds (distance) C4'-P energy: -81.077
bonds (distance) P-C4' energy: -96.127
flat angles C4'-P-C4' energy: -91.915
flat angles P-C4'-P energy: -64.633
tors. eta vs tors. theta energy: -121.290
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1447.192622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.192622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.609272 (E_RNA)
where:
Base-Base interactions energy: -995.628
where: short stacking energy: -441.522
Base-Backbone interact. energy: -3.593
local terms energy: -450.387627
where:
bonds (distance) C4'-P energy: -80.079
bonds (distance) P-C4' energy: -90.328
flat angles C4'-P-C4' energy: -96.653
flat angles P-C4'-P energy: -64.607
tors. eta vs tors. theta energy: -118.720
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -1379.659618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.659618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.049017 (E_RNA)
where:
Base-Base interactions energy: -981.924
where: short stacking energy: -419.277
Base-Backbone interact. energy: 0.900
local terms energy: -403.024978
where:
bonds (distance) C4'-P energy: -75.833
bonds (distance) P-C4' energy: -63.425
flat angles C4'-P-C4' energy: -90.069
flat angles P-C4'-P energy: -57.358
tors. eta vs tors. theta energy: -116.340
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1294.480431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.480431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.315687 (E_RNA)
where:
Base-Base interactions energy: -902.385
where: short stacking energy: -381.910
Base-Backbone interact. energy: -3.303
local terms energy: -390.627199
where:
bonds (distance) C4'-P energy: -73.149
bonds (distance) P-C4' energy: -71.915
flat angles C4'-P-C4' energy: -91.918
flat angles P-C4'-P energy: -53.455
tors. eta vs tors. theta energy: -100.190
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -1256.205386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.205386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.418862 (E_RNA)
where:
Base-Base interactions energy: -897.204
where: short stacking energy: -381.658
Base-Backbone interact. energy: -2.230
local terms energy: -361.984807
where:
bonds (distance) C4'-P energy: -61.357
bonds (distance) P-C4' energy: -59.773
flat angles C4'-P-C4' energy: -82.587
flat angles P-C4'-P energy: -53.691
tors. eta vs tors. theta energy: -104.578
Dist. restrs. and SS energy: 5.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -1199.400728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.400728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.763135 (E_RNA)
where:
Base-Base interactions energy: -837.891
where: short stacking energy: -367.815
Base-Backbone interact. energy: 0.106
local terms energy: -367.977902
where:
bonds (distance) C4'-P energy: -82.281
bonds (distance) P-C4' energy: -79.485
flat angles C4'-P-C4' energy: -73.866
flat angles P-C4'-P energy: -40.948
tors. eta vs tors. theta energy: -91.398
Dist. restrs. and SS energy: 6.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1674.754511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.754511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.245907 (E_RNA)
where:
Base-Base interactions energy: -1169.996
where: short stacking energy: -499.544
Base-Backbone interact. energy: -0.228
local terms energy: -506.021680
where:
bonds (distance) C4'-P energy: -86.483
bonds (distance) P-C4' energy: -88.167
flat angles C4'-P-C4' energy: -109.955
flat angles P-C4'-P energy: -75.715
tors. eta vs tors. theta energy: -145.702
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1635.814385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.690074 (E_RNA)
where:
Base-Base interactions energy: -1152.589
where: short stacking energy: -495.432
Base-Backbone interact. energy: -0.951
local terms energy: -484.149524
where:
bonds (distance) C4'-P energy: -83.415
bonds (distance) P-C4' energy: -92.634
flat angles C4'-P-C4' energy: -93.508
flat angles P-C4'-P energy: -71.413
tors. eta vs tors. theta energy: -143.180
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1616.733850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.733850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.480499 (E_RNA)
where:
Base-Base interactions energy: -1135.103
where: short stacking energy: -492.175
Base-Backbone interact. energy: 1.888
local terms energy: -486.265344
where:
bonds (distance) C4'-P energy: -77.754
bonds (distance) P-C4' energy: -96.795
flat angles C4'-P-C4' energy: -105.048
flat angles P-C4'-P energy: -63.204
tors. eta vs tors. theta energy: -143.464
Dist. restrs. and SS energy: 2.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1552.633519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.633519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.714139 (E_RNA)
where:
Base-Base interactions energy: -1068.004
where: short stacking energy: -456.431
Base-Backbone interact. energy: -0.081
local terms energy: -486.629167
where:
bonds (distance) C4'-P energy: -103.063
bonds (distance) P-C4' energy: -82.557
flat angles C4'-P-C4' energy: -98.892
flat angles P-C4'-P energy: -64.731
tors. eta vs tors. theta energy: -137.387
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1487.535552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.535552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.627844 (E_RNA)
where:
Base-Base interactions energy: -1062.551
where: short stacking energy: -451.361
Base-Backbone interact. energy: 3.110
local terms energy: -431.186628
where:
bonds (distance) C4'-P energy: -82.675
bonds (distance) P-C4' energy: -79.813
flat angles C4'-P-C4' energy: -89.526
flat angles P-C4'-P energy: -50.993
tors. eta vs tors. theta energy: -128.180
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1436.117726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.117726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.326409 (E_RNA)
where:
Base-Base interactions energy: -998.323
where: short stacking energy: -439.227
Base-Backbone interact. energy: -1.956
local terms energy: -437.047092
where:
bonds (distance) C4'-P energy: -72.040
bonds (distance) P-C4' energy: -74.631
flat angles C4'-P-C4' energy: -100.682
flat angles P-C4'-P energy: -74.138
tors. eta vs tors. theta energy: -115.556
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -1392.292825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.137775 (E_RNA)
where:
Base-Base interactions energy: -981.472
where: short stacking energy: -408.546
Base-Backbone interact. energy: -0.127
local terms energy: -412.538021
where:
bonds (distance) C4'-P energy: -69.468
bonds (distance) P-C4' energy: -81.369
flat angles C4'-P-C4' energy: -92.047
flat angles P-C4'-P energy: -54.865
tors. eta vs tors. theta energy: -114.790
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -1310.720641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.720641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.757819 (E_RNA)
where:
Base-Base interactions energy: -909.487
where: short stacking energy: -395.364
Base-Backbone interact. energy: 5.094
local terms energy: -410.364709
where:
bonds (distance) C4'-P energy: -81.967
bonds (distance) P-C4' energy: -75.248
flat angles C4'-P-C4' energy: -90.441
flat angles P-C4'-P energy: -54.279
tors. eta vs tors. theta energy: -108.431
Dist. restrs. and SS energy: 4.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -1185.441970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.104213 (E_RNA)
where:
Base-Base interactions energy: -833.844
where: short stacking energy: -359.136
Base-Backbone interact. energy: 2.661
local terms energy: -361.921510
where:
bonds (distance) C4'-P energy: -55.499
bonds (distance) P-C4' energy: -73.504
flat angles C4'-P-C4' energy: -80.509
flat angles P-C4'-P energy: -60.871
tors. eta vs tors. theta energy: -91.539
Dist. restrs. and SS energy: 7.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -1244.452522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.452522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.856470 (E_RNA)
where:
Base-Base interactions energy: -879.222
where: short stacking energy: -369.073
Base-Backbone interact. energy: -1.067
local terms energy: -368.567565
where:
bonds (distance) C4'-P energy: -63.686
bonds (distance) P-C4' energy: -70.558
flat angles C4'-P-C4' energy: -86.085
flat angles P-C4'-P energy: -55.813
tors. eta vs tors. theta energy: -92.425
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1679.780734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.780734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.917295 (E_RNA)
where:
Base-Base interactions energy: -1151.734
where: short stacking energy: -510.619
Base-Backbone interact. energy: -1.867
local terms energy: -527.316227
where:
bonds (distance) C4'-P energy: -89.391
bonds (distance) P-C4' energy: -104.459
flat angles C4'-P-C4' energy: -112.389
flat angles P-C4'-P energy: -69.031
tors. eta vs tors. theta energy: -152.045
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1633.365895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.365895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.586313 (E_RNA)
where:
Base-Base interactions energy: -1145.628
where: short stacking energy: -475.925
Base-Backbone interact. energy: -3.340
local terms energy: -486.618733
where:
bonds (distance) C4'-P energy: -97.946
bonds (distance) P-C4' energy: -86.988
flat angles C4'-P-C4' energy: -102.469
flat angles P-C4'-P energy: -69.689
tors. eta vs tors. theta energy: -129.526
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1607.122245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.122245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.299675 (E_RNA)
where:
Base-Base interactions energy: -1098.236
where: short stacking energy: -467.153
Base-Backbone interact. energy: -1.352
local terms energy: -508.711453
where:
bonds (distance) C4'-P energy: -94.538
bonds (distance) P-C4' energy: -99.545
flat angles C4'-P-C4' energy: -109.325
flat angles P-C4'-P energy: -68.171
tors. eta vs tors. theta energy: -137.133
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1519.235564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.235564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.694287 (E_RNA)
where:
Base-Base interactions energy: -1069.586
where: short stacking energy: -455.486
Base-Backbone interact. energy: -0.710
local terms energy: -450.398679
where:
bonds (distance) C4'-P energy: -79.779
bonds (distance) P-C4' energy: -76.475
flat angles C4'-P-C4' energy: -99.919
flat angles P-C4'-P energy: -65.235
tors. eta vs tors. theta energy: -128.990
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1506.806685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.806685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.827636 (E_RNA)
where:
Base-Base interactions energy: -1032.046
where: short stacking energy: -444.661
Base-Backbone interact. energy: -2.249
local terms energy: -474.533052
where:
bonds (distance) C4'-P energy: -90.776
bonds (distance) P-C4' energy: -86.306
flat angles C4'-P-C4' energy: -107.805
flat angles P-C4'-P energy: -65.739
tors. eta vs tors. theta energy: -123.907
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1403.661711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.661711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.946760 (E_RNA)
where:
Base-Base interactions energy: -969.763
where: short stacking energy: -416.951
Base-Backbone interact. energy: -0.828
local terms energy: -435.355192
where:
bonds (distance) C4'-P energy: -85.207
bonds (distance) P-C4' energy: -86.940
flat angles C4'-P-C4' energy: -90.056
flat angles P-C4'-P energy: -54.776
tors. eta vs tors. theta energy: -118.377
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -1354.331360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.331360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.729456 (E_RNA)
where:
Base-Base interactions energy: -967.575
where: short stacking energy: -392.808
Base-Backbone interact. energy: -1.932
local terms energy: -386.223271
where:
bonds (distance) C4'-P energy: -63.111
bonds (distance) P-C4' energy: -69.586
flat angles C4'-P-C4' energy: -93.968
flat angles P-C4'-P energy: -51.166
tors. eta vs tors. theta energy: -108.392
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -1387.172859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.172859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.642552 (E_RNA)
where:
Base-Base interactions energy: -983.985
where: short stacking energy: -425.867
Base-Backbone interact. energy: -0.255
local terms energy: -407.402211
where:
bonds (distance) C4'-P energy: -73.794
bonds (distance) P-C4' energy: -71.879
flat angles C4'-P-C4' energy: -88.477
flat angles P-C4'-P energy: -62.462
tors. eta vs tors. theta energy: -110.790
Dist. restrs. and SS energy: 4.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -1232.526661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.526661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.770962 (E_RNA)
where:
Base-Base interactions energy: -898.667
where: short stacking energy: -372.216
Base-Backbone interact. energy: -1.615
local terms energy: -338.488471
where:
bonds (distance) C4'-P energy: -82.157
bonds (distance) P-C4' energy: -60.448
flat angles C4'-P-C4' energy: -68.721
flat angles P-C4'-P energy: -39.437
tors. eta vs tors. theta energy: -87.725
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -1223.100854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.100854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.113721 (E_RNA)
where:
Base-Base interactions energy: -880.550
where: short stacking energy: -365.349
Base-Backbone interact. energy: -4.939
local terms energy: -345.624080
where:
bonds (distance) C4'-P energy: -65.711
bonds (distance) P-C4' energy: -58.994
flat angles C4'-P-C4' energy: -74.546
flat angles P-C4'-P energy: -45.461
tors. eta vs tors. theta energy: -100.912
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1663.001462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.001462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.600918 (E_RNA)
where:
Base-Base interactions energy: -1191.276
where: short stacking energy: -507.213
Base-Backbone interact. energy: 1.580
local terms energy: -474.904932
where:
bonds (distance) C4'-P energy: -81.084
bonds (distance) P-C4' energy: -80.079
flat angles C4'-P-C4' energy: -102.250
flat angles P-C4'-P energy: -65.340
tors. eta vs tors. theta energy: -146.152
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1648.815500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.815500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.983401 (E_RNA)
where:
Base-Base interactions energy: -1170.819
where: short stacking energy: -486.565
Base-Backbone interact. energy: -2.429
local terms energy: -476.735513
where:
bonds (distance) C4'-P energy: -90.702
bonds (distance) P-C4' energy: -92.406
flat angles C4'-P-C4' energy: -100.493
flat angles P-C4'-P energy: -58.522
tors. eta vs tors. theta energy: -134.614
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1613.570961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.570961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.259730 (E_RNA)
where:
Base-Base interactions energy: -1116.025
where: short stacking energy: -480.356
Base-Backbone interact. energy: -2.176
local terms energy: -497.058898
where:
bonds (distance) C4'-P energy: -93.458
bonds (distance) P-C4' energy: -87.451
flat angles C4'-P-C4' energy: -104.562
flat angles P-C4'-P energy: -74.099
tors. eta vs tors. theta energy: -137.488
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1507.687055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.687055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.419472 (E_RNA)
where:
Base-Base interactions energy: -1053.311
where: short stacking energy: -462.843
Base-Backbone interact. energy: -1.857
local terms energy: -454.251885
where:
bonds (distance) C4'-P energy: -85.199
bonds (distance) P-C4' energy: -82.828
flat angles C4'-P-C4' energy: -97.529
flat angles P-C4'-P energy: -62.130
tors. eta vs tors. theta energy: -126.565
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1513.629106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.629106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.768960 (E_RNA)
where:
Base-Base interactions energy: -1059.063
where: short stacking energy: -453.691
Base-Backbone interact. energy: -1.116
local terms energy: -454.589808
where:
bonds (distance) C4'-P energy: -81.887
bonds (distance) P-C4' energy: -79.497
flat angles C4'-P-C4' energy: -98.477
flat angles P-C4'-P energy: -62.378
tors. eta vs tors. theta energy: -132.351
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1368.404921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.404921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.637753 (E_RNA)
where:
Base-Base interactions energy: -980.146
where: short stacking energy: -397.053
Base-Backbone interact. energy: -0.208
local terms energy: -394.283407
where:
bonds (distance) C4'-P energy: -73.303
bonds (distance) P-C4' energy: -75.132
flat angles C4'-P-C4' energy: -78.157
flat angles P-C4'-P energy: -61.298
tors. eta vs tors. theta energy: -106.393
Dist. restrs. and SS energy: 6.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1378.205767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.205767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.749025 (E_RNA)
where:
Base-Base interactions energy: -966.625
where: short stacking energy: -417.272
Base-Backbone interact. energy: -1.442
local terms energy: -412.681407
where:
bonds (distance) C4'-P energy: -86.131
bonds (distance) P-C4' energy: -81.746
flat angles C4'-P-C4' energy: -77.977
flat angles P-C4'-P energy: -51.887
tors. eta vs tors. theta energy: -114.940
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -1307.937791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.937791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.188015 (E_RNA)
where:
Base-Base interactions energy: -941.313
where: short stacking energy: -401.877
Base-Backbone interact. energy: 1.157
local terms energy: -370.031886
where:
bonds (distance) C4'-P energy: -63.421
bonds (distance) P-C4' energy: -66.817
flat angles C4'-P-C4' energy: -83.904
flat angles P-C4'-P energy: -45.743
tors. eta vs tors. theta energy: -110.147
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -1214.192711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.192711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.313554 (E_RNA)
where:
Base-Base interactions energy: -851.544
where: short stacking energy: -344.379
Base-Backbone interact. energy: -1.957
local terms energy: -363.812506
where:
bonds (distance) C4'-P energy: -73.850
bonds (distance) P-C4' energy: -52.122
flat angles C4'-P-C4' energy: -87.902
flat angles P-C4'-P energy: -69.504
tors. eta vs tors. theta energy: -80.435
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -1230.732495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.732495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.082766 (E_RNA)
where:
Base-Base interactions energy: -881.271
where: short stacking energy: -365.014
Base-Backbone interact. energy: -1.772
local terms energy: -349.039593
where:
bonds (distance) C4'-P energy: -53.927
bonds (distance) P-C4' energy: -73.056
flat angles C4'-P-C4' energy: -75.264
flat angles P-C4'-P energy: -53.412
tors. eta vs tors. theta energy: -93.381
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1679.524571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.524571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.253295 (E_RNA)
where:
Base-Base interactions energy: -1166.048
where: short stacking energy: -508.581
Base-Backbone interact. energy: -1.062
local terms energy: -514.143030
where:
bonds (distance) C4'-P energy: -96.082
bonds (distance) P-C4' energy: -97.886
flat angles C4'-P-C4' energy: -97.608
flat angles P-C4'-P energy: -74.218
tors. eta vs tors. theta energy: -148.348
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1646.097124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.097124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.449027 (E_RNA)
where:
Base-Base interactions energy: -1146.234
where: short stacking energy: -486.504
Base-Backbone interact. energy: -3.380
local terms energy: -498.835128
where:
bonds (distance) C4'-P energy: -89.580
bonds (distance) P-C4' energy: -97.022
flat angles C4'-P-C4' energy: -100.739
flat angles P-C4'-P energy: -70.512
tors. eta vs tors. theta energy: -140.983
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1644.828839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.828839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.200862 (E_RNA)
where:
Base-Base interactions energy: -1149.562
where: short stacking energy: -474.874
Base-Backbone interact. energy: -1.257
local terms energy: -496.381754
where:
bonds (distance) C4'-P energy: -88.880
bonds (distance) P-C4' energy: -94.565
flat angles C4'-P-C4' energy: -101.858
flat angles P-C4'-P energy: -68.128
tors. eta vs tors. theta energy: -142.950
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1541.093105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.093105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.265929 (E_RNA)
where:
Base-Base interactions energy: -1069.808
where: short stacking energy: -468.923
Base-Backbone interact. energy: -1.087
local terms energy: -471.370747
where:
bonds (distance) C4'-P energy: -76.806
bonds (distance) P-C4' energy: -96.772
flat angles C4'-P-C4' energy: -108.508
flat angles P-C4'-P energy: -63.262
tors. eta vs tors. theta energy: -126.023
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1507.781739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.781739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.149798 (E_RNA)
where:
Base-Base interactions energy: -1039.358
where: short stacking energy: -454.085
Base-Backbone interact. energy: -0.228
local terms energy: -470.563269
where:
bonds (distance) C4'-P energy: -81.707
bonds (distance) P-C4' energy: -85.948
flat angles C4'-P-C4' energy: -99.610
flat angles P-C4'-P energy: -66.425
tors. eta vs tors. theta energy: -136.873
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1415.622196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.622196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.281433 (E_RNA)
where:
Base-Base interactions energy: -973.682
where: short stacking energy: -416.309
Base-Backbone interact. energy: -1.978
local terms energy: -441.621120
where:
bonds (distance) C4'-P energy: -75.176
bonds (distance) P-C4' energy: -86.602
flat angles C4'-P-C4' energy: -92.552
flat angles P-C4'-P energy: -65.337
tors. eta vs tors. theta energy: -121.954
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1358.084267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.084267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.420166 (E_RNA)
where:
Base-Base interactions energy: -952.453
where: short stacking energy: -387.847
Base-Backbone interact. energy: 0.941
local terms energy: -408.908943
where:
bonds (distance) C4'-P energy: -61.029
bonds (distance) P-C4' energy: -76.955
flat angles C4'-P-C4' energy: -96.613
flat angles P-C4'-P energy: -65.635
tors. eta vs tors. theta energy: -108.677
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -1349.564568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.564568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.099323 (E_RNA)
where:
Base-Base interactions energy: -953.938
where: short stacking energy: -384.891
Base-Backbone interact. energy: -2.040
local terms energy: -397.121564
where:
bonds (distance) C4'-P energy: -62.474
bonds (distance) P-C4' energy: -62.553
flat angles C4'-P-C4' energy: -96.963
flat angles P-C4'-P energy: -60.881
tors. eta vs tors. theta energy: -114.250
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -1271.770365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.770365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.420854 (E_RNA)
where:
Base-Base interactions energy: -903.804
where: short stacking energy: -376.481
Base-Backbone interact. energy: -1.230
local terms energy: -369.386628
where:
bonds (distance) C4'-P energy: -83.521
bonds (distance) P-C4' energy: -65.604
flat angles C4'-P-C4' energy: -89.836
flat angles P-C4'-P energy: -36.977
tors. eta vs tors. theta energy: -93.447
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -1247.865778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.865778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.418374 (E_RNA)
where:
Base-Base interactions energy: -899.728
where: short stacking energy: -382.381
Base-Backbone interact. energy: 1.372
local terms energy: -352.062103
where:
bonds (distance) C4'-P energy: -62.179
bonds (distance) P-C4' energy: -63.302
flat angles C4'-P-C4' energy: -79.934
flat angles P-C4'-P energy: -44.443
tors. eta vs tors. theta energy: -102.204
Dist. restrs. and SS energy: 2.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1698.965657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.434065 (E_RNA)
where:
Base-Base interactions energy: -1194.650
where: short stacking energy: -520.574
Base-Backbone interact. energy: -3.160
local terms energy: -502.623553
where:
bonds (distance) C4'-P energy: -80.965
bonds (distance) P-C4' energy: -91.949
flat angles C4'-P-C4' energy: -108.083
flat angles P-C4'-P energy: -73.450
tors. eta vs tors. theta energy: -148.177
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1648.729586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.729586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.596076 (E_RNA)
where:
Base-Base interactions energy: -1155.613
where: short stacking energy: -480.384
Base-Backbone interact. energy: -2.363
local terms energy: -491.620722
where:
bonds (distance) C4'-P energy: -87.955
bonds (distance) P-C4' energy: -104.893
flat angles C4'-P-C4' energy: -95.977
flat angles P-C4'-P energy: -68.943
tors. eta vs tors. theta energy: -133.853
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1630.909077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.909077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.651816 (E_RNA)
where:
Base-Base interactions energy: -1139.351
where: short stacking energy: -478.355
Base-Backbone interact. energy: -0.822
local terms energy: -492.478854
where:
bonds (distance) C4'-P energy: -89.066
bonds (distance) P-C4' energy: -96.194
flat angles C4'-P-C4' energy: -108.904
flat angles P-C4'-P energy: -58.403
tors. eta vs tors. theta energy: -139.911
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1497.980216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.980216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.853606 (E_RNA)
where:
Base-Base interactions energy: -1040.684
where: short stacking energy: -438.992
Base-Backbone interact. energy: -2.717
local terms energy: -456.452404
where:
bonds (distance) C4'-P energy: -85.229
bonds (distance) P-C4' energy: -90.056
flat angles C4'-P-C4' energy: -95.796
flat angles P-C4'-P energy: -66.120
tors. eta vs tors. theta energy: -119.252
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1484.904333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.907353 (E_RNA)
where:
Base-Base interactions energy: -1049.006
where: short stacking energy: -425.779
Base-Backbone interact. energy: 2.447
local terms energy: -439.348688
where:
bonds (distance) C4'-P energy: -69.941
bonds (distance) P-C4' energy: -74.687
flat angles C4'-P-C4' energy: -100.090
flat angles P-C4'-P energy: -70.237
tors. eta vs tors. theta energy: -124.393
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1457.535892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.535892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.649714 (E_RNA)
where:
Base-Base interactions energy: -1040.047
where: short stacking energy: -431.405
Base-Backbone interact. energy: 1.619
local terms energy: -421.222296
where:
bonds (distance) C4'-P energy: -64.398
bonds (distance) P-C4' energy: -69.691
flat angles C4'-P-C4' energy: -102.789
flat angles P-C4'-P energy: -64.593
tors. eta vs tors. theta energy: -119.752
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -1363.251928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.251928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.465403 (E_RNA)
where:
Base-Base interactions energy: -942.262
where: short stacking energy: -403.162
Base-Backbone interact. energy: -0.899
local terms energy: -422.304932
where:
bonds (distance) C4'-P energy: -81.078
bonds (distance) P-C4' energy: -77.337
flat angles C4'-P-C4' energy: -96.959
flat angles P-C4'-P energy: -57.351
tors. eta vs tors. theta energy: -109.580
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -1330.207573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.207573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.546894 (E_RNA)
where:
Base-Base interactions energy: -927.643
where: short stacking energy: -388.746
Base-Backbone interact. energy: -2.681
local terms energy: -402.223277
where:
bonds (distance) C4'-P energy: -77.590
bonds (distance) P-C4' energy: -74.531
flat angles C4'-P-C4' energy: -87.522
flat angles P-C4'-P energy: -49.587
tors. eta vs tors. theta energy: -112.993
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -1295.421530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.421530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.252946 (E_RNA)
where:
Base-Base interactions energy: -898.431
where: short stacking energy: -375.997
Base-Backbone interact. energy: -0.473
local terms energy: -400.348671
where:
bonds (distance) C4'-P energy: -74.085
bonds (distance) P-C4' energy: -75.944
flat angles C4'-P-C4' energy: -87.952
flat angles P-C4'-P energy: -58.865
tors. eta vs tors. theta energy: -103.502
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -1177.094879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.094879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.496712 (E_RNA)
where:
Base-Base interactions energy: -833.702
where: short stacking energy: -349.358
Base-Backbone interact. energy: -3.430
local terms energy: -345.363974
where:
bonds (distance) C4'-P energy: -63.147
bonds (distance) P-C4' energy: -83.238
flat angles C4'-P-C4' energy: -75.452
flat angles P-C4'-P energy: -43.986
tors. eta vs tors. theta energy: -79.541
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1691.009309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.009309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.162988 (E_RNA)
where:
Base-Base interactions energy: -1184.594
where: short stacking energy: -497.802
Base-Backbone interact. energy: -0.427
local terms energy: -508.141847
where:
bonds (distance) C4'-P energy: -92.790
bonds (distance) P-C4' energy: -96.696
flat angles C4'-P-C4' energy: -107.679
flat angles P-C4'-P energy: -68.281
tors. eta vs tors. theta energy: -142.695
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1642.919912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.919912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.521032 (E_RNA)
where:
Base-Base interactions energy: -1138.510
where: short stacking energy: -497.189
Base-Backbone interact. energy: 0.474
local terms energy: -507.485710
where:
bonds (distance) C4'-P energy: -92.391
bonds (distance) P-C4' energy: -98.823
flat angles C4'-P-C4' energy: -107.608
flat angles P-C4'-P energy: -70.418
tors. eta vs tors. theta energy: -138.246
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1606.067426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.067426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.839600 (E_RNA)
where:
Base-Base interactions energy: -1131.273
where: short stacking energy: -498.232
Base-Backbone interact. energy: -1.530
local terms energy: -475.036208
where:
bonds (distance) C4'-P energy: -80.424
bonds (distance) P-C4' energy: -92.993
flat angles C4'-P-C4' energy: -103.023
flat angles P-C4'-P energy: -52.765
tors. eta vs tors. theta energy: -145.830
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1501.027365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.027365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.148299 (E_RNA)
where:
Base-Base interactions energy: -1056.119
where: short stacking energy: -448.549
Base-Backbone interact. energy: -2.393
local terms energy: -443.635617
where:
bonds (distance) C4'-P energy: -83.812
bonds (distance) P-C4' energy: -87.235
flat angles C4'-P-C4' energy: -88.710
flat angles P-C4'-P energy: -62.614
tors. eta vs tors. theta energy: -121.265
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1463.061876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.061876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.911828 (E_RNA)
where:
Base-Base interactions energy: -1028.019
where: short stacking energy: -419.409
Base-Backbone interact. energy: -3.606
local terms energy: -433.286514
where:
bonds (distance) C4'-P energy: -80.598
bonds (distance) P-C4' energy: -77.031
flat angles C4'-P-C4' energy: -88.304
flat angles P-C4'-P energy: -63.805
tors. eta vs tors. theta energy: -123.549
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -1386.380764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.380764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.619893 (E_RNA)
where:
Base-Base interactions energy: -974.596
where: short stacking energy: -400.125
Base-Backbone interact. energy: -1.855
local terms energy: -414.168706
where:
bonds (distance) C4'-P energy: -70.391
bonds (distance) P-C4' energy: -72.195
flat angles C4'-P-C4' energy: -92.142
flat angles P-C4'-P energy: -64.322
tors. eta vs tors. theta energy: -115.118
Dist. restrs. and SS energy: 4.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -1400.513857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.513857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.158937 (E_RNA)
where:
Base-Base interactions energy: -969.268
where: short stacking energy: -413.373
Base-Backbone interact. energy: -1.235
local terms energy: -431.655908
where:
bonds (distance) C4'-P energy: -69.955
bonds (distance) P-C4' energy: -85.940
flat angles C4'-P-C4' energy: -82.507
flat angles P-C4'-P energy: -65.051
tors. eta vs tors. theta energy: -128.204
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -1323.488687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.488687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.658204 (E_RNA)
where:
Base-Base interactions energy: -931.348
where: short stacking energy: -358.314
Base-Backbone interact. energy: 1.313
local terms energy: -396.623180
where:
bonds (distance) C4'-P energy: -75.823
bonds (distance) P-C4' energy: -76.855
flat angles C4'-P-C4' energy: -87.623
flat angles P-C4'-P energy: -66.521
tors. eta vs tors. theta energy: -89.801
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -1252.548471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.486843 (E_RNA)
where:
Base-Base interactions energy: -885.196
where: short stacking energy: -371.207
Base-Backbone interact. energy: -2.421
local terms energy: -370.869551
where:
bonds (distance) C4'-P energy: -74.685
bonds (distance) P-C4' energy: -74.812
flat angles C4'-P-C4' energy: -79.006
flat angles P-C4'-P energy: -43.452
tors. eta vs tors. theta energy: -98.914
Dist. restrs. and SS energy: 5.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -1209.651479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.651479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.699739 (E_RNA)
where:
Base-Base interactions energy: -882.744
where: short stacking energy: -356.828
Base-Backbone interact. energy: -1.246
local terms energy: -333.709724
where:
bonds (distance) C4'-P energy: -59.445
bonds (distance) P-C4' energy: -66.056
flat angles C4'-P-C4' energy: -89.933
flat angles P-C4'-P energy: -31.086
tors. eta vs tors. theta energy: -87.190
Dist. restrs. and SS energy: 8.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1661.659090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.659090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.900904 (E_RNA)
where:
Base-Base interactions energy: -1181.021
where: short stacking energy: -503.035
Base-Backbone interact. energy: -3.251
local terms energy: -479.628381
where:
bonds (distance) C4'-P energy: -82.758
bonds (distance) P-C4' energy: -89.330
flat angles C4'-P-C4' energy: -100.151
flat angles P-C4'-P energy: -70.519
tors. eta vs tors. theta energy: -136.871
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1644.760323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.760323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.644060 (E_RNA)
where:
Base-Base interactions energy: -1180.463
where: short stacking energy: -518.090
Base-Backbone interact. energy: -1.515
local terms energy: -464.666408
where:
bonds (distance) C4'-P energy: -77.669
bonds (distance) P-C4' energy: -76.241
flat angles C4'-P-C4' energy: -99.914
flat angles P-C4'-P energy: -71.620
tors. eta vs tors. theta energy: -139.222
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1609.706877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.706877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.042200 (E_RNA)
where:
Base-Base interactions energy: -1157.200
where: short stacking energy: -489.632
Base-Backbone interact. energy: -1.133
local terms energy: -452.709007
where:
bonds (distance) C4'-P energy: -79.112
bonds (distance) P-C4' energy: -68.853
flat angles C4'-P-C4' energy: -102.465
flat angles P-C4'-P energy: -64.085
tors. eta vs tors. theta energy: -138.194
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1488.816051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.816051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.903867 (E_RNA)
where:
Base-Base interactions energy: -1021.874
where: short stacking energy: -423.085
Base-Backbone interact. energy: -2.207
local terms energy: -469.823647
where:
bonds (distance) C4'-P energy: -100.260
bonds (distance) P-C4' energy: -81.619
flat angles C4'-P-C4' energy: -98.396
flat angles P-C4'-P energy: -64.362
tors. eta vs tors. theta energy: -125.187
Dist. restrs. and SS energy: 5.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1445.284347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.284347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.692226 (E_RNA)
where:
Base-Base interactions energy: -1016.669
where: short stacking energy: -435.681
Base-Backbone interact. energy: -1.433
local terms energy: -429.590335
where:
bonds (distance) C4'-P energy: -69.154
bonds (distance) P-C4' energy: -82.934
flat angles C4'-P-C4' energy: -105.497
flat angles P-C4'-P energy: -54.620
tors. eta vs tors. theta energy: -117.385
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1432.749560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.749560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.129617 (E_RNA)
where:
Base-Base interactions energy: -1008.447
where: short stacking energy: -442.515
Base-Backbone interact. energy: -0.405
local terms energy: -425.278418
where:
bonds (distance) C4'-P energy: -77.582
bonds (distance) P-C4' energy: -76.022
flat angles C4'-P-C4' energy: -93.540
flat angles P-C4'-P energy: -53.632
tors. eta vs tors. theta energy: -124.502
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -1376.491361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.491361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.101439 (E_RNA)
where:
Base-Base interactions energy: -964.016
where: short stacking energy: -410.478
Base-Backbone interact. energy: -1.934
local terms energy: -412.151559
where:
bonds (distance) C4'-P energy: -84.068
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -103.774
flat angles P-C4'-P energy: -50.197
tors. eta vs tors. theta energy: -109.043
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -1363.246973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.246973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.778563 (E_RNA)
where:
Base-Base interactions energy: -965.038
where: short stacking energy: -415.097
Base-Backbone interact. energy: -0.182
local terms energy: -399.559272
where:
bonds (distance) C4'-P energy: -73.526
bonds (distance) P-C4' energy: -63.079
flat angles C4'-P-C4' energy: -96.650
flat angles P-C4'-P energy: -51.878
tors. eta vs tors. theta energy: -114.426
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -1224.021353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.021353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.482337 (E_RNA)
where:
Base-Base interactions energy: -873.252
where: short stacking energy: -368.827
Base-Backbone interact. energy: -1.988
local terms energy: -360.242267
where:
bonds (distance) C4'-P energy: -69.710
bonds (distance) P-C4' energy: -61.576
flat angles C4'-P-C4' energy: -88.536
flat angles P-C4'-P energy: -46.036
tors. eta vs tors. theta energy: -94.384
Dist. restrs. and SS energy: 11.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -1231.668789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.741365 (E_RNA)
where:
Base-Base interactions energy: -886.088
where: short stacking energy: -357.917
Base-Backbone interact. energy: 2.174
local terms energy: -353.827903
where:
bonds (distance) C4'-P energy: -71.565
bonds (distance) P-C4' energy: -70.958
flat angles C4'-P-C4' energy: -69.953
flat angles P-C4'-P energy: -57.055
tors. eta vs tors. theta energy: -84.297
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1696.032593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.032593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.565443 (E_RNA)
where:
Base-Base interactions energy: -1190.607
where: short stacking energy: -497.800
Base-Backbone interact. energy: -3.714
local terms energy: -503.244213
where:
bonds (distance) C4'-P energy: -94.184
bonds (distance) P-C4' energy: -86.459
flat angles C4'-P-C4' energy: -101.533
flat angles P-C4'-P energy: -76.831
tors. eta vs tors. theta energy: -144.238
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1646.185114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.185114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.707659 (E_RNA)
where:
Base-Base interactions energy: -1158.528
where: short stacking energy: -493.190
Base-Backbone interact. energy: 0.196
local terms energy: -489.376128
where:
bonds (distance) C4'-P energy: -95.690
bonds (distance) P-C4' energy: -86.322
flat angles C4'-P-C4' energy: -96.855
flat angles P-C4'-P energy: -67.388
tors. eta vs tors. theta energy: -143.120
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1589.725461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.725461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.247399 (E_RNA)
where:
Base-Base interactions energy: -1111.182
where: short stacking energy: -480.797
Base-Backbone interact. energy: 1.350
local terms energy: -481.415873
where:
bonds (distance) C4'-P energy: -86.370
bonds (distance) P-C4' energy: -81.915
flat angles C4'-P-C4' energy: -97.774
flat angles P-C4'-P energy: -77.966
tors. eta vs tors. theta energy: -137.391
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1484.388299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.388299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.557991 (E_RNA)
where:
Base-Base interactions energy: -1046.291
where: short stacking energy: -453.960
Base-Backbone interact. energy: -0.486
local terms energy: -438.780801
where:
bonds (distance) C4'-P energy: -65.072
bonds (distance) P-C4' energy: -84.293
flat angles C4'-P-C4' energy: -99.526
flat angles P-C4'-P energy: -57.178
tors. eta vs tors. theta energy: -132.712
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1544.298394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.700240 (E_RNA)
where:
Base-Base interactions energy: -1077.044
where: short stacking energy: -464.393
Base-Backbone interact. energy: -0.845
local terms energy: -467.811716
where:
bonds (distance) C4'-P energy: -85.093
bonds (distance) P-C4' energy: -92.824
flat angles C4'-P-C4' energy: -103.824
flat angles P-C4'-P energy: -57.926
tors. eta vs tors. theta energy: -128.146
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1434.526304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.526304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.612070 (E_RNA)
where:
Base-Base interactions energy: -1005.693
where: short stacking energy: -420.162
Base-Backbone interact. energy: -3.675
local terms energy: -427.244027
where:
bonds (distance) C4'-P energy: -65.195
bonds (distance) P-C4' energy: -75.389
flat angles C4'-P-C4' energy: -101.265
flat angles P-C4'-P energy: -62.387
tors. eta vs tors. theta energy: -123.009
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -1360.969852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.969852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.031734 (E_RNA)
where:
Base-Base interactions energy: -949.748
where: short stacking energy: -405.390
Base-Backbone interact. energy: 0.928
local terms energy: -415.211622
where:
bonds (distance) C4'-P energy: -72.592
bonds (distance) P-C4' energy: -86.355
flat angles C4'-P-C4' energy: -96.835
flat angles P-C4'-P energy: -53.216
tors. eta vs tors. theta energy: -106.214
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -1382.829598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.829598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.861574 (E_RNA)
where:
Base-Base interactions energy: -968.893
where: short stacking energy: -414.722
Base-Backbone interact. energy: -0.967
local terms energy: -416.001812
where:
bonds (distance) C4'-P energy: -73.864
bonds (distance) P-C4' energy: -77.585
flat angles C4'-P-C4' energy: -99.156
flat angles P-C4'-P energy: -49.915
tors. eta vs tors. theta energy: -115.481
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -1247.660489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.660489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.194002 (E_RNA)
where:
Base-Base interactions energy: -883.694
where: short stacking energy: -364.348
Base-Backbone interact. energy: -1.182
local terms energy: -369.318019
where:
bonds (distance) C4'-P energy: -66.300
bonds (distance) P-C4' energy: -71.387
flat angles C4'-P-C4' energy: -81.833
flat angles P-C4'-P energy: -51.390
tors. eta vs tors. theta energy: -98.408
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -1256.802076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.802076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.616560 (E_RNA)
where:
Base-Base interactions energy: -873.256
where: short stacking energy: -376.203
Base-Backbone interact. energy: -0.903
local terms energy: -385.456889
where:
bonds (distance) C4'-P energy: -74.079
bonds (distance) P-C4' energy: -68.511
flat angles C4'-P-C4' energy: -81.143
flat angles P-C4'-P energy: -51.340
tors. eta vs tors. theta energy: -110.384
Dist. restrs. and SS energy: 2.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1696.743701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.743701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.097898 (E_RNA)
where:
Base-Base interactions energy: -1174.044
where: short stacking energy: -506.144
Base-Backbone interact. energy: 4.170
local terms energy: -528.224226
where:
bonds (distance) C4'-P energy: -106.602
bonds (distance) P-C4' energy: -97.311
flat angles C4'-P-C4' energy: -107.893
flat angles P-C4'-P energy: -67.941
tors. eta vs tors. theta energy: -148.477
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1628.183059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.183059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.773315 (E_RNA)
where:
Base-Base interactions energy: -1125.931
where: short stacking energy: -465.110
Base-Backbone interact. energy: -3.909
local terms energy: -500.933524
where:
bonds (distance) C4'-P energy: -97.464
bonds (distance) P-C4' energy: -83.893
flat angles C4'-P-C4' energy: -101.062
flat angles P-C4'-P energy: -82.374
tors. eta vs tors. theta energy: -136.141
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1607.418737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.418737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.611055 (E_RNA)
where:
Base-Base interactions energy: -1106.544
where: short stacking energy: -489.461
Base-Backbone interact. energy: -4.136
local terms energy: -499.930625
where:
bonds (distance) C4'-P energy: -82.990
bonds (distance) P-C4' energy: -96.485
flat angles C4'-P-C4' energy: -100.724
flat angles P-C4'-P energy: -70.922
tors. eta vs tors. theta energy: -148.809
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1510.216295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.216295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.959622 (E_RNA)
where:
Base-Base interactions energy: -1075.074
where: short stacking energy: -447.971
Base-Backbone interact. energy: -1.139
local terms energy: -435.746909
where:
bonds (distance) C4'-P energy: -78.996
bonds (distance) P-C4' energy: -83.071
flat angles C4'-P-C4' energy: -95.662
flat angles P-C4'-P energy: -46.896
tors. eta vs tors. theta energy: -131.122
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1492.068171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.068171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.034244 (E_RNA)
where:
Base-Base interactions energy: -1031.154
where: short stacking energy: -461.089
Base-Backbone interact. energy: 1.365
local terms energy: -465.245774
where:
bonds (distance) C4'-P energy: -85.163
bonds (distance) P-C4' energy: -84.571
flat angles C4'-P-C4' energy: -99.988
flat angles P-C4'-P energy: -61.808
tors. eta vs tors. theta energy: -133.716
Dist. restrs. and SS energy: 2.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1424.420838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.420838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.489051 (E_RNA)
where:
Base-Base interactions energy: -1003.619
where: short stacking energy: -429.558
Base-Backbone interact. energy: -3.579
local terms energy: -419.291288
where:
bonds (distance) C4'-P energy: -69.967
bonds (distance) P-C4' energy: -80.128
flat angles C4'-P-C4' energy: -98.075
flat angles P-C4'-P energy: -49.060
tors. eta vs tors. theta energy: -122.061
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1387.124272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.320475 (E_RNA)
where:
Base-Base interactions energy: -965.975
where: short stacking energy: -413.454
Base-Backbone interact. energy: 1.093
local terms energy: -423.439208
where:
bonds (distance) C4'-P energy: -84.586
bonds (distance) P-C4' energy: -65.402
flat angles C4'-P-C4' energy: -93.067
flat angles P-C4'-P energy: -63.668
tors. eta vs tors. theta energy: -116.716
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -1296.221760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.221760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.842483 (E_RNA)
where:
Base-Base interactions energy: -907.512
where: short stacking energy: -361.777
Base-Backbone interact. energy: -0.960
local terms energy: -389.370481
where:
bonds (distance) C4'-P energy: -67.889
bonds (distance) P-C4' energy: -80.819
flat angles C4'-P-C4' energy: -87.954
flat angles P-C4'-P energy: -57.306
tors. eta vs tors. theta energy: -95.403
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -1301.832267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.832267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.697973 (E_RNA)
where:
Base-Base interactions energy: -915.162
where: short stacking energy: -403.090
Base-Backbone interact. energy: -1.579
local terms energy: -387.956747
where:
bonds (distance) C4'-P energy: -59.500
bonds (distance) P-C4' energy: -83.055
flat angles C4'-P-C4' energy: -95.407
flat angles P-C4'-P energy: -40.447
tors. eta vs tors. theta energy: -109.548
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -1201.821795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.821795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.550026 (E_RNA)
where:
Base-Base interactions energy: -874.541
where: short stacking energy: -345.035
Base-Backbone interact. energy: -1.048
local terms energy: -331.960801
where:
bonds (distance) C4'-P energy: -62.842
bonds (distance) P-C4' energy: -74.041
flat angles C4'-P-C4' energy: -64.813
flat angles P-C4'-P energy: -46.106
tors. eta vs tors. theta energy: -84.158
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1679.034103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.034103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.759054 (E_RNA)
where:
Base-Base interactions energy: -1178.098
where: short stacking energy: -509.017
Base-Backbone interact. energy: 0.110
local terms energy: -502.770739
where:
bonds (distance) C4'-P energy: -82.012
bonds (distance) P-C4' energy: -99.854
flat angles C4'-P-C4' energy: -109.115
flat angles P-C4'-P energy: -70.592
tors. eta vs tors. theta energy: -141.197
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1614.553085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.553085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.000406 (E_RNA)
where:
Base-Base interactions energy: -1134.469
where: short stacking energy: -465.654
Base-Backbone interact. energy: -2.465
local terms energy: -479.066485
where:
bonds (distance) C4'-P energy: -92.179
bonds (distance) P-C4' energy: -84.694
flat angles C4'-P-C4' energy: -97.856
flat angles P-C4'-P energy: -71.284
tors. eta vs tors. theta energy: -133.054
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1604.988752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.252100 (E_RNA)
where:
Base-Base interactions energy: -1120.802
where: short stacking energy: -485.049
Base-Backbone interact. energy: -1.054
local terms energy: -484.395372
where:
bonds (distance) C4'-P energy: -91.300
bonds (distance) P-C4' energy: -79.520
flat angles C4'-P-C4' energy: -97.323
flat angles P-C4'-P energy: -68.965
tors. eta vs tors. theta energy: -147.287
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1535.999463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.999463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.333038 (E_RNA)
where:
Base-Base interactions energy: -1077.054
where: short stacking energy: -467.955
Base-Backbone interact. energy: -2.413
local terms energy: -458.865579
where:
bonds (distance) C4'-P energy: -77.312
bonds (distance) P-C4' energy: -90.213
flat angles C4'-P-C4' energy: -89.807
flat angles P-C4'-P energy: -67.764
tors. eta vs tors. theta energy: -133.769
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1465.985303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.985303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.964628 (E_RNA)
where:
Base-Base interactions energy: -1045.499
where: short stacking energy: -440.338
Base-Backbone interact. energy: -1.130
local terms energy: -421.335432
where:
bonds (distance) C4'-P energy: -64.200
bonds (distance) P-C4' energy: -79.882
flat angles C4'-P-C4' energy: -93.636
flat angles P-C4'-P energy: -67.035
tors. eta vs tors. theta energy: -116.582
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1418.576304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.576304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.952202 (E_RNA)
where:
Base-Base interactions energy: -998.095
where: short stacking energy: -416.552
Base-Backbone interact. energy: -0.127
local terms energy: -423.730110
where:
bonds (distance) C4'-P energy: -83.011
bonds (distance) P-C4' energy: -71.880
flat angles C4'-P-C4' energy: -93.139
flat angles P-C4'-P energy: -56.437
tors. eta vs tors. theta energy: -119.262
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1354.063228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.063228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.164898 (E_RNA)
where:
Base-Base interactions energy: -925.594
where: short stacking energy: -407.580
Base-Backbone interact. energy: -4.751
local terms energy: -426.820262
where:
bonds (distance) C4'-P energy: -74.753
bonds (distance) P-C4' energy: -86.327
flat angles C4'-P-C4' energy: -95.718
flat angles P-C4'-P energy: -61.391
tors. eta vs tors. theta energy: -108.630
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -1362.502709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.502709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.664444 (E_RNA)
where:
Base-Base interactions energy: -956.173
where: short stacking energy: -388.115
Base-Backbone interact. energy: -1.451
local terms energy: -407.040740
where:
bonds (distance) C4'-P energy: -79.396
bonds (distance) P-C4' energy: -73.773
flat angles C4'-P-C4' energy: -85.867
flat angles P-C4'-P energy: -59.080
tors. eta vs tors. theta energy: -108.925
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -1287.021458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.021458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.306766 (E_RNA)
where:
Base-Base interactions energy: -907.373
where: short stacking energy: -373.786
Base-Backbone interact. energy: -0.547
local terms energy: -381.386926
where:
bonds (distance) C4'-P energy: -77.111
bonds (distance) P-C4' energy: -81.479
flat angles C4'-P-C4' energy: -77.814
flat angles P-C4'-P energy: -46.016
tors. eta vs tors. theta energy: -98.967
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -1151.531791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.531791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.229656 (E_RNA)
where:
Base-Base interactions energy: -838.975
where: short stacking energy: -337.944
Base-Backbone interact. energy: -4.045
local terms energy: -315.210209
where:
bonds (distance) C4'-P energy: -60.942
bonds (distance) P-C4' energy: -63.576
flat angles C4'-P-C4' energy: -74.966
flat angles P-C4'-P energy: -32.678
tors. eta vs tors. theta energy: -83.049
Dist. restrs. and SS energy: 6.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1686.593658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.593658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.267410 (E_RNA)
where:
Base-Base interactions energy: -1181.989
where: short stacking energy: -509.713
Base-Backbone interact. energy: -3.227
local terms energy: -503.051402
where:
bonds (distance) C4'-P energy: -95.727
bonds (distance) P-C4' energy: -94.036
flat angles C4'-P-C4' energy: -99.890
flat angles P-C4'-P energy: -68.013
tors. eta vs tors. theta energy: -145.386
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1617.977889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.977889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.272575 (E_RNA)
where:
Base-Base interactions energy: -1149.973
where: short stacking energy: -505.281
Base-Backbone interact. energy: -0.656
local terms energy: -468.643389
where:
bonds (distance) C4'-P energy: -73.552
bonds (distance) P-C4' energy: -78.092
flat angles C4'-P-C4' energy: -104.398
flat angles P-C4'-P energy: -72.186
tors. eta vs tors. theta energy: -140.415
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1638.590751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.590751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.753954 (E_RNA)
where:
Base-Base interactions energy: -1130.642
where: short stacking energy: -474.438
Base-Backbone interact. energy: -1.571
local terms energy: -508.540822
where:
bonds (distance) C4'-P energy: -85.886
bonds (distance) P-C4' energy: -100.917
flat angles C4'-P-C4' energy: -104.655
flat angles P-C4'-P energy: -72.228
tors. eta vs tors. theta energy: -144.854
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1543.479074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.479074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.544835 (E_RNA)
where:
Base-Base interactions energy: -1060.214
where: short stacking energy: -450.636
Base-Backbone interact. energy: -2.319
local terms energy: -483.011879
where:
bonds (distance) C4'-P energy: -94.143
bonds (distance) P-C4' energy: -91.106
flat angles C4'-P-C4' energy: -98.669
flat angles P-C4'-P energy: -72.391
tors. eta vs tors. theta energy: -126.703
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1452.294859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.294859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.711025 (E_RNA)
where:
Base-Base interactions energy: -1017.753
where: short stacking energy: -432.215
Base-Backbone interact. energy: -2.649
local terms energy: -435.309644
where:
bonds (distance) C4'-P energy: -86.929
bonds (distance) P-C4' energy: -80.115
flat angles C4'-P-C4' energy: -92.015
flat angles P-C4'-P energy: -71.592
tors. eta vs tors. theta energy: -104.658
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1425.658841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.658841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.823598 (E_RNA)
where:
Base-Base interactions energy: -990.950
where: short stacking energy: -439.866
Base-Backbone interact. energy: -2.244
local terms energy: -433.630003
where:
bonds (distance) C4'-P energy: -86.734
bonds (distance) P-C4' energy: -83.278
flat angles C4'-P-C4' energy: -91.267
flat angles P-C4'-P energy: -51.795
tors. eta vs tors. theta energy: -120.555
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -1420.425650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.425650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.837150 (E_RNA)
where:
Base-Base interactions energy: -996.200
where: short stacking energy: -414.958
Base-Backbone interact. energy: -1.118
local terms energy: -425.519608
where:
bonds (distance) C4'-P energy: -78.534
bonds (distance) P-C4' energy: -82.488
flat angles C4'-P-C4' energy: -83.446
flat angles P-C4'-P energy: -60.983
tors. eta vs tors. theta energy: -120.068
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -1340.521669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.521669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.740640 (E_RNA)
where:
Base-Base interactions energy: -921.384
where: short stacking energy: -404.272
Base-Backbone interact. energy: 1.275
local terms energy: -423.632334
where:
bonds (distance) C4'-P energy: -80.841
bonds (distance) P-C4' energy: -85.886
flat angles C4'-P-C4' energy: -90.442
flat angles P-C4'-P energy: -59.633
tors. eta vs tors. theta energy: -106.830
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -1266.669576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.669576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.316015 (E_RNA)
where:
Base-Base interactions energy: -898.077
where: short stacking energy: -365.426
Base-Backbone interact. energy: -1.724
local terms energy: -369.515207
where:
bonds (distance) C4'-P energy: -64.788
bonds (distance) P-C4' energy: -61.507
flat angles C4'-P-C4' energy: -84.727
flat angles P-C4'-P energy: -57.931
tors. eta vs tors. theta energy: -100.561
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -1259.150075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.350879 (E_RNA)
where:
Base-Base interactions energy: -892.703
where: short stacking energy: -362.885
Base-Backbone interact. energy: -0.911
local terms energy: -367.736422
where:
bonds (distance) C4'-P energy: -75.064
bonds (distance) P-C4' energy: -64.629
flat angles C4'-P-C4' energy: -83.585
flat angles P-C4'-P energy: -49.923
tors. eta vs tors. theta energy: -94.534
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1684.042699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.042699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.608661 (E_RNA)
where:
Base-Base interactions energy: -1174.011
where: short stacking energy: -510.229
Base-Backbone interact. energy: -4.313
local terms energy: -508.284289
where:
bonds (distance) C4'-P energy: -85.626
bonds (distance) P-C4' energy: -94.537
flat angles C4'-P-C4' energy: -102.666
flat angles P-C4'-P energy: -74.736
tors. eta vs tors. theta energy: -150.720
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1628.949990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.952929 (E_RNA)
where:
Base-Base interactions energy: -1143.134
where: short stacking energy: -489.330
Base-Backbone interact. energy: -1.570
local terms energy: -486.249323
where:
bonds (distance) C4'-P energy: -76.565
bonds (distance) P-C4' energy: -93.258
flat angles C4'-P-C4' energy: -109.539
flat angles P-C4'-P energy: -68.120
tors. eta vs tors. theta energy: -138.767
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1584.968012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.968012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.818469 (E_RNA)
where:
Base-Base interactions energy: -1111.986
where: short stacking energy: -476.951
Base-Backbone interact. energy: -0.269
local terms energy: -474.563364
where:
bonds (distance) C4'-P energy: -84.956
bonds (distance) P-C4' energy: -88.861
flat angles C4'-P-C4' energy: -99.694
flat angles P-C4'-P energy: -66.003
tors. eta vs tors. theta energy: -135.049
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1528.478712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.478712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.284843 (E_RNA)
where:
Base-Base interactions energy: -1058.215
where: short stacking energy: -467.863
Base-Backbone interact. energy: -2.284
local terms energy: -468.786373
where:
bonds (distance) C4'-P energy: -85.988
bonds (distance) P-C4' energy: -76.894
flat angles C4'-P-C4' energy: -96.146
flat angles P-C4'-P energy: -80.295
tors. eta vs tors. theta energy: -129.464
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1489.629110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.629110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.047040 (E_RNA)
where:
Base-Base interactions energy: -1044.754
where: short stacking energy: -439.004
Base-Backbone interact. energy: -3.453
local terms energy: -442.839833
where:
bonds (distance) C4'-P energy: -78.265
bonds (distance) P-C4' energy: -86.851
flat angles C4'-P-C4' energy: -89.813
flat angles P-C4'-P energy: -67.610
tors. eta vs tors. theta energy: -120.301
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1412.887603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.887603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.163016 (E_RNA)
where:
Base-Base interactions energy: -993.832
where: short stacking energy: -425.158
Base-Backbone interact. energy: -2.502
local terms energy: -417.828203
where:
bonds (distance) C4'-P energy: -80.533
bonds (distance) P-C4' energy: -70.486
flat angles C4'-P-C4' energy: -71.722
flat angles P-C4'-P energy: -73.749
tors. eta vs tors. theta energy: -121.338
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1375.440148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.440148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.379542 (E_RNA)
where:
Base-Base interactions energy: -957.508
where: short stacking energy: -409.775
Base-Backbone interact. energy: -0.603
local terms energy: -418.268717
where:
bonds (distance) C4'-P energy: -85.780
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -103.643
flat angles P-C4'-P energy: -53.900
tors. eta vs tors. theta energy: -104.538
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -1342.157734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.157734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.675234 (E_RNA)
where:
Base-Base interactions energy: -940.660
where: short stacking energy: -404.865
Base-Backbone interact. energy: -1.239
local terms energy: -402.777048
where:
bonds (distance) C4'-P energy: -58.627
bonds (distance) P-C4' energy: -80.332
flat angles C4'-P-C4' energy: -88.014
flat angles P-C4'-P energy: -62.673
tors. eta vs tors. theta energy: -113.131
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -1241.300056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.300056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.543135 (E_RNA)
where:
Base-Base interactions energy: -865.926
where: short stacking energy: -375.511
Base-Backbone interact. energy: 0.236
local terms energy: -377.852862
where:
bonds (distance) C4'-P energy: -57.689
bonds (distance) P-C4' energy: -79.913
flat angles C4'-P-C4' energy: -87.394
flat angles P-C4'-P energy: -59.634
tors. eta vs tors. theta energy: -93.223
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -1235.000904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.000904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.503817 (E_RNA)
where:
Base-Base interactions energy: -871.366
where: short stacking energy: -364.272
Base-Backbone interact. energy: -1.126
local terms energy: -365.011752
where:
bonds (distance) C4'-P energy: -79.560
bonds (distance) P-C4' energy: -57.708
flat angles C4'-P-C4' energy: -81.136
flat angles P-C4'-P energy: -59.218
tors. eta vs tors. theta energy: -87.389
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1678.859240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.859240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.752477 (E_RNA)
where:
Base-Base interactions energy: -1173.324
where: short stacking energy: -497.436
Base-Backbone interact. energy: 0.831
local terms energy: -508.259792
where:
bonds (distance) C4'-P energy: -87.311
bonds (distance) P-C4' energy: -97.350
flat angles C4'-P-C4' energy: -112.429
flat angles P-C4'-P energy: -66.572
tors. eta vs tors. theta energy: -144.598
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1662.234564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.234564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.774444 (E_RNA)
where:
Base-Base interactions energy: -1155.405
where: short stacking energy: -501.891
Base-Backbone interact. energy: -2.845
local terms energy: -504.524434
where:
bonds (distance) C4'-P energy: -85.135
bonds (distance) P-C4' energy: -95.103
flat angles C4'-P-C4' energy: -109.988
flat angles P-C4'-P energy: -75.839
tors. eta vs tors. theta energy: -138.459
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1580.494157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.682894 (E_RNA)
where:
Base-Base interactions energy: -1122.522
where: short stacking energy: -484.039
Base-Backbone interact. energy: 0.221
local terms energy: -459.381518
where:
bonds (distance) C4'-P energy: -87.594
bonds (distance) P-C4' energy: -82.069
flat angles C4'-P-C4' energy: -100.773
flat angles P-C4'-P energy: -55.935
tors. eta vs tors. theta energy: -133.010
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1518.631526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.631526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.971411 (E_RNA)
where:
Base-Base interactions energy: -1046.775
where: short stacking energy: -453.137
Base-Backbone interact. energy: -1.026
local terms energy: -472.170784
where:
bonds (distance) C4'-P energy: -74.484
bonds (distance) P-C4' energy: -85.088
flat angles C4'-P-C4' energy: -101.333
flat angles P-C4'-P energy: -76.193
tors. eta vs tors. theta energy: -135.073
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1462.936123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.936123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.884566 (E_RNA)
where:
Base-Base interactions energy: -992.112
where: short stacking energy: -452.393
Base-Backbone interact. energy: -3.453
local terms energy: -469.319844
where:
bonds (distance) C4'-P energy: -77.848
bonds (distance) P-C4' energy: -99.116
flat angles C4'-P-C4' energy: -96.761
flat angles P-C4'-P energy: -73.377
tors. eta vs tors. theta energy: -122.217
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1423.719606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.719606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.756692 (E_RNA)
where:
Base-Base interactions energy: -992.132
where: short stacking energy: -432.847
Base-Backbone interact. energy: 0.942
local terms energy: -433.567373
where:
bonds (distance) C4'-P energy: -74.877
bonds (distance) P-C4' energy: -85.221
flat angles C4'-P-C4' energy: -84.840
flat angles P-C4'-P energy: -66.066
tors. eta vs tors. theta energy: -122.563
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -1385.753196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.753196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.526033 (E_RNA)
where:
Base-Base interactions energy: -969.617
where: short stacking energy: -438.656
Base-Backbone interact. energy: -2.235
local terms energy: -420.674133
where:
bonds (distance) C4'-P energy: -67.606
bonds (distance) P-C4' energy: -75.955
flat angles C4'-P-C4' energy: -94.833
flat angles P-C4'-P energy: -58.527
tors. eta vs tors. theta energy: -123.753
Dist. restrs. and SS energy: 6.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -1404.713695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.979323 (E_RNA)
where:
Base-Base interactions energy: -1009.247
where: short stacking energy: -404.690
Base-Backbone interact. energy: -0.401
local terms energy: -396.331008
where:
bonds (distance) C4'-P energy: -75.842
bonds (distance) P-C4' energy: -76.977
flat angles C4'-P-C4' energy: -85.846
flat angles P-C4'-P energy: -45.179
tors. eta vs tors. theta energy: -112.488
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -1256.099263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.099263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.630962 (E_RNA)
where:
Base-Base interactions energy: -905.847
where: short stacking energy: -371.043
Base-Backbone interact. energy: 0.432
local terms energy: -352.215722
where:
bonds (distance) C4'-P energy: -67.492
bonds (distance) P-C4' energy: -64.072
flat angles C4'-P-C4' energy: -87.776
flat angles P-C4'-P energy: -39.391
tors. eta vs tors. theta energy: -93.485
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -1244.947925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.439249 (E_RNA)
where:
Base-Base interactions energy: -877.737
where: short stacking energy: -370.456
Base-Backbone interact. energy: -0.228
local terms energy: -372.474016
where:
bonds (distance) C4'-P energy: -59.934
bonds (distance) P-C4' energy: -71.760
flat angles C4'-P-C4' energy: -96.427
flat angles P-C4'-P energy: -55.046
tors. eta vs tors. theta energy: -89.308
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1671.013633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.013633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.347882 (E_RNA)
where:
Base-Base interactions energy: -1158.613
where: short stacking energy: -504.531
Base-Backbone interact. energy: 1.404
local terms energy: -516.139746
where:
bonds (distance) C4'-P energy: -93.514
bonds (distance) P-C4' energy: -98.407
flat angles C4'-P-C4' energy: -113.299
flat angles P-C4'-P energy: -68.396
tors. eta vs tors. theta energy: -142.523
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1625.806509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.806509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.564664 (E_RNA)
where:
Base-Base interactions energy: -1144.117
where: short stacking energy: -491.461
Base-Backbone interact. energy: -2.436
local terms energy: -480.010892
where:
bonds (distance) C4'-P energy: -76.999
bonds (distance) P-C4' energy: -91.465
flat angles C4'-P-C4' energy: -101.606
flat angles P-C4'-P energy: -65.277
tors. eta vs tors. theta energy: -144.663
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1620.726902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.726902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.992616 (E_RNA)
where:
Base-Base interactions energy: -1126.725
where: short stacking energy: -494.127
Base-Backbone interact. energy: -0.089
local terms energy: -495.178630
where:
bonds (distance) C4'-P energy: -86.386
bonds (distance) P-C4' energy: -91.672
flat angles C4'-P-C4' energy: -100.709
flat angles P-C4'-P energy: -68.997
tors. eta vs tors. theta energy: -147.414
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1530.674721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.674721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.189539 (E_RNA)
where:
Base-Base interactions energy: -1043.545
where: short stacking energy: -444.497
Base-Backbone interact. energy: -1.574
local terms energy: -487.070637
where:
bonds (distance) C4'-P energy: -83.727
bonds (distance) P-C4' energy: -101.249
flat angles C4'-P-C4' energy: -99.230
flat angles P-C4'-P energy: -71.545
tors. eta vs tors. theta energy: -131.320
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1473.777765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.777765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.786717 (E_RNA)
where:
Base-Base interactions energy: -1051.389
where: short stacking energy: -445.624
Base-Backbone interact. energy: -0.280
local terms energy: -423.117644
where:
bonds (distance) C4'-P energy: -59.899
bonds (distance) P-C4' energy: -72.921
flat angles C4'-P-C4' energy: -96.173
flat angles P-C4'-P energy: -66.653
tors. eta vs tors. theta energy: -127.472
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -1435.235222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.235222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.184124 (E_RNA)
where:
Base-Base interactions energy: -1013.883
where: short stacking energy: -441.348
Base-Backbone interact. energy: -3.306
local terms energy: -419.995430
where:
bonds (distance) C4'-P energy: -61.592
bonds (distance) P-C4' energy: -88.450
flat angles C4'-P-C4' energy: -82.493
flat angles P-C4'-P energy: -65.502
tors. eta vs tors. theta energy: -121.958
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -1413.897932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.897932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.301759 (E_RNA)
where:
Base-Base interactions energy: -981.088
where: short stacking energy: -397.885
Base-Backbone interact. energy: -1.222
local terms energy: -433.991640
where:
bonds (distance) C4'-P energy: -78.262
bonds (distance) P-C4' energy: -83.455
flat angles C4'-P-C4' energy: -95.328
flat angles P-C4'-P energy: -48.275
tors. eta vs tors. theta energy: -128.671
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -1378.116866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.116866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.611800 (E_RNA)
where:
Base-Base interactions energy: -966.971
where: short stacking energy: -404.052
Base-Backbone interact. energy: 3.242
local terms energy: -417.883220
where:
bonds (distance) C4'-P energy: -64.224
bonds (distance) P-C4' energy: -76.858
flat angles C4'-P-C4' energy: -106.545
flat angles P-C4'-P energy: -63.892
tors. eta vs tors. theta energy: -106.364
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -1276.052190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.052190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.136534 (E_RNA)
where:
Base-Base interactions energy: -907.914
where: short stacking energy: -369.598
Base-Backbone interact. energy: -2.762
local terms energy: -368.461072
where:
bonds (distance) C4'-P energy: -73.407
bonds (distance) P-C4' energy: -63.317
flat angles C4'-P-C4' energy: -89.538
flat angles P-C4'-P energy: -38.524
tors. eta vs tors. theta energy: -103.675
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -1258.732111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.732111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.441786 (E_RNA)
where:
Base-Base interactions energy: -905.382
where: short stacking energy: -361.052
Base-Backbone interact. energy: 0.104
local terms energy: -355.163394
where:
bonds (distance) C4'-P energy: -77.531
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -79.120
flat angles P-C4'-P energy: -41.265
tors. eta vs tors. theta energy: -99.433
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1672.857567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.857567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.973669 (E_RNA)
where:
Base-Base interactions energy: -1179.962
where: short stacking energy: -505.260
Base-Backbone interact. energy: -1.542
local terms energy: -493.469825
where:
bonds (distance) C4'-P energy: -87.715
bonds (distance) P-C4' energy: -84.012
flat angles C4'-P-C4' energy: -100.737
flat angles P-C4'-P energy: -78.843
tors. eta vs tors. theta energy: -142.162
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1631.458466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.458466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.559522 (E_RNA)
where:
Base-Base interactions energy: -1150.414
where: short stacking energy: -489.643
Base-Backbone interact. energy: 2.197
local terms energy: -485.343146
where:
bonds (distance) C4'-P energy: -76.203
bonds (distance) P-C4' energy: -96.838
flat angles C4'-P-C4' energy: -104.003
flat angles P-C4'-P energy: -67.701
tors. eta vs tors. theta energy: -140.598
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1577.270685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.270685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.458040 (E_RNA)
where:
Base-Base interactions energy: -1085.260
where: short stacking energy: -469.128
Base-Backbone interact. energy: -5.445
local terms energy: -488.752933
where:
bonds (distance) C4'-P energy: -86.490
bonds (distance) P-C4' energy: -90.758
flat angles C4'-P-C4' energy: -109.031
flat angles P-C4'-P energy: -65.949
tors. eta vs tors. theta energy: -136.525
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1507.426447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.426447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.847228 (E_RNA)
where:
Base-Base interactions energy: -1056.491
where: short stacking energy: -449.147
Base-Backbone interact. energy: 1.313
local terms energy: -453.668750
where:
bonds (distance) C4'-P energy: -79.668
bonds (distance) P-C4' energy: -77.565
flat angles C4'-P-C4' energy: -101.710
flat angles P-C4'-P energy: -72.411
tors. eta vs tors. theta energy: -122.314
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1480.408049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.408049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.231133 (E_RNA)
where:
Base-Base interactions energy: -1049.862
where: short stacking energy: -441.459
Base-Backbone interact. energy: -2.430
local terms energy: -429.939416
where:
bonds (distance) C4'-P energy: -78.943
bonds (distance) P-C4' energy: -74.890
flat angles C4'-P-C4' energy: -94.499
flat angles P-C4'-P energy: -66.162
tors. eta vs tors. theta energy: -115.446
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1438.965901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.965901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.733493 (E_RNA)
where:
Base-Base interactions energy: -1024.124
where: short stacking energy: -440.035
Base-Backbone interact. energy: -2.194
local terms energy: -413.415411
where:
bonds (distance) C4'-P energy: -79.847
bonds (distance) P-C4' energy: -60.667
flat angles C4'-P-C4' energy: -95.655
flat angles P-C4'-P energy: -59.290
tors. eta vs tors. theta energy: -117.957
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -1363.257940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.257940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.299742 (E_RNA)
where:
Base-Base interactions energy: -950.508
where: short stacking energy: -390.871
Base-Backbone interact. energy: 8.129
local terms energy: -422.921040
where:
bonds (distance) C4'-P energy: -79.228
bonds (distance) P-C4' energy: -80.510
flat angles C4'-P-C4' energy: -95.616
flat angles P-C4'-P energy: -65.373
tors. eta vs tors. theta energy: -102.194
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -1359.475310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.475310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.553715 (E_RNA)
where:
Base-Base interactions energy: -937.308
where: short stacking energy: -391.310
Base-Backbone interact. energy: 0.380
local terms energy: -424.626334
where:
bonds (distance) C4'-P energy: -79.580
bonds (distance) P-C4' energy: -88.886
flat angles C4'-P-C4' energy: -89.931
flat angles P-C4'-P energy: -52.657
tors. eta vs tors. theta energy: -113.571
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -1283.034662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.034662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.980083 (E_RNA)
where:
Base-Base interactions energy: -923.752
where: short stacking energy: -392.071
Base-Backbone interact. energy: 3.559
local terms energy: -365.787270
where:
bonds (distance) C4'-P energy: -62.748
bonds (distance) P-C4' energy: -76.930
flat angles C4'-P-C4' energy: -81.394
flat angles P-C4'-P energy: -52.936
tors. eta vs tors. theta energy: -91.780
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -1235.301326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.301326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.348364 (E_RNA)
where:
Base-Base interactions energy: -905.642
where: short stacking energy: -370.864
Base-Backbone interact. energy: 2.247
local terms energy: -335.953648
where:
bonds (distance) C4'-P energy: -53.881
bonds (distance) P-C4' energy: -69.822
flat angles C4'-P-C4' energy: -84.154
flat angles P-C4'-P energy: -35.919
tors. eta vs tors. theta energy: -92.178
Dist. restrs. and SS energy: 4.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1674.312348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.312348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.077230 (E_RNA)
where:
Base-Base interactions energy: -1172.627
where: short stacking energy: -524.362
Base-Backbone interact. energy: -0.340
local terms energy: -503.110127
where:
bonds (distance) C4'-P energy: -90.780
bonds (distance) P-C4' energy: -71.126
flat angles C4'-P-C4' energy: -106.073
flat angles P-C4'-P energy: -79.849
tors. eta vs tors. theta energy: -155.282
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1652.537434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.537434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.735431 (E_RNA)
where:
Base-Base interactions energy: -1155.158
where: short stacking energy: -507.569
Base-Backbone interact. energy: -1.382
local terms energy: -498.195392
where:
bonds (distance) C4'-P energy: -95.021
bonds (distance) P-C4' energy: -88.111
flat angles C4'-P-C4' energy: -100.822
flat angles P-C4'-P energy: -74.501
tors. eta vs tors. theta energy: -139.740
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1569.717660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.693704 (E_RNA)
where:
Base-Base interactions energy: -1115.977
where: short stacking energy: -443.873
Base-Backbone interact. energy: -3.942
local terms energy: -451.774383
where:
bonds (distance) C4'-P energy: -74.644
bonds (distance) P-C4' energy: -90.433
flat angles C4'-P-C4' energy: -95.957
flat angles P-C4'-P energy: -64.358
tors. eta vs tors. theta energy: -126.382
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1543.930122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.930122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.183350 (E_RNA)
where:
Base-Base interactions energy: -1069.307
where: short stacking energy: -475.886
Base-Backbone interact. energy: -1.228
local terms energy: -475.648220
where:
bonds (distance) C4'-P energy: -85.765
bonds (distance) P-C4' energy: -95.341
flat angles C4'-P-C4' energy: -100.880
flat angles P-C4'-P energy: -53.928
tors. eta vs tors. theta energy: -139.733
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1477.181372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.181372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.237912 (E_RNA)
where:
Base-Base interactions energy: -1036.702
where: short stacking energy: -439.653
Base-Backbone interact. energy: -2.876
local terms energy: -440.659878
where:
bonds (distance) C4'-P energy: -86.950
bonds (distance) P-C4' energy: -84.369
flat angles C4'-P-C4' energy: -84.281
flat angles P-C4'-P energy: -60.517
tors. eta vs tors. theta energy: -124.542
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1448.859030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.859030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.952901 (E_RNA)
where:
Base-Base interactions energy: -1008.496
where: short stacking energy: -448.397
Base-Backbone interact. energy: -1.773
local terms energy: -442.683468
where:
bonds (distance) C4'-P energy: -65.400
bonds (distance) P-C4' energy: -86.510
flat angles C4'-P-C4' energy: -97.464
flat angles P-C4'-P energy: -66.637
tors. eta vs tors. theta energy: -126.674
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -1390.529039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.529039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.423445 (E_RNA)
where:
Base-Base interactions energy: -975.273
where: short stacking energy: -447.907
Base-Backbone interact. energy: -0.498
local terms energy: -417.651994
where:
bonds (distance) C4'-P energy: -68.311
bonds (distance) P-C4' energy: -77.773
flat angles C4'-P-C4' energy: -85.883
flat angles P-C4'-P energy: -55.820
tors. eta vs tors. theta energy: -129.864
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -1328.685607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.685607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.766201 (E_RNA)
where:
Base-Base interactions energy: -938.247
where: short stacking energy: -386.810
Base-Backbone interact. energy: 1.942
local terms energy: -394.461478
where:
bonds (distance) C4'-P energy: -79.048
bonds (distance) P-C4' energy: -86.597
flat angles C4'-P-C4' energy: -78.511
flat angles P-C4'-P energy: -48.662
tors. eta vs tors. theta energy: -101.644
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -1276.596887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.596887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.241448 (E_RNA)
where:
Base-Base interactions energy: -888.647
where: short stacking energy: -378.768
Base-Backbone interact. energy: -0.328
local terms energy: -389.266031
where:
bonds (distance) C4'-P energy: -61.153
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -95.301
flat angles P-C4'-P energy: -47.471
tors. eta vs tors. theta energy: -103.929
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -1222.492730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.492730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.891546 (E_RNA)
where:
Base-Base interactions energy: -900.117
where: short stacking energy: -374.015
Base-Backbone interact. energy: -1.519
local terms energy: -323.255405
where:
bonds (distance) C4'-P energy: -49.079
bonds (distance) P-C4' energy: -58.993
flat angles C4'-P-C4' energy: -77.937
flat angles P-C4'-P energy: -41.892
tors. eta vs tors. theta energy: -95.354
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1662.631884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.631884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.548870 (E_RNA)
where:
Base-Base interactions energy: -1139.280
where: short stacking energy: -501.312
Base-Backbone interact. energy: -1.418
local terms energy: -523.850169
where:
bonds (distance) C4'-P energy: -90.910
bonds (distance) P-C4' energy: -102.040
flat angles C4'-P-C4' energy: -102.801
flat angles P-C4'-P energy: -78.210
tors. eta vs tors. theta energy: -149.889
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1646.319744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.319744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.643378 (E_RNA)
where:
Base-Base interactions energy: -1146.048
where: short stacking energy: -497.420
Base-Backbone interact. energy: -1.344
local terms energy: -502.251879
where:
bonds (distance) C4'-P energy: -98.487
bonds (distance) P-C4' energy: -89.763
flat angles C4'-P-C4' energy: -105.716
flat angles P-C4'-P energy: -67.880
tors. eta vs tors. theta energy: -140.406
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1565.974685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.974685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.467593 (E_RNA)
where:
Base-Base interactions energy: -1105.896
where: short stacking energy: -448.200
Base-Backbone interact. energy: -0.848
local terms energy: -461.723750
where:
bonds (distance) C4'-P energy: -73.927
bonds (distance) P-C4' energy: -98.480
flat angles C4'-P-C4' energy: -90.082
flat angles P-C4'-P energy: -71.573
tors. eta vs tors. theta energy: -127.662
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1532.657827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.657827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.983666 (E_RNA)
where:
Base-Base interactions energy: -1059.359
where: short stacking energy: -460.052
Base-Backbone interact. energy: -2.082
local terms energy: -473.542392
where:
bonds (distance) C4'-P energy: -73.938
bonds (distance) P-C4' energy: -83.592
flat angles C4'-P-C4' energy: -109.546
flat angles P-C4'-P energy: -67.719
tors. eta vs tors. theta energy: -138.748
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1488.058997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.058997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.576594 (E_RNA)
where:
Base-Base interactions energy: -1052.543
where: short stacking energy: -439.607
Base-Backbone interact. energy: -2.014
local terms energy: -437.019087
where:
bonds (distance) C4'-P energy: -87.790
bonds (distance) P-C4' energy: -79.044
flat angles C4'-P-C4' energy: -89.781
flat angles P-C4'-P energy: -60.736
tors. eta vs tors. theta energy: -119.668
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1432.370821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.370821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.330732 (E_RNA)
where:
Base-Base interactions energy: -1017.892
where: short stacking energy: -444.006
Base-Backbone interact. energy: -0.813
local terms energy: -415.626526
where:
bonds (distance) C4'-P energy: -58.213
bonds (distance) P-C4' energy: -75.699
flat angles C4'-P-C4' energy: -91.847
flat angles P-C4'-P energy: -66.136
tors. eta vs tors. theta energy: -123.731
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -1392.635329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.635329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.915083 (E_RNA)
where:
Base-Base interactions energy: -980.325
where: short stacking energy: -411.639
Base-Backbone interact. energy: -0.450
local terms energy: -415.140882
where:
bonds (distance) C4'-P energy: -73.174
bonds (distance) P-C4' energy: -86.566
flat angles C4'-P-C4' energy: -87.905
flat angles P-C4'-P energy: -60.189
tors. eta vs tors. theta energy: -107.307
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -1353.837700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.066749 (E_RNA)
where:
Base-Base interactions energy: -948.871
where: short stacking energy: -392.997
Base-Backbone interact. energy: -2.031
local terms energy: -405.164310
where:
bonds (distance) C4'-P energy: -74.043
bonds (distance) P-C4' energy: -79.233
flat angles C4'-P-C4' energy: -88.531
flat angles P-C4'-P energy: -50.318
tors. eta vs tors. theta energy: -113.039
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -1276.532930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.532930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.002746 (E_RNA)
where:
Base-Base interactions energy: -890.812
where: short stacking energy: -363.107
Base-Backbone interact. energy: -0.933
local terms energy: -388.258144
where:
bonds (distance) C4'-P energy: -74.803
bonds (distance) P-C4' energy: -62.664
flat angles C4'-P-C4' energy: -91.823
flat angles P-C4'-P energy: -59.379
tors. eta vs tors. theta energy: -99.589
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -1227.809684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.591234 (E_RNA)
where:
Base-Base interactions energy: -873.047
where: short stacking energy: -349.079
Base-Backbone interact. energy: 2.783
local terms energy: -360.327542
where:
bonds (distance) C4'-P energy: -69.130
bonds (distance) P-C4' energy: -64.637
flat angles C4'-P-C4' energy: -79.318
flat angles P-C4'-P energy: -53.635
tors. eta vs tors. theta energy: -93.608
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1687.950272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.950272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.944780 (E_RNA)
where:
Base-Base interactions energy: -1186.618
where: short stacking energy: -512.900
Base-Backbone interact. energy: -2.410
local terms energy: -500.916164
where:
bonds (distance) C4'-P energy: -79.067
bonds (distance) P-C4' energy: -99.789
flat angles C4'-P-C4' energy: -108.631
flat angles P-C4'-P energy: -62.541
tors. eta vs tors. theta energy: -150.888
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1629.381075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.381075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.100698 (E_RNA)
where:
Base-Base interactions energy: -1136.398
where: short stacking energy: -459.375
Base-Backbone interact. energy: -0.398
local terms energy: -494.304492
where:
bonds (distance) C4'-P energy: -88.850
bonds (distance) P-C4' energy: -98.381
flat angles C4'-P-C4' energy: -94.206
flat angles P-C4'-P energy: -78.524
tors. eta vs tors. theta energy: -134.343
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1594.826996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.826996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.549335 (E_RNA)
where:
Base-Base interactions energy: -1123.415
where: short stacking energy: -479.704
Base-Backbone interact. energy: 0.145
local terms energy: -473.279210
where:
bonds (distance) C4'-P energy: -80.226
bonds (distance) P-C4' energy: -83.917
flat angles C4'-P-C4' energy: -107.950
flat angles P-C4'-P energy: -67.356
tors. eta vs tors. theta energy: -133.831
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1539.752818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.752818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.073681 (E_RNA)
where:
Base-Base interactions energy: -1098.442
where: short stacking energy: -461.507
Base-Backbone interact. energy: -1.615
local terms energy: -441.016515
where:
bonds (distance) C4'-P energy: -84.433
bonds (distance) P-C4' energy: -75.829
flat angles C4'-P-C4' energy: -93.477
flat angles P-C4'-P energy: -59.682
tors. eta vs tors. theta energy: -127.596
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1472.815618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.815618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.134209 (E_RNA)
where:
Base-Base interactions energy: -1033.995
where: short stacking energy: -458.441
Base-Backbone interact. energy: 1.748
local terms energy: -441.887445
where:
bonds (distance) C4'-P energy: -69.785
bonds (distance) P-C4' energy: -83.791
flat angles C4'-P-C4' energy: -103.736
flat angles P-C4'-P energy: -57.738
tors. eta vs tors. theta energy: -126.838
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1415.882130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.882130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.463930 (E_RNA)
where:
Base-Base interactions energy: -979.354
where: short stacking energy: -420.839
Base-Backbone interact. energy: -0.116
local terms energy: -438.993434
where:
bonds (distance) C4'-P energy: -69.004
bonds (distance) P-C4' energy: -85.508
flat angles C4'-P-C4' energy: -97.980
flat angles P-C4'-P energy: -73.906
tors. eta vs tors. theta energy: -112.595
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -1394.939812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.939812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.698254 (E_RNA)
where:
Base-Base interactions energy: -964.759
where: short stacking energy: -424.366
Base-Backbone interact. energy: -0.901
local terms energy: -434.038386
where:
bonds (distance) C4'-P energy: -81.310
bonds (distance) P-C4' energy: -84.749
flat angles C4'-P-C4' energy: -90.871
flat angles P-C4'-P energy: -62.705
tors. eta vs tors. theta energy: -114.403
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -1312.494251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.494251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.098589 (E_RNA)
where:
Base-Base interactions energy: -914.539
where: short stacking energy: -381.005
Base-Backbone interact. energy: -0.595
local terms energy: -401.964438
where:
bonds (distance) C4'-P energy: -70.155
bonds (distance) P-C4' energy: -72.118
flat angles C4'-P-C4' energy: -81.366
flat angles P-C4'-P energy: -70.500
tors. eta vs tors. theta energy: -107.825
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -1273.075501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.075501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.746515 (E_RNA)
where:
Base-Base interactions energy: -927.675
where: short stacking energy: -396.098
Base-Backbone interact. energy: -1.577
local terms energy: -347.494654
where:
bonds (distance) C4'-P energy: -64.462
bonds (distance) P-C4' energy: -53.123
flat angles C4'-P-C4' energy: -75.125
flat angles P-C4'-P energy: -47.357
tors. eta vs tors. theta energy: -107.428
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -1223.629624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.629624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.746341 (E_RNA)
where:
Base-Base interactions energy: -884.816
where: short stacking energy: -349.310
Base-Backbone interact. energy: 1.145
local terms energy: -342.075415
where:
bonds (distance) C4'-P energy: -68.823
bonds (distance) P-C4' energy: -73.221
flat angles C4'-P-C4' energy: -70.370
flat angles P-C4'-P energy: -42.862
tors. eta vs tors. theta energy: -86.801
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1665.502364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.502364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.283432 (E_RNA)
where:
Base-Base interactions energy: -1163.183
where: short stacking energy: -507.151
Base-Backbone interact. energy: -1.604
local terms energy: -502.496270
where:
bonds (distance) C4'-P energy: -87.079
bonds (distance) P-C4' energy: -93.725
flat angles C4'-P-C4' energy: -98.600
flat angles P-C4'-P energy: -73.871
tors. eta vs tors. theta energy: -149.222
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1614.874098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.874098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.080554 (E_RNA)
where:
Base-Base interactions energy: -1125.553
where: short stacking energy: -486.832
Base-Backbone interact. energy: -0.925
local terms energy: -489.602514
where:
bonds (distance) C4'-P energy: -81.551
bonds (distance) P-C4' energy: -89.959
flat angles C4'-P-C4' energy: -105.863
flat angles P-C4'-P energy: -76.114
tors. eta vs tors. theta energy: -136.117
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1572.263628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.263628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.248265 (E_RNA)
where:
Base-Base interactions energy: -1083.030
where: short stacking energy: -448.847
Base-Backbone interact. energy: -1.050
local terms energy: -489.168358
where:
bonds (distance) C4'-P energy: -83.899
bonds (distance) P-C4' energy: -97.129
flat angles C4'-P-C4' energy: -100.988
flat angles P-C4'-P energy: -76.395
tors. eta vs tors. theta energy: -130.758
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1537.620843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.620843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.397469 (E_RNA)
where:
Base-Base interactions energy: -1068.359
where: short stacking energy: -452.614
Base-Backbone interact. energy: -3.411
local terms energy: -467.627294
where:
bonds (distance) C4'-P energy: -94.839
bonds (distance) P-C4' energy: -86.645
flat angles C4'-P-C4' energy: -88.958
flat angles P-C4'-P energy: -69.025
tors. eta vs tors. theta energy: -128.160
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1475.689105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.689105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.773298 (E_RNA)
where:
Base-Base interactions energy: -1017.781
where: short stacking energy: -434.071
Base-Backbone interact. energy: -1.966
local terms energy: -458.026268
where:
bonds (distance) C4'-P energy: -94.653
bonds (distance) P-C4' energy: -85.478
flat angles C4'-P-C4' energy: -97.334
flat angles P-C4'-P energy: -62.343
tors. eta vs tors. theta energy: -118.219
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1426.984436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.984436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.314303 (E_RNA)
where:
Base-Base interactions energy: -1008.799
where: short stacking energy: -400.841
Base-Backbone interact. energy: -2.528
local terms energy: -416.987459
where:
bonds (distance) C4'-P energy: -84.373
bonds (distance) P-C4' energy: -65.570
flat angles C4'-P-C4' energy: -90.825
flat angles P-C4'-P energy: -64.354
tors. eta vs tors. theta energy: -111.867
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -1406.014880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.014880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.950266 (E_RNA)
where:
Base-Base interactions energy: -984.254
where: short stacking energy: -405.279
Base-Backbone interact. energy: 1.090
local terms energy: -425.785616
where:
bonds (distance) C4'-P energy: -71.572
bonds (distance) P-C4' energy: -84.020
flat angles C4'-P-C4' energy: -89.356
flat angles P-C4'-P energy: -60.614
tors. eta vs tors. theta energy: -120.224
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -1349.377991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.377991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.263986 (E_RNA)
where:
Base-Base interactions energy: -923.597
where: short stacking energy: -390.192
Base-Backbone interact. energy: -0.261
local terms energy: -428.405658
where:
bonds (distance) C4'-P energy: -77.014
bonds (distance) P-C4' energy: -86.562
flat angles C4'-P-C4' energy: -93.431
flat angles P-C4'-P energy: -60.645
tors. eta vs tors. theta energy: -110.754
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -1296.583194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.583194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.442743 (E_RNA)
where:
Base-Base interactions energy: -927.525
where: short stacking energy: -383.888
Base-Backbone interact. energy: -1.234
local terms energy: -370.683930
where:
bonds (distance) C4'-P energy: -72.852
bonds (distance) P-C4' energy: -73.362
flat angles C4'-P-C4' energy: -76.270
flat angles P-C4'-P energy: -38.302
tors. eta vs tors. theta energy: -109.898
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -1221.317990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.317990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.927177 (E_RNA)
where:
Base-Base interactions energy: -873.450
where: short stacking energy: -355.067
Base-Backbone interact. energy: 2.822
local terms energy: -357.298476
where:
bonds (distance) C4'-P energy: -67.648
bonds (distance) P-C4' energy: -58.831
flat angles C4'-P-C4' energy: -83.386
flat angles P-C4'-P energy: -54.219
tors. eta vs tors. theta energy: -93.214
Dist. restrs. and SS energy: 6.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1674.082122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.082122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.190046 (E_RNA)
where:
Base-Base interactions energy: -1177.919
where: short stacking energy: -511.159
Base-Backbone interact. energy: -2.321
local terms energy: -495.949998
where:
bonds (distance) C4'-P energy: -85.463
bonds (distance) P-C4' energy: -85.401
flat angles C4'-P-C4' energy: -107.158
flat angles P-C4'-P energy: -75.739
tors. eta vs tors. theta energy: -142.189
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1639.671197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.671197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.951316 (E_RNA)
where:
Base-Base interactions energy: -1172.593
where: short stacking energy: -488.204
Base-Backbone interact. energy: -0.983
local terms energy: -468.375636
where:
bonds (distance) C4'-P energy: -82.974
bonds (distance) P-C4' energy: -91.116
flat angles C4'-P-C4' energy: -93.223
flat angles P-C4'-P energy: -66.803
tors. eta vs tors. theta energy: -134.261
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1570.588648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.588648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.389813 (E_RNA)
where:
Base-Base interactions energy: -1093.301
where: short stacking energy: -473.392
Base-Backbone interact. energy: -2.596
local terms energy: -476.492394
where:
bonds (distance) C4'-P energy: -84.613
bonds (distance) P-C4' energy: -88.734
flat angles C4'-P-C4' energy: -108.879
flat angles P-C4'-P energy: -51.690
tors. eta vs tors. theta energy: -142.577
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1551.002909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.002909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.349815 (E_RNA)
where:
Base-Base interactions energy: -1083.558
where: short stacking energy: -480.663
Base-Backbone interact. energy: -3.640
local terms energy: -465.152247
where:
bonds (distance) C4'-P energy: -76.366
bonds (distance) P-C4' energy: -92.494
flat angles C4'-P-C4' energy: -96.983
flat angles P-C4'-P energy: -66.882
tors. eta vs tors. theta energy: -132.427
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1460.565264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.565264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.347170 (E_RNA)
where:
Base-Base interactions energy: -1011.031
where: short stacking energy: -437.113
Base-Backbone interact. energy: -0.291
local terms energy: -451.025795
where:
bonds (distance) C4'-P energy: -84.236
bonds (distance) P-C4' energy: -86.681
flat angles C4'-P-C4' energy: -97.657
flat angles P-C4'-P energy: -56.821
tors. eta vs tors. theta energy: -125.631
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1397.498482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.498482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.120905 (E_RNA)
where:
Base-Base interactions energy: -955.229
where: short stacking energy: -391.933
Base-Backbone interact. energy: -0.192
local terms energy: -444.700483
where:
bonds (distance) C4'-P energy: -82.407
bonds (distance) P-C4' energy: -85.786
flat angles C4'-P-C4' energy: -91.683
flat angles P-C4'-P energy: -71.474
tors. eta vs tors. theta energy: -113.350
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1383.567265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.567265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.740041 (E_RNA)
where:
Base-Base interactions energy: -977.624
where: short stacking energy: -443.867
Base-Backbone interact. energy: -0.947
local terms energy: -407.168816
where:
bonds (distance) C4'-P energy: -76.055
bonds (distance) P-C4' energy: -67.667
flat angles C4'-P-C4' energy: -85.321
flat angles P-C4'-P energy: -54.235
tors. eta vs tors. theta energy: -123.890
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -1338.542976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.542976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.306657 (E_RNA)
where:
Base-Base interactions energy: -937.011
where: short stacking energy: -405.897
Base-Backbone interact. energy: 0.973
local terms energy: -406.268468
where:
bonds (distance) C4'-P energy: -54.583
bonds (distance) P-C4' energy: -77.461
flat angles C4'-P-C4' energy: -97.127
flat angles P-C4'-P energy: -60.034
tors. eta vs tors. theta energy: -117.064
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -1282.312168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.312168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.930051 (E_RNA)
where:
Base-Base interactions energy: -907.922
where: short stacking energy: -399.173
Base-Backbone interact. energy: -1.400
local terms energy: -374.608094
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -67.730
flat angles C4'-P-C4' energy: -84.661
flat angles P-C4'-P energy: -51.469
tors. eta vs tors. theta energy: -107.817
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -1253.172274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.172274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.132303 (E_RNA)
where:
Base-Base interactions energy: -882.369
where: short stacking energy: -349.881
Base-Backbone interact. energy: -2.116
local terms energy: -370.647843
where:
bonds (distance) C4'-P energy: -57.695
bonds (distance) P-C4' energy: -86.001
flat angles C4'-P-C4' energy: -87.732
flat angles P-C4'-P energy: -45.172
tors. eta vs tors. theta energy: -94.047
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1658.976777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.976777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.183578 (E_RNA)
where:
Base-Base interactions energy: -1156.437
where: short stacking energy: -506.917
Base-Backbone interact. energy: -0.045
local terms energy: -503.701147
where:
bonds (distance) C4'-P energy: -89.110
bonds (distance) P-C4' energy: -91.847
flat angles C4'-P-C4' energy: -106.944
flat angles P-C4'-P energy: -72.913
tors. eta vs tors. theta energy: -142.887
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1649.720847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.720847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.777803 (E_RNA)
where:
Base-Base interactions energy: -1141.222
where: short stacking energy: -485.730
Base-Backbone interact. energy: 0.646
local terms energy: -510.201912
where:
bonds (distance) C4'-P energy: -92.876
bonds (distance) P-C4' energy: -92.647
flat angles C4'-P-C4' energy: -106.043
flat angles P-C4'-P energy: -77.966
tors. eta vs tors. theta energy: -140.670
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1575.409823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.409823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.795144 (E_RNA)
where:
Base-Base interactions energy: -1092.654
where: short stacking energy: -490.562
Base-Backbone interact. energy: -2.213
local terms energy: -481.927894
where:
bonds (distance) C4'-P energy: -85.021
bonds (distance) P-C4' energy: -90.202
flat angles C4'-P-C4' energy: -103.564
flat angles P-C4'-P energy: -63.112
tors. eta vs tors. theta energy: -140.030
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1498.472285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.472285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.024637 (E_RNA)
where:
Base-Base interactions energy: -1049.512
where: short stacking energy: -431.738
Base-Backbone interact. energy: -1.859
local terms energy: -448.652914
where:
bonds (distance) C4'-P energy: -75.600
bonds (distance) P-C4' energy: -87.212
flat angles C4'-P-C4' energy: -94.674
flat angles P-C4'-P energy: -67.400
tors. eta vs tors. theta energy: -123.767
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1462.429880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.429880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.822116 (E_RNA)
where:
Base-Base interactions energy: -1023.446
where: short stacking energy: -427.080
Base-Backbone interact. energy: 0.687
local terms energy: -441.063997
where:
bonds (distance) C4'-P energy: -83.671
bonds (distance) P-C4' energy: -77.496
flat angles C4'-P-C4' energy: -103.645
flat angles P-C4'-P energy: -59.774
tors. eta vs tors. theta energy: -116.478
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1423.823098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.823098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.503980 (E_RNA)
where:
Base-Base interactions energy: -1004.090
where: short stacking energy: -434.632
Base-Backbone interact. energy: -2.182
local terms energy: -419.232520
where:
bonds (distance) C4'-P energy: -74.520
bonds (distance) P-C4' energy: -71.646
flat angles C4'-P-C4' energy: -86.056
flat angles P-C4'-P energy: -65.396
tors. eta vs tors. theta energy: -121.614
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -1365.890803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.890803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.494101 (E_RNA)
where:
Base-Base interactions energy: -960.011
where: short stacking energy: -390.616
Base-Backbone interact. energy: -4.187
local terms energy: -404.296776
where:
bonds (distance) C4'-P energy: -68.857
bonds (distance) P-C4' energy: -91.717
flat angles C4'-P-C4' energy: -87.225
flat angles P-C4'-P energy: -50.618
tors. eta vs tors. theta energy: -105.880
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -1339.342063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.342063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.738299 (E_RNA)
where:
Base-Base interactions energy: -941.666
where: short stacking energy: -408.178
Base-Backbone interact. energy: 3.992
local terms energy: -403.064948
where:
bonds (distance) C4'-P energy: -80.268
bonds (distance) P-C4' energy: -77.923
flat angles C4'-P-C4' energy: -92.565
flat angles P-C4'-P energy: -51.163
tors. eta vs tors. theta energy: -101.146
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -1264.700875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.700875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.951473 (E_RNA)
where:
Base-Base interactions energy: -897.840
where: short stacking energy: -372.373
Base-Backbone interact. energy: -1.173
local terms energy: -369.938736
where:
bonds (distance) C4'-P energy: -76.362
bonds (distance) P-C4' energy: -65.859
flat angles C4'-P-C4' energy: -83.070
flat angles P-C4'-P energy: -53.083
tors. eta vs tors. theta energy: -91.565
Dist. restrs. and SS energy: 4.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -1228.762391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.762391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.168038 (E_RNA)
where:
Base-Base interactions energy: -854.498
where: short stacking energy: -355.416
Base-Backbone interact. energy: -2.517
local terms energy: -375.152741
where:
bonds (distance) C4'-P energy: -64.476
bonds (distance) P-C4' energy: -71.883
flat angles C4'-P-C4' energy: -78.430
flat angles P-C4'-P energy: -54.940
tors. eta vs tors. theta energy: -105.424
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1680.554446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.554446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.488594 (E_RNA)
where:
Base-Base interactions energy: -1179.050
where: short stacking energy: -504.249
Base-Backbone interact. energy: -1.920
local terms energy: -501.518148
where:
bonds (distance) C4'-P energy: -84.024
bonds (distance) P-C4' energy: -95.347
flat angles C4'-P-C4' energy: -100.837
flat angles P-C4'-P energy: -83.742
tors. eta vs tors. theta energy: -137.569
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1610.914685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.914685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.788224 (E_RNA)
where:
Base-Base interactions energy: -1139.906
where: short stacking energy: -501.673
Base-Backbone interact. energy: -0.828
local terms energy: -473.054668
where:
bonds (distance) C4'-P energy: -80.866
bonds (distance) P-C4' energy: -77.252
flat angles C4'-P-C4' energy: -104.136
flat angles P-C4'-P energy: -63.533
tors. eta vs tors. theta energy: -147.266
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1539.737375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.737375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.710792 (E_RNA)
where:
Base-Base interactions energy: -1077.918
where: short stacking energy: -442.292
Base-Backbone interact. energy: -0.694
local terms energy: -463.099075
where:
bonds (distance) C4'-P energy: -80.142
bonds (distance) P-C4' energy: -80.922
flat angles C4'-P-C4' energy: -104.358
flat angles P-C4'-P energy: -72.353
tors. eta vs tors. theta energy: -125.324
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1468.191385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.191385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.635233 (E_RNA)
where:
Base-Base interactions energy: -1036.636
where: short stacking energy: -442.856
Base-Backbone interact. energy: -1.528
local terms energy: -431.471302
where:
bonds (distance) C4'-P energy: -80.178
bonds (distance) P-C4' energy: -83.654
flat angles C4'-P-C4' energy: -92.340
flat angles P-C4'-P energy: -57.315
tors. eta vs tors. theta energy: -117.984
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1474.982290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.982290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.177880 (E_RNA)
where:
Base-Base interactions energy: -1017.034
where: short stacking energy: -423.708
Base-Backbone interact. energy: -2.019
local terms energy: -458.124747
where:
bonds (distance) C4'-P energy: -82.475
bonds (distance) P-C4' energy: -86.951
flat angles C4'-P-C4' energy: -93.662
flat angles P-C4'-P energy: -64.952
tors. eta vs tors. theta energy: -130.085
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1418.721091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.721091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.658166 (E_RNA)
where:
Base-Base interactions energy: -966.079
where: short stacking energy: -420.391
Base-Backbone interact. energy: -3.172
local terms energy: -450.407879
where:
bonds (distance) C4'-P energy: -81.423
bonds (distance) P-C4' energy: -93.250
flat angles C4'-P-C4' energy: -95.909
flat angles P-C4'-P energy: -62.374
tors. eta vs tors. theta energy: -117.452
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -1382.055002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.055002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.951797 (E_RNA)
where:
Base-Base interactions energy: -972.922
where: short stacking energy: -404.236
Base-Backbone interact. energy: -1.170
local terms energy: -411.859145
where:
bonds (distance) C4'-P energy: -75.435
bonds (distance) P-C4' energy: -79.012
flat angles C4'-P-C4' energy: -86.973
flat angles P-C4'-P energy: -59.349
tors. eta vs tors. theta energy: -111.090
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -1269.218869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.218869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.679647 (E_RNA)
where:
Base-Base interactions energy: -897.007
where: short stacking energy: -370.397
Base-Backbone interact. energy: 0.473
local terms energy: -374.146432
where:
bonds (distance) C4'-P energy: -65.253
bonds (distance) P-C4' energy: -78.605
flat angles C4'-P-C4' energy: -79.132
flat angles P-C4'-P energy: -53.668
tors. eta vs tors. theta energy: -97.489
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -1307.821296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.821296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.126167 (E_RNA)
where:
Base-Base interactions energy: -947.994
where: short stacking energy: -391.820
Base-Backbone interact. energy: -1.974
local terms energy: -361.157586
where:
bonds (distance) C4'-P energy: -71.392
bonds (distance) P-C4' energy: -61.665
flat angles C4'-P-C4' energy: -82.119
flat angles P-C4'-P energy: -50.667
tors. eta vs tors. theta energy: -95.314
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -1249.354616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.354616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.338726 (E_RNA)
where:
Base-Base interactions energy: -868.642
where: short stacking energy: -375.324
Base-Backbone interact. energy: -2.215
local terms energy: -381.481027
where:
bonds (distance) C4'-P energy: -79.422
bonds (distance) P-C4' energy: -69.234
flat angles C4'-P-C4' energy: -79.063
flat angles P-C4'-P energy: -48.361
tors. eta vs tors. theta energy: -105.401
Dist. restrs. and SS energy: 2.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1665.626528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.626528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.426879 (E_RNA)
where:
Base-Base interactions energy: -1183.470
where: short stacking energy: -506.282
Base-Backbone interact. energy: -3.139
local terms energy: -479.818162
where:
bonds (distance) C4'-P energy: -88.354
bonds (distance) P-C4' energy: -79.863
flat angles C4'-P-C4' energy: -98.247
flat angles P-C4'-P energy: -73.861
tors. eta vs tors. theta energy: -139.493
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1632.876078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.876078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.640496 (E_RNA)
where:
Base-Base interactions energy: -1137.128
where: short stacking energy: -485.748
Base-Backbone interact. energy: -0.809
local terms energy: -496.703411
where:
bonds (distance) C4'-P energy: -85.863
bonds (distance) P-C4' energy: -87.456
flat angles C4'-P-C4' energy: -104.539
flat angles P-C4'-P energy: -75.917
tors. eta vs tors. theta energy: -142.927
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1527.576671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.576671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.872039 (E_RNA)
where:
Base-Base interactions energy: -1078.248
where: short stacking energy: -449.960
Base-Backbone interact. energy: 0.014
local terms energy: -450.638099
where:
bonds (distance) C4'-P energy: -86.029
bonds (distance) P-C4' energy: -81.285
flat angles C4'-P-C4' energy: -98.495
flat angles P-C4'-P energy: -56.855
tors. eta vs tors. theta energy: -127.975
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1502.423115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.423115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.575130 (E_RNA)
where:
Base-Base interactions energy: -1045.190
where: short stacking energy: -488.410
Base-Backbone interact. energy: -0.708
local terms energy: -458.677726
where:
bonds (distance) C4'-P energy: -81.378
bonds (distance) P-C4' energy: -82.829
flat angles C4'-P-C4' energy: -99.819
flat angles P-C4'-P energy: -55.701
tors. eta vs tors. theta energy: -138.951
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1445.835336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.835336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.568010 (E_RNA)
where:
Base-Base interactions energy: -1004.950
where: short stacking energy: -436.488
Base-Backbone interact. energy: 0.744
local terms energy: -443.361595
where:
bonds (distance) C4'-P energy: -81.018
bonds (distance) P-C4' energy: -84.697
flat angles C4'-P-C4' energy: -97.079
flat angles P-C4'-P energy: -61.054
tors. eta vs tors. theta energy: -119.513
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1443.702555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.702555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.791100 (E_RNA)
where:
Base-Base interactions energy: -1022.105
where: short stacking energy: -438.563
Base-Backbone interact. energy: 0.752
local terms energy: -424.438514
where:
bonds (distance) C4'-P energy: -74.837
bonds (distance) P-C4' energy: -73.211
flat angles C4'-P-C4' energy: -95.856
flat angles P-C4'-P energy: -67.261
tors. eta vs tors. theta energy: -113.273
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -1305.550855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.550855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.926608 (E_RNA)
where:
Base-Base interactions energy: -942.001
where: short stacking energy: -383.168
Base-Backbone interact. energy: 0.024
local terms energy: -365.949214
where:
bonds (distance) C4'-P energy: -68.589
bonds (distance) P-C4' energy: -68.265
flat angles C4'-P-C4' energy: -84.574
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -98.632
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -1363.089527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.089527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.056059 (E_RNA)
where:
Base-Base interactions energy: -941.468
where: short stacking energy: -400.168
Base-Backbone interact. energy: 0.634
local terms energy: -425.221427
where:
bonds (distance) C4'-P energy: -85.763
bonds (distance) P-C4' energy: -74.420
flat angles C4'-P-C4' energy: -93.959
flat angles P-C4'-P energy: -56.352
tors. eta vs tors. theta energy: -114.728
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -1280.859820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.859820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.330537 (E_RNA)
where:
Base-Base interactions energy: -890.721
where: short stacking energy: -376.060
Base-Backbone interact. energy: -0.152
local terms energy: -393.457516
where:
bonds (distance) C4'-P energy: -80.154
bonds (distance) P-C4' energy: -76.395
flat angles C4'-P-C4' energy: -86.042
flat angles P-C4'-P energy: -47.708
tors. eta vs tors. theta energy: -103.159
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -1286.216657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.216657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.701291 (E_RNA)
where:
Base-Base interactions energy: -871.838
where: short stacking energy: -371.404
Base-Backbone interact. energy: -3.481
local terms energy: -413.381819
where:
bonds (distance) C4'-P energy: -86.738
bonds (distance) P-C4' energy: -98.201
flat angles C4'-P-C4' energy: -90.578
flat angles P-C4'-P energy: -42.453
tors. eta vs tors. theta energy: -95.413
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1673.906173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.906173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.001073 (E_RNA)
where:
Base-Base interactions energy: -1165.501
where: short stacking energy: -488.843
Base-Backbone interact. energy: -2.446
local terms energy: -507.054955
where:
bonds (distance) C4'-P energy: -93.367
bonds (distance) P-C4' energy: -89.811
flat angles C4'-P-C4' energy: -103.716
flat angles P-C4'-P energy: -69.768
tors. eta vs tors. theta energy: -150.393
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1596.129634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.276009 (E_RNA)
where:
Base-Base interactions energy: -1128.438
where: short stacking energy: -466.143
Base-Backbone interact. energy: -1.398
local terms energy: -467.439451
where:
bonds (distance) C4'-P energy: -73.690
bonds (distance) P-C4' energy: -93.461
flat angles C4'-P-C4' energy: -99.582
flat angles P-C4'-P energy: -67.956
tors. eta vs tors. theta energy: -132.751
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1603.272288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.272288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.918863 (E_RNA)
where:
Base-Base interactions energy: -1125.934
where: short stacking energy: -475.685
Base-Backbone interact. energy: -1.281
local terms energy: -478.704115
where:
bonds (distance) C4'-P energy: -80.134
bonds (distance) P-C4' energy: -92.821
flat angles C4'-P-C4' energy: -99.406
flat angles P-C4'-P energy: -68.872
tors. eta vs tors. theta energy: -137.470
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1464.023879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.023879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.180942 (E_RNA)
where:
Base-Base interactions energy: -1009.020
where: short stacking energy: -447.466
Base-Backbone interact. energy: -1.453
local terms energy: -456.707975
where:
bonds (distance) C4'-P energy: -88.017
bonds (distance) P-C4' energy: -85.370
flat angles C4'-P-C4' energy: -96.633
flat angles P-C4'-P energy: -58.102
tors. eta vs tors. theta energy: -128.587
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1470.379689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.379689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.498672 (E_RNA)
where:
Base-Base interactions energy: -1049.245
where: short stacking energy: -454.731
Base-Backbone interact. energy: -1.467
local terms energy: -420.786008
where:
bonds (distance) C4'-P energy: -66.792
bonds (distance) P-C4' energy: -78.010
flat angles C4'-P-C4' energy: -94.267
flat angles P-C4'-P energy: -59.388
tors. eta vs tors. theta energy: -122.329
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1404.923457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.923457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.870298 (E_RNA)
where:
Base-Base interactions energy: -998.348
where: short stacking energy: -423.206
Base-Backbone interact. energy: -1.129
local terms energy: -409.392815
where:
bonds (distance) C4'-P energy: -76.392
bonds (distance) P-C4' energy: -84.724
flat angles C4'-P-C4' energy: -78.617
flat angles P-C4'-P energy: -55.451
tors. eta vs tors. theta energy: -114.209
Dist. restrs. and SS energy: 3.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1332.674535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.278596 (E_RNA)
where:
Base-Base interactions energy: -943.422
where: short stacking energy: -391.923
Base-Backbone interact. energy: -2.006
local terms energy: -388.850745
where:
bonds (distance) C4'-P energy: -70.394
bonds (distance) P-C4' energy: -89.466
flat angles C4'-P-C4' energy: -83.976
flat angles P-C4'-P energy: -45.042
tors. eta vs tors. theta energy: -99.973
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -1331.668583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.668583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.770382 (E_RNA)
where:
Base-Base interactions energy: -937.374
where: short stacking energy: -405.623
Base-Backbone interact. energy: 4.089
local terms energy: -400.485589
where:
bonds (distance) C4'-P energy: -75.040
bonds (distance) P-C4' energy: -69.964
flat angles C4'-P-C4' energy: -83.346
flat angles P-C4'-P energy: -56.955
tors. eta vs tors. theta energy: -115.180
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -1303.082901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.872572 (E_RNA)
where:
Base-Base interactions energy: -919.972
where: short stacking energy: -382.979
Base-Backbone interact. energy: -0.467
local terms energy: -384.433385
where:
bonds (distance) C4'-P energy: -68.363
bonds (distance) P-C4' energy: -80.719
flat angles C4'-P-C4' energy: -74.264
flat angles P-C4'-P energy: -57.149
tors. eta vs tors. theta energy: -103.938
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -1248.485601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.485601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.489352 (E_RNA)
where:
Base-Base interactions energy: -898.516
where: short stacking energy: -384.258
Base-Backbone interact. energy: -0.599
local terms energy: -351.374077
where:
bonds (distance) C4'-P energy: -54.785
bonds (distance) P-C4' energy: -74.852
flat angles C4'-P-C4' energy: -69.214
flat angles P-C4'-P energy: -50.020
tors. eta vs tors. theta energy: -102.503
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1689.611337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.481728 (E_RNA)
where:
Base-Base interactions energy: -1192.759
where: short stacking energy: -511.704
Base-Backbone interact. energy: -0.321
local terms energy: -498.401709
where:
bonds (distance) C4'-P energy: -82.032
bonds (distance) P-C4' energy: -93.188
flat angles C4'-P-C4' energy: -102.490
flat angles P-C4'-P energy: -69.875
tors. eta vs tors. theta energy: -150.817
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1626.717979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.717979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.798021 (E_RNA)
where:
Base-Base interactions energy: -1138.143
where: short stacking energy: -481.412
Base-Backbone interact. energy: -1.238
local terms energy: -488.416648
where:
bonds (distance) C4'-P energy: -73.096
bonds (distance) P-C4' energy: -99.801
flat angles C4'-P-C4' energy: -108.715
flat angles P-C4'-P energy: -72.087
tors. eta vs tors. theta energy: -134.718
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1595.611812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.611812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.279589 (E_RNA)
where:
Base-Base interactions energy: -1137.836
where: short stacking energy: -481.313
Base-Backbone interact. energy: -1.719
local terms energy: -457.724723
where:
bonds (distance) C4'-P energy: -86.483
bonds (distance) P-C4' energy: -89.849
flat angles C4'-P-C4' energy: -83.616
flat angles P-C4'-P energy: -62.956
tors. eta vs tors. theta energy: -134.819
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1462.643136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.643136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.391326 (E_RNA)
where:
Base-Base interactions energy: -1039.912
where: short stacking energy: -449.162
Base-Backbone interact. energy: -1.068
local terms energy: -423.411955
where:
bonds (distance) C4'-P energy: -62.693
bonds (distance) P-C4' energy: -83.012
flat angles C4'-P-C4' energy: -93.970
flat angles P-C4'-P energy: -64.976
tors. eta vs tors. theta energy: -118.761
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1483.319282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.319282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.980627 (E_RNA)
where:
Base-Base interactions energy: -1028.114
where: short stacking energy: -424.877
Base-Backbone interact. energy: 0.155
local terms energy: -457.021674
where:
bonds (distance) C4'-P energy: -80.357
bonds (distance) P-C4' energy: -89.378
flat angles C4'-P-C4' energy: -97.658
flat angles P-C4'-P energy: -63.488
tors. eta vs tors. theta energy: -126.140
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -1402.036873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.036873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.581215 (E_RNA)
where:
Base-Base interactions energy: -975.346
where: short stacking energy: -413.677
Base-Backbone interact. energy: 0.587
local terms energy: -429.822092
where:
bonds (distance) C4'-P energy: -76.850
bonds (distance) P-C4' energy: -81.552
flat angles C4'-P-C4' energy: -88.570
flat angles P-C4'-P energy: -66.183
tors. eta vs tors. theta energy: -116.668
Dist. restrs. and SS energy: 2.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1330.850283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.850283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.642588 (E_RNA)
where:
Base-Base interactions energy: -928.554
where: short stacking energy: -401.367
Base-Backbone interact. energy: 5.706
local terms energy: -413.794436
where:
bonds (distance) C4'-P energy: -72.763
bonds (distance) P-C4' energy: -85.110
flat angles C4'-P-C4' energy: -91.510
flat angles P-C4'-P energy: -63.057
tors. eta vs tors. theta energy: -101.355
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -1315.894691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.894691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.796669 (E_RNA)
where:
Base-Base interactions energy: -916.417
where: short stacking energy: -400.022
Base-Backbone interact. energy: 0.449
local terms energy: -404.829073
where:
bonds (distance) C4'-P energy: -85.750
bonds (distance) P-C4' energy: -73.838
flat angles C4'-P-C4' energy: -75.114
flat angles P-C4'-P energy: -59.769
tors. eta vs tors. theta energy: -110.359
Dist. restrs. and SS energy: 4.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -1282.950960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.950960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.600127 (E_RNA)
where:
Base-Base interactions energy: -891.830
where: short stacking energy: -379.631
Base-Backbone interact. energy: -0.871
local terms energy: -391.900051
where:
bonds (distance) C4'-P energy: -72.381
bonds (distance) P-C4' energy: -70.319
flat angles C4'-P-C4' energy: -89.124
flat angles P-C4'-P energy: -59.833
tors. eta vs tors. theta energy: -100.243
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -1205.921719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.921719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.159262 (E_RNA)
where:
Base-Base interactions energy: -867.676
where: short stacking energy: -350.328
Base-Backbone interact. energy: 2.151
local terms energy: -343.634023
where:
bonds (distance) C4'-P energy: -74.813
bonds (distance) P-C4' energy: -62.893
flat angles C4'-P-C4' energy: -69.593
flat angles P-C4'-P energy: -50.683
tors. eta vs tors. theta energy: -85.652
Dist. restrs. and SS energy: 3.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1680.077575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.097881 (E_RNA)
where:
Base-Base interactions energy: -1151.654
where: short stacking energy: -478.859
Base-Backbone interact. energy: -2.451
local terms energy: -527.992779
where:
bonds (distance) C4'-P energy: -94.431
bonds (distance) P-C4' energy: -103.083
flat angles C4'-P-C4' energy: -111.771
flat angles P-C4'-P energy: -70.992
tors. eta vs tors. theta energy: -147.715
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1634.089629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.089629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.294644 (E_RNA)
where:
Base-Base interactions energy: -1129.959
where: short stacking energy: -461.406
Base-Backbone interact. energy: -0.067
local terms energy: -506.268755
where:
bonds (distance) C4'-P energy: -94.620
bonds (distance) P-C4' energy: -96.983
flat angles C4'-P-C4' energy: -115.497
flat angles P-C4'-P energy: -62.186
tors. eta vs tors. theta energy: -136.983
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1577.140492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.140492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.585858 (E_RNA)
where:
Base-Base interactions energy: -1110.187
where: short stacking energy: -483.999
Base-Backbone interact. energy: -0.442
local terms energy: -468.957187
where:
bonds (distance) C4'-P energy: -83.900
bonds (distance) P-C4' energy: -89.392
flat angles C4'-P-C4' energy: -94.839
flat angles P-C4'-P energy: -64.531
tors. eta vs tors. theta energy: -136.296
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1527.810166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.857395 (E_RNA)
where:
Base-Base interactions energy: -1088.052
where: short stacking energy: -479.628
Base-Backbone interact. energy: -1.568
local terms energy: -440.237548
where:
bonds (distance) C4'-P energy: -79.229
bonds (distance) P-C4' energy: -83.176
flat angles C4'-P-C4' energy: -93.008
flat angles P-C4'-P energy: -60.102
tors. eta vs tors. theta energy: -124.723
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1465.889799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.889799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.710383 (E_RNA)
where:
Base-Base interactions energy: -1032.155
where: short stacking energy: -449.534
Base-Backbone interact. energy: -1.873
local terms energy: -433.683101
where:
bonds (distance) C4'-P energy: -74.618
bonds (distance) P-C4' energy: -70.805
flat angles C4'-P-C4' energy: -99.785
flat angles P-C4'-P energy: -65.476
tors. eta vs tors. theta energy: -122.999
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1413.866194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.866194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.393379 (E_RNA)
where:
Base-Base interactions energy: -1005.292
where: short stacking energy: -425.788
Base-Backbone interact. energy: 1.431
local terms energy: -411.532406
where:
bonds (distance) C4'-P energy: -82.833
bonds (distance) P-C4' energy: -68.729
flat angles C4'-P-C4' energy: -92.011
flat angles P-C4'-P energy: -54.153
tors. eta vs tors. theta energy: -113.807
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1353.363651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.363651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.562588 (E_RNA)
where:
Base-Base interactions energy: -959.571
where: short stacking energy: -417.134
Base-Backbone interact. energy: -0.432
local terms energy: -397.560331
where:
bonds (distance) C4'-P energy: -69.060
bonds (distance) P-C4' energy: -89.138
flat angles C4'-P-C4' energy: -82.117
flat angles P-C4'-P energy: -52.830
tors. eta vs tors. theta energy: -104.415
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -1329.941455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.941455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.890653 (E_RNA)
where:
Base-Base interactions energy: -943.649
where: short stacking energy: -409.502
Base-Backbone interact. energy: -1.702
local terms energy: -388.539310
where:
bonds (distance) C4'-P energy: -62.447
bonds (distance) P-C4' energy: -63.388
flat angles C4'-P-C4' energy: -87.767
flat angles P-C4'-P energy: -57.826
tors. eta vs tors. theta energy: -117.111
Dist. restrs. and SS energy: 3.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -1277.748254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.748254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.628261 (E_RNA)
where:
Base-Base interactions energy: -888.218
where: short stacking energy: -363.704
Base-Backbone interact. energy: 2.639
local terms energy: -395.049944
where:
bonds (distance) C4'-P energy: -79.781
bonds (distance) P-C4' energy: -69.092
flat angles C4'-P-C4' energy: -89.328
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -105.127
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -1225.644631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.644631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.602920 (E_RNA)
where:
Base-Base interactions energy: -895.021
where: short stacking energy: -367.089
Base-Backbone interact. energy: 4.877
local terms energy: -337.458937
where:
bonds (distance) C4'-P energy: -70.778
bonds (distance) P-C4' energy: -57.442
flat angles C4'-P-C4' energy: -68.898
flat angles P-C4'-P energy: -44.595
tors. eta vs tors. theta energy: -95.746
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1684.365441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.365441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.077941 (E_RNA)
where:
Base-Base interactions energy: -1161.715
where: short stacking energy: -495.038
Base-Backbone interact. energy: -2.068
local terms energy: -522.294519
where:
bonds (distance) C4'-P energy: -91.928
bonds (distance) P-C4' energy: -98.925
flat angles C4'-P-C4' energy: -111.323
flat angles P-C4'-P energy: -74.200
tors. eta vs tors. theta energy: -145.918
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1601.970662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.970662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.827861 (E_RNA)
where:
Base-Base interactions energy: -1136.997
where: short stacking energy: -467.881
Base-Backbone interact. energy: -1.757
local terms energy: -464.073955
where:
bonds (distance) C4'-P energy: -86.241
bonds (distance) P-C4' energy: -87.323
flat angles C4'-P-C4' energy: -99.775
flat angles P-C4'-P energy: -59.383
tors. eta vs tors. theta energy: -131.354
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1594.448934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.448934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.956500 (E_RNA)
where:
Base-Base interactions energy: -1104.847
where: short stacking energy: -485.508
Base-Backbone interact. energy: 1.664
local terms energy: -492.774297
where:
bonds (distance) C4'-P energy: -93.785
bonds (distance) P-C4' energy: -89.853
flat angles C4'-P-C4' energy: -100.797
flat angles P-C4'-P energy: -67.968
tors. eta vs tors. theta energy: -140.372
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1516.548497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.548497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.436314 (E_RNA)
where:
Base-Base interactions energy: -1071.076
where: short stacking energy: -432.894
Base-Backbone interact. energy: 0.121
local terms energy: -446.481506
where:
bonds (distance) C4'-P energy: -83.135
bonds (distance) P-C4' energy: -92.921
flat angles C4'-P-C4' energy: -85.531
flat angles P-C4'-P energy: -61.601
tors. eta vs tors. theta energy: -123.293
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1479.206765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.206765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.957964 (E_RNA)
where:
Base-Base interactions energy: -1048.832
where: short stacking energy: -439.900
Base-Backbone interact. energy: -1.874
local terms energy: -430.252078
where:
bonds (distance) C4'-P energy: -76.260
bonds (distance) P-C4' energy: -67.078
flat angles C4'-P-C4' energy: -91.829
flat angles P-C4'-P energy: -62.644
tors. eta vs tors. theta energy: -132.441
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1386.724371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.724371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.127519 (E_RNA)
where:
Base-Base interactions energy: -968.124
where: short stacking energy: -408.241
Base-Backbone interact. energy: -1.446
local terms energy: -419.558206
where:
bonds (distance) C4'-P energy: -80.133
bonds (distance) P-C4' energy: -84.779
flat angles C4'-P-C4' energy: -79.982
flat angles P-C4'-P energy: -60.333
tors. eta vs tors. theta energy: -114.332
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -1357.842949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.842949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.565559 (E_RNA)
where:
Base-Base interactions energy: -949.459
where: short stacking energy: -401.900
Base-Backbone interact. energy: -0.637
local terms energy: -409.469790
where:
bonds (distance) C4'-P energy: -86.378
bonds (distance) P-C4' energy: -88.087
flat angles C4'-P-C4' energy: -69.764
flat angles P-C4'-P energy: -50.541
tors. eta vs tors. theta energy: -114.700
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -1338.269133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.269133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.918281 (E_RNA)
where:
Base-Base interactions energy: -922.958
where: short stacking energy: -408.614
Base-Backbone interact. energy: -1.620
local terms energy: -418.340646
where:
bonds (distance) C4'-P energy: -78.349
bonds (distance) P-C4' energy: -66.880
flat angles C4'-P-C4' energy: -92.820
flat angles P-C4'-P energy: -65.192
tors. eta vs tors. theta energy: -115.101
Dist. restrs. and SS energy: 4.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -1307.152620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.152620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.528665 (E_RNA)
where:
Base-Base interactions energy: -921.992
where: short stacking energy: -400.979
Base-Backbone interact. energy: -1.057
local terms energy: -386.479032
where:
bonds (distance) C4'-P energy: -62.827
bonds (distance) P-C4' energy: -75.504
flat angles C4'-P-C4' energy: -92.913
flat angles P-C4'-P energy: -39.130
tors. eta vs tors. theta energy: -116.105
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -1227.511964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.511964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.117690 (E_RNA)
where:
Base-Base interactions energy: -851.381
where: short stacking energy: -350.254
Base-Backbone interact. energy: -2.405
local terms energy: -381.331448
where:
bonds (distance) C4'-P energy: -72.484
bonds (distance) P-C4' energy: -80.448
flat angles C4'-P-C4' energy: -84.821
flat angles P-C4'-P energy: -50.019
tors. eta vs tors. theta energy: -93.561
Dist. restrs. and SS energy: 7.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1679.995044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.995044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.092965 (E_RNA)
where:
Base-Base interactions energy: -1176.203
where: short stacking energy: -504.426
Base-Backbone interact. energy: -0.897
local terms energy: -504.992991
where:
bonds (distance) C4'-P energy: -94.368
bonds (distance) P-C4' energy: -95.183
flat angles C4'-P-C4' energy: -103.354
flat angles P-C4'-P energy: -71.302
tors. eta vs tors. theta energy: -140.786
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1627.086653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.086653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.414380 (E_RNA)
where:
Base-Base interactions energy: -1140.249
where: short stacking energy: -478.042
Base-Backbone interact. energy: -2.246
local terms energy: -485.918630
where:
bonds (distance) C4'-P energy: -87.166
bonds (distance) P-C4' energy: -92.921
flat angles C4'-P-C4' energy: -106.998
flat angles P-C4'-P energy: -66.706
tors. eta vs tors. theta energy: -132.128
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1568.528874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.528874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.873546 (E_RNA)
where:
Base-Base interactions energy: -1102.627
where: short stacking energy: -488.931
Base-Backbone interact. energy: -2.307
local terms energy: -464.940470
where:
bonds (distance) C4'-P energy: -97.405
bonds (distance) P-C4' energy: -81.889
flat angles C4'-P-C4' energy: -90.100
flat angles P-C4'-P energy: -56.242
tors. eta vs tors. theta energy: -139.304
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1497.124591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.124591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.067409 (E_RNA)
where:
Base-Base interactions energy: -1066.133
where: short stacking energy: -461.763
Base-Backbone interact. energy: 0.509
local terms energy: -433.443243
where:
bonds (distance) C4'-P energy: -82.326
bonds (distance) P-C4' energy: -77.666
flat angles C4'-P-C4' energy: -95.586
flat angles P-C4'-P energy: -49.961
tors. eta vs tors. theta energy: -127.905
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1480.767286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.767286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.355629 (E_RNA)
where:
Base-Base interactions energy: -1040.573
where: short stacking energy: -428.144
Base-Backbone interact. energy: -3.099
local terms energy: -438.683647
where:
bonds (distance) C4'-P energy: -88.671
bonds (distance) P-C4' energy: -81.426
flat angles C4'-P-C4' energy: -104.361
flat angles P-C4'-P energy: -53.031
tors. eta vs tors. theta energy: -111.195
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1444.291474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.291474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.398489 (E_RNA)
where:
Base-Base interactions energy: -1020.402
where: short stacking energy: -435.977
Base-Backbone interact. energy: 3.131
local terms energy: -428.127770
where:
bonds (distance) C4'-P energy: -73.313
bonds (distance) P-C4' energy: -80.665
flat angles C4'-P-C4' energy: -98.523
flat angles P-C4'-P energy: -61.409
tors. eta vs tors. theta energy: -114.218
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -1389.359770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.359770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.858284 (E_RNA)
where:
Base-Base interactions energy: -982.416
where: short stacking energy: -409.867
Base-Backbone interact. energy: -2.641
local terms energy: -407.801295
where:
bonds (distance) C4'-P energy: -73.009
bonds (distance) P-C4' energy: -76.968
flat angles C4'-P-C4' energy: -79.122
flat angles P-C4'-P energy: -60.914
tors. eta vs tors. theta energy: -117.789
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -1318.707832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.707832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.021071 (E_RNA)
where:
Base-Base interactions energy: -916.607
where: short stacking energy: -390.350
Base-Backbone interact. energy: -2.222
local terms energy: -403.191957
where:
bonds (distance) C4'-P energy: -65.903
bonds (distance) P-C4' energy: -82.630
flat angles C4'-P-C4' energy: -90.141
flat angles P-C4'-P energy: -56.276
tors. eta vs tors. theta energy: -108.243
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -1292.750242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.750242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.290138 (E_RNA)
where:
Base-Base interactions energy: -916.028
where: short stacking energy: -398.846
Base-Backbone interact. energy: -1.477
local terms energy: -377.784921
where:
bonds (distance) C4'-P energy: -76.568
bonds (distance) P-C4' energy: -66.997
flat angles C4'-P-C4' energy: -84.492
flat angles P-C4'-P energy: -41.891
tors. eta vs tors. theta energy: -107.837
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -1261.890788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.890788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.269287 (E_RNA)
where:
Base-Base interactions energy: -883.972
where: short stacking energy: -354.839
Base-Backbone interact. energy: -1.758
local terms energy: -378.538810
where:
bonds (distance) C4'-P energy: -45.020
bonds (distance) P-C4' energy: -90.829
flat angles C4'-P-C4' energy: -85.766
flat angles P-C4'-P energy: -56.660
tors. eta vs tors. theta energy: -100.264
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1681.478733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.478733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.835014 (E_RNA)
where:
Base-Base interactions energy: -1169.331
where: short stacking energy: -512.622
Base-Backbone interact. energy: -1.184
local terms energy: -513.320704
where:
bonds (distance) C4'-P energy: -85.691
bonds (distance) P-C4' energy: -97.095
flat angles C4'-P-C4' energy: -105.893
flat angles P-C4'-P energy: -76.667
tors. eta vs tors. theta energy: -147.975
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1647.073816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.073816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.440253 (E_RNA)
where:
Base-Base interactions energy: -1166.741
where: short stacking energy: -480.898
Base-Backbone interact. energy: 0.028
local terms energy: -481.727252
where:
bonds (distance) C4'-P energy: -82.835
bonds (distance) P-C4' energy: -97.613
flat angles C4'-P-C4' energy: -94.434
flat angles P-C4'-P energy: -65.259
tors. eta vs tors. theta energy: -141.586
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1574.383884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.383884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.727283 (E_RNA)
where:
Base-Base interactions energy: -1106.094
where: short stacking energy: -452.904
Base-Backbone interact. energy: -1.648
local terms energy: -468.984977
where:
bonds (distance) C4'-P energy: -88.622
bonds (distance) P-C4' energy: -85.253
flat angles C4'-P-C4' energy: -100.077
flat angles P-C4'-P energy: -61.891
tors. eta vs tors. theta energy: -133.141
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1489.199184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.199184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.573919 (E_RNA)
where:
Base-Base interactions energy: -1035.107
where: short stacking energy: -446.557
Base-Backbone interact. energy: -2.183
local terms energy: -454.283468
where:
bonds (distance) C4'-P energy: -81.670
bonds (distance) P-C4' energy: -71.880
flat angles C4'-P-C4' energy: -97.560
flat angles P-C4'-P energy: -70.583
tors. eta vs tors. theta energy: -132.590
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1469.163329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.163329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.869915 (E_RNA)
where:
Base-Base interactions energy: -1015.493
where: short stacking energy: -455.679
Base-Backbone interact. energy: -2.612
local terms energy: -453.765502
where:
bonds (distance) C4'-P energy: -86.846
bonds (distance) P-C4' energy: -75.079
flat angles C4'-P-C4' energy: -96.312
flat angles P-C4'-P energy: -61.570
tors. eta vs tors. theta energy: -133.959
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1397.096909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.096909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.084190 (E_RNA)
where:
Base-Base interactions energy: -963.970
where: short stacking energy: -432.958
Base-Backbone interact. energy: -0.342
local terms energy: -434.771883
where:
bonds (distance) C4'-P energy: -82.149
bonds (distance) P-C4' energy: -86.633
flat angles C4'-P-C4' energy: -89.096
flat angles P-C4'-P energy: -60.221
tors. eta vs tors. theta energy: -116.673
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -1381.770298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.770298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.571584 (E_RNA)
where:
Base-Base interactions energy: -952.766
where: short stacking energy: -392.525
Base-Backbone interact. energy: -2.024
local terms energy: -428.781352
where:
bonds (distance) C4'-P energy: -81.381
bonds (distance) P-C4' energy: -82.938
flat angles C4'-P-C4' energy: -87.465
flat angles P-C4'-P energy: -68.078
tors. eta vs tors. theta energy: -108.919
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -1329.598793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.598793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.907075 (E_RNA)
where:
Base-Base interactions energy: -936.772
where: short stacking energy: -398.568
Base-Backbone interact. energy: 0.682
local terms energy: -394.816983
where:
bonds (distance) C4'-P energy: -75.913
bonds (distance) P-C4' energy: -80.689
flat angles C4'-P-C4' energy: -89.772
flat angles P-C4'-P energy: -48.564
tors. eta vs tors. theta energy: -99.878
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -1287.233404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.233404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.244474 (E_RNA)
where:
Base-Base interactions energy: -912.655
where: short stacking energy: -374.624
Base-Backbone interact. energy: -2.053
local terms energy: -374.537063
where:
bonds (distance) C4'-P energy: -74.872
bonds (distance) P-C4' energy: -52.727
flat angles C4'-P-C4' energy: -88.891
flat angles P-C4'-P energy: -52.620
tors. eta vs tors. theta energy: -105.427
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -1239.838879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.838879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.486029 (E_RNA)
where:
Base-Base interactions energy: -865.387
where: short stacking energy: -361.678
Base-Backbone interact. energy: 7.426
local terms energy: -384.524987
where:
bonds (distance) C4'-P energy: -71.640
bonds (distance) P-C4' energy: -80.859
flat angles C4'-P-C4' energy: -78.548
flat angles P-C4'-P energy: -61.139
tors. eta vs tors. theta energy: -92.339
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1667.137170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.137170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.674465 (E_RNA)
where:
Base-Base interactions energy: -1144.609
where: short stacking energy: -517.664
Base-Backbone interact. energy: -1.505
local terms energy: -523.560080
where:
bonds (distance) C4'-P energy: -89.642
bonds (distance) P-C4' energy: -100.942
flat angles C4'-P-C4' energy: -109.873
flat angles P-C4'-P energy: -70.148
tors. eta vs tors. theta energy: -152.955
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1624.549417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.549417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.820193 (E_RNA)
where:
Base-Base interactions energy: -1153.785
where: short stacking energy: -473.456
Base-Backbone interact. energy: 0.383
local terms energy: -473.417575
where:
bonds (distance) C4'-P energy: -85.927
bonds (distance) P-C4' energy: -91.796
flat angles C4'-P-C4' energy: -99.287
flat angles P-C4'-P energy: -61.537
tors. eta vs tors. theta energy: -134.871
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1559.082901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.561773 (E_RNA)
where:
Base-Base interactions energy: -1091.227
where: short stacking energy: -465.251
Base-Backbone interact. energy: -1.751
local terms energy: -470.583088
where:
bonds (distance) C4'-P energy: -84.282
bonds (distance) P-C4' energy: -94.623
flat angles C4'-P-C4' energy: -100.988
flat angles P-C4'-P energy: -58.083
tors. eta vs tors. theta energy: -132.608
Dist. restrs. and SS energy: 4.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1519.226644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.214251 (E_RNA)
where:
Base-Base interactions energy: -1054.918
where: short stacking energy: -466.319
Base-Backbone interact. energy: -0.070
local terms energy: -466.226619
where:
bonds (distance) C4'-P energy: -78.543
bonds (distance) P-C4' energy: -92.956
flat angles C4'-P-C4' energy: -98.874
flat angles P-C4'-P energy: -68.988
tors. eta vs tors. theta energy: -126.866
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1436.770300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.770300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.268143 (E_RNA)
where:
Base-Base interactions energy: -1008.063
where: short stacking energy: -420.615
Base-Backbone interact. energy: 2.601
local terms energy: -433.806447
where:
bonds (distance) C4'-P energy: -85.342
bonds (distance) P-C4' energy: -81.139
flat angles C4'-P-C4' energy: -83.513
flat angles P-C4'-P energy: -65.179
tors. eta vs tors. theta energy: -118.634
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1416.031445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.031445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.463729 (E_RNA)
where:
Base-Base interactions energy: -1005.403
where: short stacking energy: -421.760
Base-Backbone interact. energy: 0.230
local terms energy: -414.290994
where:
bonds (distance) C4'-P energy: -78.246
bonds (distance) P-C4' energy: -80.402
flat angles C4'-P-C4' energy: -90.859
flat angles P-C4'-P energy: -48.273
tors. eta vs tors. theta energy: -116.511
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1387.731006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.731006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.654960 (E_RNA)
where:
Base-Base interactions energy: -995.971
where: short stacking energy: -416.113
Base-Backbone interact. energy: -0.097
local terms energy: -399.586851
where:
bonds (distance) C4'-P energy: -63.109
bonds (distance) P-C4' energy: -78.013
flat angles C4'-P-C4' energy: -89.389
flat angles P-C4'-P energy: -51.135
tors. eta vs tors. theta energy: -117.941
Dist. restrs. and SS energy: 7.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -1338.819546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.868791 (E_RNA)
where:
Base-Base interactions energy: -944.867
where: short stacking energy: -394.329
Base-Backbone interact. energy: -1.886
local terms energy: -395.116489
where:
bonds (distance) C4'-P energy: -82.561
bonds (distance) P-C4' energy: -84.516
flat angles C4'-P-C4' energy: -79.518
flat angles P-C4'-P energy: -48.835
tors. eta vs tors. theta energy: -99.686
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -1301.081615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.081615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.374441 (E_RNA)
where:
Base-Base interactions energy: -903.578
where: short stacking energy: -395.012
Base-Backbone interact. energy: -1.240
local terms energy: -398.557046
where:
bonds (distance) C4'-P energy: -87.093
bonds (distance) P-C4' energy: -75.889
flat angles C4'-P-C4' energy: -90.669
flat angles P-C4'-P energy: -42.219
tors. eta vs tors. theta energy: -102.687
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -1227.261884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.261884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.238490 (E_RNA)
where:
Base-Base interactions energy: -849.411
where: short stacking energy: -346.941
Base-Backbone interact. energy: 2.451
local terms energy: -384.278744
where:
bonds (distance) C4'-P energy: -71.434
bonds (distance) P-C4' energy: -87.637
flat angles C4'-P-C4' energy: -80.475
flat angles P-C4'-P energy: -42.147
tors. eta vs tors. theta energy: -102.586
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1674.029019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.029019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.702635 (E_RNA)
where:
Base-Base interactions energy: -1168.504
where: short stacking energy: -479.713
Base-Backbone interact. energy: -2.266
local terms energy: -506.932174
where:
bonds (distance) C4'-P energy: -97.299
bonds (distance) P-C4' energy: -98.879
flat angles C4'-P-C4' energy: -100.158
flat angles P-C4'-P energy: -66.472
tors. eta vs tors. theta energy: -144.125
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1587.126630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.482226 (E_RNA)
where:
Base-Base interactions energy: -1101.593
where: short stacking energy: -466.376
Base-Backbone interact. energy: -1.784
local terms energy: -486.104476
where:
bonds (distance) C4'-P energy: -90.279
bonds (distance) P-C4' energy: -91.306
flat angles C4'-P-C4' energy: -108.189
flat angles P-C4'-P energy: -74.177
tors. eta vs tors. theta energy: -122.153
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1525.275997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.275997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.788064 (E_RNA)
where:
Base-Base interactions energy: -1071.405
where: short stacking energy: -466.314
Base-Backbone interact. energy: 2.516
local terms energy: -458.898355
where:
bonds (distance) C4'-P energy: -85.505
bonds (distance) P-C4' energy: -87.901
flat angles C4'-P-C4' energy: -97.778
flat angles P-C4'-P energy: -57.195
tors. eta vs tors. theta energy: -130.520
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1560.886498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.886498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.667691 (E_RNA)
where:
Base-Base interactions energy: -1091.004
where: short stacking energy: -456.493
Base-Backbone interact. energy: -1.179
local terms energy: -470.484969
where:
bonds (distance) C4'-P energy: -87.703
bonds (distance) P-C4' energy: -87.392
flat angles C4'-P-C4' energy: -90.054
flat angles P-C4'-P energy: -66.520
tors. eta vs tors. theta energy: -138.815
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1453.173089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.173089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.167487 (E_RNA)
where:
Base-Base interactions energy: -1032.281
where: short stacking energy: -437.167
Base-Backbone interact. energy: -0.401
local terms energy: -421.484919
where:
bonds (distance) C4'-P energy: -77.889
bonds (distance) P-C4' energy: -66.317
flat angles C4'-P-C4' energy: -85.141
flat angles P-C4'-P energy: -70.310
tors. eta vs tors. theta energy: -121.828
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1438.257070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.257070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.046976 (E_RNA)
where:
Base-Base interactions energy: -1015.861
where: short stacking energy: -432.323
Base-Backbone interact. energy: 2.190
local terms energy: -427.376664
where:
bonds (distance) C4'-P energy: -74.951
bonds (distance) P-C4' energy: -76.256
flat angles C4'-P-C4' energy: -92.515
flat angles P-C4'-P energy: -65.879
tors. eta vs tors. theta energy: -117.776
Dist. restrs. and SS energy: 2.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1375.381936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.381936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.354668 (E_RNA)
where:
Base-Base interactions energy: -957.109
where: short stacking energy: -407.872
Base-Backbone interact. energy: -1.973
local terms energy: -418.272632
where:
bonds (distance) C4'-P energy: -72.599
bonds (distance) P-C4' energy: -74.548
flat angles C4'-P-C4' energy: -93.977
flat angles P-C4'-P energy: -55.177
tors. eta vs tors. theta energy: -121.972
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -1362.138263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.138263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.712645 (E_RNA)
where:
Base-Base interactions energy: -967.442
where: short stacking energy: -397.840
Base-Backbone interact. energy: -1.819
local terms energy: -395.451566
where:
bonds (distance) C4'-P energy: -58.602
bonds (distance) P-C4' energy: -76.506
flat angles C4'-P-C4' energy: -92.362
flat angles P-C4'-P energy: -54.278
tors. eta vs tors. theta energy: -113.704
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -1262.845670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.845670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.397715 (E_RNA)
where:
Base-Base interactions energy: -897.095
where: short stacking energy: -388.795
Base-Backbone interact. energy: 0.312
local terms energy: -368.614040
where:
bonds (distance) C4'-P energy: -83.408
bonds (distance) P-C4' energy: -46.917
flat angles C4'-P-C4' energy: -81.639
flat angles P-C4'-P energy: -60.233
tors. eta vs tors. theta energy: -96.417
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -1216.637408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.637408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.574151 (E_RNA)
where:
Base-Base interactions energy: -855.545
where: short stacking energy: -342.046
Base-Backbone interact. energy: -2.949
local terms energy: -363.080177
where:
bonds (distance) C4'-P energy: -59.328
bonds (distance) P-C4' energy: -81.171
flat angles C4'-P-C4' energy: -81.364
flat angles P-C4'-P energy: -51.995
tors. eta vs tors. theta energy: -89.222
Dist. restrs. and SS energy: 4.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1701.626464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.626464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.556913 (E_RNA)
where:
Base-Base interactions energy: -1187.195
where: short stacking energy: -518.406
Base-Backbone interact. energy: -1.139
local terms energy: -515.223796
where:
bonds (distance) C4'-P energy: -84.126
bonds (distance) P-C4' energy: -96.904
flat angles C4'-P-C4' energy: -108.689
flat angles P-C4'-P energy: -74.891
tors. eta vs tors. theta energy: -150.613
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1607.013980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.013980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.070882 (E_RNA)
where:
Base-Base interactions energy: -1128.682
where: short stacking energy: -475.358
Base-Backbone interact. energy: 2.222
local terms energy: -481.610517
where:
bonds (distance) C4'-P energy: -88.075
bonds (distance) P-C4' energy: -98.708
flat angles C4'-P-C4' energy: -89.603
flat angles P-C4'-P energy: -66.913
tors. eta vs tors. theta energy: -138.312
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1551.281237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.281237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.782832 (E_RNA)
where:
Base-Base interactions energy: -1079.390
where: short stacking energy: -469.177
Base-Backbone interact. energy: -2.328
local terms energy: -471.064386
where:
bonds (distance) C4'-P energy: -87.570
bonds (distance) P-C4' energy: -89.293
flat angles C4'-P-C4' energy: -102.219
flat angles P-C4'-P energy: -66.500
tors. eta vs tors. theta energy: -125.482
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1513.610831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.610831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.571675 (E_RNA)
where:
Base-Base interactions energy: -1072.222
where: short stacking energy: -445.393
Base-Backbone interact. energy: 1.609
local terms energy: -443.957794
where:
bonds (distance) C4'-P energy: -85.719
bonds (distance) P-C4' energy: -83.228
flat angles C4'-P-C4' energy: -90.025
flat angles P-C4'-P energy: -58.150
tors. eta vs tors. theta energy: -126.836
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1436.233846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.233846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.847680 (E_RNA)
where:
Base-Base interactions energy: -1014.818
where: short stacking energy: -443.967
Base-Backbone interact. energy: -1.581
local terms energy: -422.448191
where:
bonds (distance) C4'-P energy: -74.931
bonds (distance) P-C4' energy: -82.062
flat angles C4'-P-C4' energy: -99.270
flat angles P-C4'-P energy: -55.071
tors. eta vs tors. theta energy: -111.113
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1440.476071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.476071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.005701 (E_RNA)
where:
Base-Base interactions energy: -1022.312
where: short stacking energy: -420.606
Base-Backbone interact. energy: -1.346
local terms energy: -419.347812
where:
bonds (distance) C4'-P energy: -82.641
bonds (distance) P-C4' energy: -73.239
flat angles C4'-P-C4' energy: -84.238
flat angles P-C4'-P energy: -64.353
tors. eta vs tors. theta energy: -114.876
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -1350.059001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.059001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.934530 (E_RNA)
where:
Base-Base interactions energy: -952.025
where: short stacking energy: -396.882
Base-Backbone interact. energy: -2.233
local terms energy: -399.677282
where:
bonds (distance) C4'-P energy: -76.405
bonds (distance) P-C4' energy: -87.061
flat angles C4'-P-C4' energy: -87.949
flat angles P-C4'-P energy: -42.578
tors. eta vs tors. theta energy: -105.684
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -1310.259512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.259512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.788732 (E_RNA)
where:
Base-Base interactions energy: -914.901
where: short stacking energy: -377.557
Base-Backbone interact. energy: -2.303
local terms energy: -395.584771
where:
bonds (distance) C4'-P energy: -84.556
bonds (distance) P-C4' energy: -71.580
flat angles C4'-P-C4' energy: -92.012
flat angles P-C4'-P energy: -56.720
tors. eta vs tors. theta energy: -90.717
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -1292.634373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.000969 (E_RNA)
where:
Base-Base interactions energy: -925.792
where: short stacking energy: -383.128
Base-Backbone interact. energy: -0.181
local terms energy: -369.027928
where:
bonds (distance) C4'-P energy: -61.592
bonds (distance) P-C4' energy: -66.892
flat angles C4'-P-C4' energy: -84.367
flat angles P-C4'-P energy: -59.274
tors. eta vs tors. theta energy: -96.903
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -1271.357780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.357780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.923737 (E_RNA)
where:
Base-Base interactions energy: -910.935
where: short stacking energy: -379.461
Base-Backbone interact. energy: -2.004
local terms energy: -359.984758
where:
bonds (distance) C4'-P energy: -56.828
bonds (distance) P-C4' energy: -69.576
flat angles C4'-P-C4' energy: -86.880
flat angles P-C4'-P energy: -49.860
tors. eta vs tors. theta energy: -96.841
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1700.374902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.830477 (E_RNA)
where:
Base-Base interactions energy: -1186.496
where: short stacking energy: -520.550
Base-Backbone interact. energy: -4.300
local terms energy: -511.034137
where:
bonds (distance) C4'-P energy: -97.733
bonds (distance) P-C4' energy: -85.818
flat angles C4'-P-C4' energy: -105.409
flat angles P-C4'-P energy: -74.588
tors. eta vs tors. theta energy: -147.485
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1605.555420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.555420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.656642 (E_RNA)
where:
Base-Base interactions energy: -1118.808
where: short stacking energy: -483.571
Base-Backbone interact. energy: -0.971
local terms energy: -487.877988
where:
bonds (distance) C4'-P energy: -88.284
bonds (distance) P-C4' energy: -94.046
flat angles C4'-P-C4' energy: -97.331
flat angles P-C4'-P energy: -70.767
tors. eta vs tors. theta energy: -137.450
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1534.675211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.675211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.510661 (E_RNA)
where:
Base-Base interactions energy: -1052.714
where: short stacking energy: -452.321
Base-Backbone interact. energy: -2.033
local terms energy: -481.763896
where:
bonds (distance) C4'-P energy: -83.056
bonds (distance) P-C4' energy: -97.787
flat angles C4'-P-C4' energy: -98.444
flat angles P-C4'-P energy: -67.746
tors. eta vs tors. theta energy: -134.731
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1542.113987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.113987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.607382 (E_RNA)
where:
Base-Base interactions energy: -1075.992
where: short stacking energy: -459.652
Base-Backbone interact. energy: -2.509
local terms energy: -465.106669
where:
bonds (distance) C4'-P energy: -78.803
bonds (distance) P-C4' energy: -91.076
flat angles C4'-P-C4' energy: -95.720
flat angles P-C4'-P energy: -66.063
tors. eta vs tors. theta energy: -133.445
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1480.443703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.443703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.195595 (E_RNA)
where:
Base-Base interactions energy: -1036.076
where: short stacking energy: -446.141
Base-Backbone interact. energy: -1.929
local terms energy: -444.190741
where:
bonds (distance) C4'-P energy: -79.431
bonds (distance) P-C4' energy: -88.762
flat angles C4'-P-C4' energy: -98.078
flat angles P-C4'-P energy: -55.651
tors. eta vs tors. theta energy: -122.269
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1398.115497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.115497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.302132 (E_RNA)
where:
Base-Base interactions energy: -967.442
where: short stacking energy: -410.924
Base-Backbone interact. energy: -2.526
local terms energy: -432.333934
where:
bonds (distance) C4'-P energy: -74.838
bonds (distance) P-C4' energy: -84.274
flat angles C4'-P-C4' energy: -97.906
flat angles P-C4'-P energy: -66.303
tors. eta vs tors. theta energy: -109.013
Dist. restrs. and SS energy: 4.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -1399.327641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.327641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.238100 (E_RNA)
where:
Base-Base interactions energy: -970.461
where: short stacking energy: -404.976
Base-Backbone interact. energy: -2.063
local terms energy: -428.714724
where:
bonds (distance) C4'-P energy: -70.728
bonds (distance) P-C4' energy: -94.624
flat angles C4'-P-C4' energy: -89.824
flat angles P-C4'-P energy: -52.590
tors. eta vs tors. theta energy: -120.949
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -1289.857347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.857347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.139660 (E_RNA)
where:
Base-Base interactions energy: -904.839
where: short stacking energy: -383.028
Base-Backbone interact. energy: -0.897
local terms energy: -386.403434
where:
bonds (distance) C4'-P energy: -59.842
bonds (distance) P-C4' energy: -77.028
flat angles C4'-P-C4' energy: -89.390
flat angles P-C4'-P energy: -60.294
tors. eta vs tors. theta energy: -99.849
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -1287.696296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.696296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.776651 (E_RNA)
where:
Base-Base interactions energy: -914.685
where: short stacking energy: -381.628
Base-Backbone interact. energy: 0.966
local terms energy: -377.057576
where:
bonds (distance) C4'-P energy: -65.164
bonds (distance) P-C4' energy: -60.716
flat angles C4'-P-C4' energy: -90.523
flat angles P-C4'-P energy: -58.734
tors. eta vs tors. theta energy: -101.922
Dist. restrs. and SS energy: 3.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -1253.158930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.670598 (E_RNA)
where:
Base-Base interactions energy: -889.439
where: short stacking energy: -366.674
Base-Backbone interact. energy: -2.331
local terms energy: -363.899767
where:
bonds (distance) C4'-P energy: -57.171
bonds (distance) P-C4' energy: -65.028
flat angles C4'-P-C4' energy: -81.161
flat angles P-C4'-P energy: -53.451
tors. eta vs tors. theta energy: -107.089
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1702.202322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.202322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.567122 (E_RNA)
where:
Base-Base interactions energy: -1176.510
where: short stacking energy: -499.516
Base-Backbone interact. energy: -2.671
local terms energy: -524.385618
where:
bonds (distance) C4'-P energy: -97.020
bonds (distance) P-C4' energy: -102.945
flat angles C4'-P-C4' energy: -113.610
flat angles P-C4'-P energy: -65.436
tors. eta vs tors. theta energy: -145.374
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1631.503218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.503218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.167409 (E_RNA)
where:
Base-Base interactions energy: -1141.736
where: short stacking energy: -495.241
Base-Backbone interact. energy: -1.826
local terms energy: -489.605712
where:
bonds (distance) C4'-P energy: -75.448
bonds (distance) P-C4' energy: -96.006
flat angles C4'-P-C4' energy: -95.437
flat angles P-C4'-P energy: -75.386
tors. eta vs tors. theta energy: -147.329
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1540.913705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.913705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.732816 (E_RNA)
where:
Base-Base interactions energy: -1064.825
where: short stacking energy: -462.218
Base-Backbone interact. energy: -1.694
local terms energy: -477.213537
where:
bonds (distance) C4'-P energy: -83.737
bonds (distance) P-C4' energy: -77.718
flat angles C4'-P-C4' energy: -102.930
flat angles P-C4'-P energy: -74.630
tors. eta vs tors. theta energy: -138.199
Dist. restrs. and SS energy: 2.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1518.166512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.166512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.136670 (E_RNA)
where:
Base-Base interactions energy: -1057.555
where: short stacking energy: -444.807
Base-Backbone interact. energy: -3.388
local terms energy: -459.193635
where:
bonds (distance) C4'-P energy: -77.975
bonds (distance) P-C4' energy: -94.058
flat angles C4'-P-C4' energy: -88.348
flat angles P-C4'-P energy: -65.768
tors. eta vs tors. theta energy: -133.045
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1479.037411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.037411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.122787 (E_RNA)
where:
Base-Base interactions energy: -1055.556
where: short stacking energy: -461.587
Base-Backbone interact. energy: -2.770
local terms energy: -422.796067
where:
bonds (distance) C4'-P energy: -77.885
bonds (distance) P-C4' energy: -73.763
flat angles C4'-P-C4' energy: -90.719
flat angles P-C4'-P energy: -55.768
tors. eta vs tors. theta energy: -124.661
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1395.410811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.804932 (E_RNA)
where:
Base-Base interactions energy: -989.442
where: short stacking energy: -420.253
Base-Backbone interact. energy: -0.633
local terms energy: -407.729187
where:
bonds (distance) C4'-P energy: -78.867
bonds (distance) P-C4' energy: -76.541
flat angles C4'-P-C4' energy: -100.075
flat angles P-C4'-P energy: -53.821
tors. eta vs tors. theta energy: -98.425
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -1388.951216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.951216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.549121 (E_RNA)
where:
Base-Base interactions energy: -988.178
where: short stacking energy: -421.269
Base-Backbone interact. energy: -1.192
local terms energy: -404.179358
where:
bonds (distance) C4'-P energy: -70.298
bonds (distance) P-C4' energy: -79.140
flat angles C4'-P-C4' energy: -89.534
flat angles P-C4'-P energy: -48.429
tors. eta vs tors. theta energy: -116.779
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -1280.463078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.463078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.933201 (E_RNA)
where:
Base-Base interactions energy: -912.953
where: short stacking energy: -374.031
Base-Backbone interact. energy: -1.727
local terms energy: -368.253394
where:
bonds (distance) C4'-P energy: -71.012
bonds (distance) P-C4' energy: -71.835
flat angles C4'-P-C4' energy: -78.354
flat angles P-C4'-P energy: -43.520
tors. eta vs tors. theta energy: -103.533
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -1295.542524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.542524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.588862 (E_RNA)
where:
Base-Base interactions energy: -898.544
where: short stacking energy: -396.717
Base-Backbone interact. energy: -2.591
local terms energy: -398.453400
where:
bonds (distance) C4'-P energy: -69.571
bonds (distance) P-C4' energy: -68.460
flat angles C4'-P-C4' energy: -99.160
flat angles P-C4'-P energy: -53.172
tors. eta vs tors. theta energy: -108.091
Dist. restrs. and SS energy: 4.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -1267.495451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.495451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.812538 (E_RNA)
where:
Base-Base interactions energy: -924.544
where: short stacking energy: -367.428
Base-Backbone interact. energy: -0.777
local terms energy: -344.491849
where:
bonds (distance) C4'-P energy: -61.959
bonds (distance) P-C4' energy: -69.849
flat angles C4'-P-C4' energy: -69.901
flat angles P-C4'-P energy: -41.217
tors. eta vs tors. theta energy: -101.565
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1679.621277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.621277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.636310 (E_RNA)
where:
Base-Base interactions energy: -1197.459
where: short stacking energy: -504.049
Base-Backbone interact. energy: -1.603
local terms energy: -481.573957
where:
bonds (distance) C4'-P energy: -90.300
bonds (distance) P-C4' energy: -88.224
flat angles C4'-P-C4' energy: -97.656
flat angles P-C4'-P energy: -61.791
tors. eta vs tors. theta energy: -143.604
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1592.125868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.125868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.155638 (E_RNA)
where:
Base-Base interactions energy: -1107.788
where: short stacking energy: -470.966
Base-Backbone interact. energy: -4.250
local terms energy: -482.117299
where:
bonds (distance) C4'-P energy: -81.817
bonds (distance) P-C4' energy: -84.008
flat angles C4'-P-C4' energy: -97.108
flat angles P-C4'-P energy: -78.789
tors. eta vs tors. theta energy: -140.395
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1553.812713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.812713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.515275 (E_RNA)
where:
Base-Base interactions energy: -1092.909
where: short stacking energy: -471.880
Base-Backbone interact. energy: -1.841
local terms energy: -460.765179
where:
bonds (distance) C4'-P energy: -67.053
bonds (distance) P-C4' energy: -98.872
flat angles C4'-P-C4' energy: -104.758
flat angles P-C4'-P energy: -69.655
tors. eta vs tors. theta energy: -120.427
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1529.859424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.859424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.108321 (E_RNA)
where:
Base-Base interactions energy: -1060.209
where: short stacking energy: -459.973
Base-Backbone interact. energy: -3.085
local terms energy: -468.814252
where:
bonds (distance) C4'-P energy: -81.917
bonds (distance) P-C4' energy: -87.072
flat angles C4'-P-C4' energy: -98.836
flat angles P-C4'-P energy: -65.496
tors. eta vs tors. theta energy: -135.493
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1451.974566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.974566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.671664 (E_RNA)
where:
Base-Base interactions energy: -1008.751
where: short stacking energy: -436.362
Base-Backbone interact. energy: -2.396
local terms energy: -442.524889
where:
bonds (distance) C4'-P energy: -81.124
bonds (distance) P-C4' energy: -84.513
flat angles C4'-P-C4' energy: -93.333
flat angles P-C4'-P energy: -65.787
tors. eta vs tors. theta energy: -117.768
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1430.270978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.270978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.548725 (E_RNA)
where:
Base-Base interactions energy: -993.902
where: short stacking energy: -459.603
Base-Backbone interact. energy: 0.426
local terms energy: -440.071952
where:
bonds (distance) C4'-P energy: -79.854
bonds (distance) P-C4' energy: -89.570
flat angles C4'-P-C4' energy: -86.819
flat angles P-C4'-P energy: -54.296
tors. eta vs tors. theta energy: -129.532
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -1351.767353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.767353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.931223 (E_RNA)
where:
Base-Base interactions energy: -938.658
where: short stacking energy: -393.924
Base-Backbone interact. energy: -1.008
local terms energy: -414.264664
where:
bonds (distance) C4'-P energy: -81.172
bonds (distance) P-C4' energy: -81.543
flat angles C4'-P-C4' energy: -84.093
flat angles P-C4'-P energy: -58.778
tors. eta vs tors. theta energy: -108.679
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -1308.604754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.604754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.203962 (E_RNA)
where:
Base-Base interactions energy: -924.272
where: short stacking energy: -390.423
Base-Backbone interact. energy: -0.621
local terms energy: -386.310877
where:
bonds (distance) C4'-P energy: -66.423
bonds (distance) P-C4' energy: -89.264
flat angles C4'-P-C4' energy: -83.309
flat angles P-C4'-P energy: -49.696
tors. eta vs tors. theta energy: -97.619
Dist. restrs. and SS energy: 2.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -1291.762934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.762934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.592185 (E_RNA)
where:
Base-Base interactions energy: -927.030
where: short stacking energy: -399.574
Base-Backbone interact. energy: -3.004
local terms energy: -363.558357
where:
bonds (distance) C4'-P energy: -70.163
bonds (distance) P-C4' energy: -69.684
flat angles C4'-P-C4' energy: -85.651
flat angles P-C4'-P energy: -40.426
tors. eta vs tors. theta energy: -97.634
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -1293.866343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.866343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.192161 (E_RNA)
where:
Base-Base interactions energy: -897.918
where: short stacking energy: -366.595
Base-Backbone interact. energy: 2.191
local terms energy: -400.464910
where:
bonds (distance) C4'-P energy: -65.945
bonds (distance) P-C4' energy: -80.149
flat angles C4'-P-C4' energy: -91.543
flat angles P-C4'-P energy: -55.954
tors. eta vs tors. theta energy: -106.875
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1685.177834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.177834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.865469 (E_RNA)
where:
Base-Base interactions energy: -1190.148
where: short stacking energy: -497.124
Base-Backbone interact. energy: -2.297
local terms energy: -494.420627
where:
bonds (distance) C4'-P energy: -88.649
bonds (distance) P-C4' energy: -87.708
flat angles C4'-P-C4' energy: -106.409
flat angles P-C4'-P energy: -67.075
tors. eta vs tors. theta energy: -144.579
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1616.315101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.315101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.339301 (E_RNA)
where:
Base-Base interactions energy: -1132.805
where: short stacking energy: -480.545
Base-Backbone interact. energy: -5.581
local terms energy: -478.952703
where:
bonds (distance) C4'-P energy: -85.836
bonds (distance) P-C4' energy: -79.803
flat angles C4'-P-C4' energy: -98.891
flat angles P-C4'-P energy: -71.192
tors. eta vs tors. theta energy: -143.231
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1551.195736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.195736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.268093 (E_RNA)
where:
Base-Base interactions energy: -1077.636
where: short stacking energy: -468.609
Base-Backbone interact. energy: 1.639
local terms energy: -477.271112
where:
bonds (distance) C4'-P energy: -96.723
bonds (distance) P-C4' energy: -86.044
flat angles C4'-P-C4' energy: -101.635
flat angles P-C4'-P energy: -68.767
tors. eta vs tors. theta energy: -124.102
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1524.914426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.807885 (E_RNA)
where:
Base-Base interactions energy: -1056.564
where: short stacking energy: -466.131
Base-Backbone interact. energy: -1.266
local terms energy: -467.977968
where:
bonds (distance) C4'-P energy: -85.127
bonds (distance) P-C4' energy: -85.235
flat angles C4'-P-C4' energy: -102.992
flat angles P-C4'-P energy: -62.271
tors. eta vs tors. theta energy: -132.352
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1461.850965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.850965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.683198 (E_RNA)
where:
Base-Base interactions energy: -1021.859
where: short stacking energy: -426.006
Base-Backbone interact. energy: -0.983
local terms energy: -440.840793
where:
bonds (distance) C4'-P energy: -81.197
bonds (distance) P-C4' energy: -91.673
flat angles C4'-P-C4' energy: -98.288
flat angles P-C4'-P energy: -53.525
tors. eta vs tors. theta energy: -116.157
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1400.620517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.620517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.871304 (E_RNA)
where:
Base-Base interactions energy: -982.938
where: short stacking energy: -411.916
Base-Backbone interact. energy: 2.559
local terms energy: -422.492731
where:
bonds (distance) C4'-P energy: -72.777
bonds (distance) P-C4' energy: -73.122
flat angles C4'-P-C4' energy: -98.358
flat angles P-C4'-P energy: -59.782
tors. eta vs tors. theta energy: -118.454
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1354.709742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.709742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.663725 (E_RNA)
where:
Base-Base interactions energy: -933.190
where: short stacking energy: -397.327
Base-Backbone interact. energy: -1.469
local terms energy: -422.005036
where:
bonds (distance) C4'-P energy: -76.290
bonds (distance) P-C4' energy: -88.253
flat angles C4'-P-C4' energy: -87.091
flat angles P-C4'-P energy: -58.489
tors. eta vs tors. theta energy: -111.882
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -1329.686119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.686119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.941303 (E_RNA)
where:
Base-Base interactions energy: -941.809
where: short stacking energy: -397.319
Base-Backbone interact. energy: 3.617
local terms energy: -392.748905
where:
bonds (distance) C4'-P energy: -88.040
bonds (distance) P-C4' energy: -67.886
flat angles C4'-P-C4' energy: -86.174
flat angles P-C4'-P energy: -49.680
tors. eta vs tors. theta energy: -100.969
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -1295.690230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.686612 (E_RNA)
where:
Base-Base interactions energy: -913.039
where: short stacking energy: -385.990
Base-Backbone interact. energy: -1.068
local terms energy: -383.579375
where:
bonds (distance) C4'-P energy: -69.226
bonds (distance) P-C4' energy: -84.394
flat angles C4'-P-C4' energy: -77.895
flat angles P-C4'-P energy: -55.071
tors. eta vs tors. theta energy: -96.994
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -1250.089597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.089597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.476726 (E_RNA)
where:
Base-Base interactions energy: -877.379
where: short stacking energy: -370.298
Base-Backbone interact. energy: -0.714
local terms energy: -377.383492
where:
bonds (distance) C4'-P energy: -77.014
bonds (distance) P-C4' energy: -73.502
flat angles C4'-P-C4' energy: -78.777
flat angles P-C4'-P energy: -43.126
tors. eta vs tors. theta energy: -104.965
Dist. restrs. and SS energy: 5.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1682.149643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.117046 (E_RNA)
where:
Base-Base interactions energy: -1184.481
where: short stacking energy: -505.616
Base-Backbone interact. energy: -1.150
local terms energy: -498.486180
where:
bonds (distance) C4'-P energy: -81.183
bonds (distance) P-C4' energy: -94.261
flat angles C4'-P-C4' energy: -106.567
flat angles P-C4'-P energy: -69.055
tors. eta vs tors. theta energy: -147.420
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1632.523584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.523584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.288340 (E_RNA)
where:
Base-Base interactions energy: -1157.518
where: short stacking energy: -480.567
Base-Backbone interact. energy: -1.035
local terms energy: -475.735116
where:
bonds (distance) C4'-P energy: -81.796
bonds (distance) P-C4' energy: -91.017
flat angles C4'-P-C4' energy: -97.176
flat angles P-C4'-P energy: -66.955
tors. eta vs tors. theta energy: -138.790
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1551.088938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.088938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.609682 (E_RNA)
where:
Base-Base interactions energy: -1073.171
where: short stacking energy: -460.347
Base-Backbone interact. energy: -0.398
local terms energy: -479.040724
where:
bonds (distance) C4'-P energy: -90.615
bonds (distance) P-C4' energy: -86.207
flat angles C4'-P-C4' energy: -92.486
flat angles P-C4'-P energy: -68.714
tors. eta vs tors. theta energy: -141.019
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1509.574424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.574424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.475565 (E_RNA)
where:
Base-Base interactions energy: -1072.243
where: short stacking energy: -434.273
Base-Backbone interact. energy: -2.582
local terms energy: -437.650251
where:
bonds (distance) C4'-P energy: -70.239
bonds (distance) P-C4' energy: -85.992
flat angles C4'-P-C4' energy: -98.591
flat angles P-C4'-P energy: -65.918
tors. eta vs tors. theta energy: -116.910
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1466.593530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.593530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.378719 (E_RNA)
where:
Base-Base interactions energy: -1027.198
where: short stacking energy: -441.689
Base-Backbone interact. energy: 0.166
local terms energy: -441.346613
where:
bonds (distance) C4'-P energy: -78.469
bonds (distance) P-C4' energy: -87.534
flat angles C4'-P-C4' energy: -90.117
flat angles P-C4'-P energy: -62.121
tors. eta vs tors. theta energy: -123.107
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1415.838126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.838126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.860230 (E_RNA)
where:
Base-Base interactions energy: -997.168
where: short stacking energy: -421.913
Base-Backbone interact. energy: -1.837
local terms energy: -420.855427
where:
bonds (distance) C4'-P energy: -74.871
bonds (distance) P-C4' energy: -75.948
flat angles C4'-P-C4' energy: -88.911
flat angles P-C4'-P energy: -54.823
tors. eta vs tors. theta energy: -126.302
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -1395.519894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.519894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.778853 (E_RNA)
where:
Base-Base interactions energy: -973.939
where: short stacking energy: -418.369
Base-Backbone interact. energy: 0.063
local terms energy: -422.903214
where:
bonds (distance) C4'-P energy: -80.917
bonds (distance) P-C4' energy: -73.182
flat angles C4'-P-C4' energy: -90.896
flat angles P-C4'-P energy: -54.360
tors. eta vs tors. theta energy: -123.548
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -1319.219776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.219776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.257390 (E_RNA)
where:
Base-Base interactions energy: -921.767
where: short stacking energy: -384.417
Base-Backbone interact. energy: -1.274
local terms energy: -399.216361
where:
bonds (distance) C4'-P energy: -77.062
bonds (distance) P-C4' energy: -76.586
flat angles C4'-P-C4' energy: -80.760
flat angles P-C4'-P energy: -55.636
tors. eta vs tors. theta energy: -109.173
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -1305.545921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.545921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.558969 (E_RNA)
where:
Base-Base interactions energy: -904.279
where: short stacking energy: -385.683
Base-Backbone interact. energy: -2.092
local terms energy: -401.188676
where:
bonds (distance) C4'-P energy: -64.767
bonds (distance) P-C4' energy: -71.003
flat angles C4'-P-C4' energy: -94.035
flat angles P-C4'-P energy: -55.956
tors. eta vs tors. theta energy: -115.427
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -1231.800232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.800232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.106537 (E_RNA)
where:
Base-Base interactions energy: -862.410
where: short stacking energy: -345.001
Base-Backbone interact. energy: 0.961
local terms energy: -373.658255
where:
bonds (distance) C4'-P energy: -71.802
bonds (distance) P-C4' energy: -81.752
flat angles C4'-P-C4' energy: -80.538
flat angles P-C4'-P energy: -41.576
tors. eta vs tors. theta energy: -97.991
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1690.075520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.075520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.321703 (E_RNA)
where:
Base-Base interactions energy: -1183.227
where: short stacking energy: -500.904
Base-Backbone interact. energy: -0.352
local terms energy: -507.742854
where:
bonds (distance) C4'-P energy: -97.279
bonds (distance) P-C4' energy: -90.062
flat angles C4'-P-C4' energy: -106.307
flat angles P-C4'-P energy: -69.836
tors. eta vs tors. theta energy: -144.258
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1651.218479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.218479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.061444 (E_RNA)
where:
Base-Base interactions energy: -1156.037
where: short stacking energy: -496.317
Base-Backbone interact. energy: -3.075
local terms energy: -494.949014
where:
bonds (distance) C4'-P energy: -93.033
bonds (distance) P-C4' energy: -97.058
flat angles C4'-P-C4' energy: -97.284
flat angles P-C4'-P energy: -72.019
tors. eta vs tors. theta energy: -135.554
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1548.867889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.867889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.584412 (E_RNA)
where:
Base-Base interactions energy: -1104.802
where: short stacking energy: -463.687
Base-Backbone interact. energy: -3.467
local terms energy: -443.316239
where:
bonds (distance) C4'-P energy: -81.696
bonds (distance) P-C4' energy: -75.323
flat angles C4'-P-C4' energy: -103.307
flat angles P-C4'-P energy: -59.035
tors. eta vs tors. theta energy: -123.955
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1513.214327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.214327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.039398 (E_RNA)
where:
Base-Base interactions energy: -1055.427
where: short stacking energy: -473.562
Base-Backbone interact. energy: -1.986
local terms energy: -457.626614
where:
bonds (distance) C4'-P energy: -72.095
bonds (distance) P-C4' energy: -90.110
flat angles C4'-P-C4' energy: -103.230
flat angles P-C4'-P energy: -64.250
tors. eta vs tors. theta energy: -127.942
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1514.691622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.691622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.452449 (E_RNA)
where:
Base-Base interactions energy: -1059.226
where: short stacking energy: -451.603
Base-Backbone interact. energy: -0.431
local terms energy: -457.795580
where:
bonds (distance) C4'-P energy: -83.809
bonds (distance) P-C4' energy: -90.225
flat angles C4'-P-C4' energy: -99.250
flat angles P-C4'-P energy: -59.299
tors. eta vs tors. theta energy: -125.213
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1451.194623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.194623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.303739 (E_RNA)
where:
Base-Base interactions energy: -1046.411
where: short stacking energy: -459.726
Base-Backbone interact. energy: 1.006
local terms energy: -408.898524
where:
bonds (distance) C4'-P energy: -77.459
bonds (distance) P-C4' energy: -64.560
flat angles C4'-P-C4' energy: -85.733
flat angles P-C4'-P energy: -60.374
tors. eta vs tors. theta energy: -120.772
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -1393.816506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.816506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.720952 (E_RNA)
where:
Base-Base interactions energy: -964.259
where: short stacking energy: -452.736
Base-Backbone interact. energy: 0.211
local terms energy: -432.673416
where:
bonds (distance) C4'-P energy: -73.869
bonds (distance) P-C4' energy: -81.015
flat angles C4'-P-C4' energy: -94.699
flat angles P-C4'-P energy: -49.036
tors. eta vs tors. theta energy: -134.055
Dist. restrs. and SS energy: 2.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -1317.312089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.312089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.830641 (E_RNA)
where:
Base-Base interactions energy: -930.007
where: short stacking energy: -390.128
Base-Backbone interact. energy: -0.530
local terms energy: -388.293431
where:
bonds (distance) C4'-P energy: -72.353
bonds (distance) P-C4' energy: -74.518
flat angles C4'-P-C4' energy: -94.812
flat angles P-C4'-P energy: -40.432
tors. eta vs tors. theta energy: -106.178
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -1304.565063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.565063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.924459 (E_RNA)
where:
Base-Base interactions energy: -924.354
where: short stacking energy: -401.339
Base-Backbone interact. energy: 1.411
local terms energy: -383.982123
where:
bonds (distance) C4'-P energy: -83.015
bonds (distance) P-C4' energy: -69.765
flat angles C4'-P-C4' energy: -88.366
flat angles P-C4'-P energy: -51.292
tors. eta vs tors. theta energy: -91.543
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -1200.751439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.751439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.243281 (E_RNA)
where:
Base-Base interactions energy: -824.591
where: short stacking energy: -354.762
Base-Backbone interact. energy: -2.182
local terms energy: -381.469996
where:
bonds (distance) C4'-P energy: -60.575
bonds (distance) P-C4' energy: -79.535
flat angles C4'-P-C4' energy: -86.249
flat angles P-C4'-P energy: -45.802
tors. eta vs tors. theta energy: -109.309
Dist. restrs. and SS energy: 7.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1669.222655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.222655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.309386 (E_RNA)
where:
Base-Base interactions energy: -1167.430
where: short stacking energy: -509.772
Base-Backbone interact. energy: -0.641
local terms energy: -503.238270
where:
bonds (distance) C4'-P energy: -82.555
bonds (distance) P-C4' energy: -91.557
flat angles C4'-P-C4' energy: -100.648
flat angles P-C4'-P energy: -77.280
tors. eta vs tors. theta energy: -151.198
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1613.337653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.337653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.378294 (E_RNA)
where:
Base-Base interactions energy: -1136.183
where: short stacking energy: -454.111
Base-Backbone interact. energy: -2.689
local terms energy: -477.505922
where:
bonds (distance) C4'-P energy: -77.375
bonds (distance) P-C4' energy: -93.799
flat angles C4'-P-C4' energy: -108.652
flat angles P-C4'-P energy: -68.035
tors. eta vs tors. theta energy: -129.644
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1535.269329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.269329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.278566 (E_RNA)
where:
Base-Base interactions energy: -1084.323
where: short stacking energy: -452.058
Base-Backbone interact. energy: 1.759
local terms energy: -454.714242
where:
bonds (distance) C4'-P energy: -88.890
bonds (distance) P-C4' energy: -79.725
flat angles C4'-P-C4' energy: -98.553
flat angles P-C4'-P energy: -65.038
tors. eta vs tors. theta energy: -122.507
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1541.783098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.783098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.734546 (E_RNA)
where:
Base-Base interactions energy: -1082.990
where: short stacking energy: -454.306
Base-Backbone interact. energy: -0.318
local terms energy: -460.426637
where:
bonds (distance) C4'-P energy: -90.207
bonds (distance) P-C4' energy: -87.747
flat angles C4'-P-C4' energy: -97.090
flat angles P-C4'-P energy: -63.028
tors. eta vs tors. theta energy: -122.355
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1492.360993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.360993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.888383 (E_RNA)
where:
Base-Base interactions energy: -1039.576
where: short stacking energy: -440.525
Base-Backbone interact. energy: -2.432
local terms energy: -452.879875
where:
bonds (distance) C4'-P energy: -85.429
bonds (distance) P-C4' energy: -78.019
flat angles C4'-P-C4' energy: -94.927
flat angles P-C4'-P energy: -71.551
tors. eta vs tors. theta energy: -122.955
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -1420.799865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.799865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.705909 (E_RNA)
where:
Base-Base interactions energy: -1006.594
where: short stacking energy: -424.074
Base-Backbone interact. energy: -2.504
local terms energy: -414.607336
where:
bonds (distance) C4'-P energy: -60.430
bonds (distance) P-C4' energy: -101.279
flat angles C4'-P-C4' energy: -75.649
flat angles P-C4'-P energy: -65.223
tors. eta vs tors. theta energy: -112.026
Dist. restrs. and SS energy: 2.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -1379.050252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.050252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.127949 (E_RNA)
where:
Base-Base interactions energy: -999.320
where: short stacking energy: -396.190
Base-Backbone interact. energy: -2.690
local terms energy: -378.118075
where:
bonds (distance) C4'-P energy: -65.199
bonds (distance) P-C4' energy: -69.992
flat angles C4'-P-C4' energy: -87.797
flat angles P-C4'-P energy: -54.301
tors. eta vs tors. theta energy: -100.829
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -1359.789245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.789245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.301348 (E_RNA)
where:
Base-Base interactions energy: -935.310
where: short stacking energy: -390.011
Base-Backbone interact. energy: -2.671
local terms energy: -424.320246
where:
bonds (distance) C4'-P energy: -82.775
bonds (distance) P-C4' energy: -86.060
flat angles C4'-P-C4' energy: -87.913
flat angles P-C4'-P energy: -60.439
tors. eta vs tors. theta energy: -107.134
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -1280.147408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.147408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.518864 (E_RNA)
where:
Base-Base interactions energy: -885.226
where: short stacking energy: -373.443
Base-Backbone interact. energy: -0.849
local terms energy: -396.443411
where:
bonds (distance) C4'-P energy: -71.531
bonds (distance) P-C4' energy: -76.834
flat angles C4'-P-C4' energy: -86.517
flat angles P-C4'-P energy: -54.171
tors. eta vs tors. theta energy: -107.391
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -1273.220159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.220159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.773551 (E_RNA)
where:
Base-Base interactions energy: -902.293
where: short stacking energy: -365.481
Base-Backbone interact. energy: -1.754
local terms energy: -370.725964
where:
bonds (distance) C4'-P energy: -57.564
bonds (distance) P-C4' energy: -75.703
flat angles C4'-P-C4' energy: -78.632
flat angles P-C4'-P energy: -60.270
tors. eta vs tors. theta energy: -98.557
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1661.668773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.668773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.895176 (E_RNA)
where:
Base-Base interactions energy: -1162.381
where: short stacking energy: -498.405
Base-Backbone interact. energy: -2.621
local terms energy: -497.893365
where:
bonds (distance) C4'-P energy: -82.256
bonds (distance) P-C4' energy: -93.366
flat angles C4'-P-C4' energy: -103.879
flat angles P-C4'-P energy: -75.849
tors. eta vs tors. theta energy: -142.543
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1653.013060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.935896 (E_RNA)
where:
Base-Base interactions energy: -1169.126
where: short stacking energy: -485.542
Base-Backbone interact. energy: -2.481
local terms energy: -482.329081
where:
bonds (distance) C4'-P energy: -81.825
bonds (distance) P-C4' energy: -90.152
flat angles C4'-P-C4' energy: -107.077
flat angles P-C4'-P energy: -64.435
tors. eta vs tors. theta energy: -138.840
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1544.236519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.321679 (E_RNA)
where:
Base-Base interactions energy: -1092.586
where: short stacking energy: -480.355
Base-Backbone interact. energy: 2.399
local terms energy: -457.135546
where:
bonds (distance) C4'-P energy: -78.569
bonds (distance) P-C4' energy: -85.397
flat angles C4'-P-C4' energy: -103.673
flat angles P-C4'-P energy: -57.532
tors. eta vs tors. theta energy: -131.964
Dist. restrs. and SS energy: 3.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1540.947438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.947438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.611288 (E_RNA)
where:
Base-Base interactions energy: -1068.081
where: short stacking energy: -470.088
Base-Backbone interact. energy: -1.304
local terms energy: -474.226500
where:
bonds (distance) C4'-P energy: -81.242
bonds (distance) P-C4' energy: -82.264
flat angles C4'-P-C4' energy: -101.730
flat angles P-C4'-P energy: -70.557
tors. eta vs tors. theta energy: -138.434
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1503.675290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.675290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.881873 (E_RNA)
where:
Base-Base interactions energy: -1035.770
where: short stacking energy: -449.489
Base-Backbone interact. energy: -1.661
local terms energy: -468.450681
where:
bonds (distance) C4'-P energy: -81.656
bonds (distance) P-C4' energy: -87.174
flat angles C4'-P-C4' energy: -101.706
flat angles P-C4'-P energy: -72.236
tors. eta vs tors. theta energy: -125.679
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -1423.422465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.810368 (E_RNA)
where:
Base-Base interactions energy: -982.511
where: short stacking energy: -409.444
Base-Backbone interact. energy: -2.735
local terms energy: -439.564175
where:
bonds (distance) C4'-P energy: -77.828
bonds (distance) P-C4' energy: -89.670
flat angles C4'-P-C4' energy: -91.257
flat angles P-C4'-P energy: -63.613
tors. eta vs tors. theta energy: -117.196
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -1377.432655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.432655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.225285 (E_RNA)
where:
Base-Base interactions energy: -941.490
where: short stacking energy: -400.682
Base-Backbone interact. energy: -0.132
local terms energy: -438.603970
where:
bonds (distance) C4'-P energy: -80.309
bonds (distance) P-C4' energy: -90.876
flat angles C4'-P-C4' energy: -95.939
flat angles P-C4'-P energy: -62.216
tors. eta vs tors. theta energy: -109.263
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -1313.792398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.792398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.125075 (E_RNA)
where:
Base-Base interactions energy: -925.048
where: short stacking energy: -382.588
Base-Backbone interact. energy: 2.410
local terms energy: -392.487316
where:
bonds (distance) C4'-P energy: -64.289
bonds (distance) P-C4' energy: -81.616
flat angles C4'-P-C4' energy: -93.262
flat angles P-C4'-P energy: -50.941
tors. eta vs tors. theta energy: -102.380
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -1267.743111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.743111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.461741 (E_RNA)
where:
Base-Base interactions energy: -898.307
where: short stacking energy: -364.098
Base-Backbone interact. energy: -0.599
local terms energy: -373.555665
where:
bonds (distance) C4'-P energy: -67.738
bonds (distance) P-C4' energy: -72.228
flat angles C4'-P-C4' energy: -83.012
flat angles P-C4'-P energy: -51.331
tors. eta vs tors. theta energy: -99.246
Dist. restrs. and SS energy: 4.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -1231.217209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.217209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.560518 (E_RNA)
where:
Base-Base interactions energy: -866.058
where: short stacking energy: -347.036
Base-Backbone interact. energy: -0.310
local terms energy: -367.192818
where:
bonds (distance) C4'-P energy: -69.547
bonds (distance) P-C4' energy: -71.582
flat angles C4'-P-C4' energy: -83.899
flat angles P-C4'-P energy: -46.086
tors. eta vs tors. theta energy: -96.078
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1687.281629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.028930 (E_RNA)
where:
Base-Base interactions energy: -1165.215
where: short stacking energy: -514.620
Base-Backbone interact. energy: -3.376
local terms energy: -520.437188
where:
bonds (distance) C4'-P energy: -100.555
bonds (distance) P-C4' energy: -94.613
flat angles C4'-P-C4' energy: -102.372
flat angles P-C4'-P energy: -76.439
tors. eta vs tors. theta energy: -146.459
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1621.775852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.702829 (E_RNA)
where:
Base-Base interactions energy: -1146.995
where: short stacking energy: -481.033
Base-Backbone interact. energy: 1.163
local terms energy: -477.871028
where:
bonds (distance) C4'-P energy: -97.209
bonds (distance) P-C4' energy: -89.093
flat angles C4'-P-C4' energy: -92.494
flat angles P-C4'-P energy: -60.875
tors. eta vs tors. theta energy: -138.199
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1575.570882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.570882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.443894 (E_RNA)
where:
Base-Base interactions energy: -1099.256
where: short stacking energy: -472.835
Base-Backbone interact. energy: -2.421
local terms energy: -474.767336
where:
bonds (distance) C4'-P energy: -73.835
bonds (distance) P-C4' energy: -93.335
flat angles C4'-P-C4' energy: -105.082
flat angles P-C4'-P energy: -62.811
tors. eta vs tors. theta energy: -139.704
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1517.910215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.910215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.875722 (E_RNA)
where:
Base-Base interactions energy: -1056.146
where: short stacking energy: -441.744
Base-Backbone interact. energy: 0.356
local terms energy: -464.085171
where:
bonds (distance) C4'-P energy: -80.611
bonds (distance) P-C4' energy: -99.202
flat angles C4'-P-C4' energy: -93.603
flat angles P-C4'-P energy: -66.278
tors. eta vs tors. theta energy: -124.390
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1490.387499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.387499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.381173 (E_RNA)
where:
Base-Base interactions energy: -1048.111
where: short stacking energy: -419.924
Base-Backbone interact. energy: -1.202
local terms energy: -443.068781
where:
bonds (distance) C4'-P energy: -89.589
bonds (distance) P-C4' energy: -82.331
flat angles C4'-P-C4' energy: -99.539
flat angles P-C4'-P energy: -60.477
tors. eta vs tors. theta energy: -111.133
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1420.598070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.598070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.820974 (E_RNA)
where:
Base-Base interactions energy: -975.895
where: short stacking energy: -430.233
Base-Backbone interact. energy: -2.140
local terms energy: -443.786284
where:
bonds (distance) C4'-P energy: -73.882
bonds (distance) P-C4' energy: -89.718
flat angles C4'-P-C4' energy: -95.863
flat angles P-C4'-P energy: -51.085
tors. eta vs tors. theta energy: -133.239
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1351.869583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.869583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.241792 (E_RNA)
where:
Base-Base interactions energy: -962.346
where: short stacking energy: -406.314
Base-Backbone interact. energy: 0.672
local terms energy: -392.568551
where:
bonds (distance) C4'-P energy: -62.093
bonds (distance) P-C4' energy: -76.693
flat angles C4'-P-C4' energy: -90.898
flat angles P-C4'-P energy: -49.286
tors. eta vs tors. theta energy: -113.598
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -1338.680850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.680850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.191399 (E_RNA)
where:
Base-Base interactions energy: -944.923
where: short stacking energy: -380.745
Base-Backbone interact. energy: -0.014
local terms energy: -396.254078
where:
bonds (distance) C4'-P energy: -72.665
bonds (distance) P-C4' energy: -74.588
flat angles C4'-P-C4' energy: -89.054
flat angles P-C4'-P energy: -63.424
tors. eta vs tors. theta energy: -96.523
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -1273.020428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.020428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.767149 (E_RNA)
where:
Base-Base interactions energy: -901.047
where: short stacking energy: -405.614
Base-Backbone interact. energy: -1.526
local terms energy: -372.193730
where:
bonds (distance) C4'-P energy: -72.748
bonds (distance) P-C4' energy: -70.942
flat angles C4'-P-C4' energy: -87.309
flat angles P-C4'-P energy: -49.380
tors. eta vs tors. theta energy: -91.816
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -1241.700856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.700856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.559854 (E_RNA)
where:
Base-Base interactions energy: -866.283
where: short stacking energy: -348.019
Base-Backbone interact. energy: -1.108
local terms energy: -377.169406
where:
bonds (distance) C4'-P energy: -69.303
bonds (distance) P-C4' energy: -86.582
flat angles C4'-P-C4' energy: -73.198
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -100.090
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1681.733674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.733674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.700606 (E_RNA)
where:
Base-Base interactions energy: -1188.952
where: short stacking energy: -496.587
Base-Backbone interact. energy: 0.075
local terms energy: -494.823800
where:
bonds (distance) C4'-P energy: -84.703
bonds (distance) P-C4' energy: -89.459
flat angles C4'-P-C4' energy: -98.633
flat angles P-C4'-P energy: -71.598
tors. eta vs tors. theta energy: -150.430
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1607.413101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.413101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.694836 (E_RNA)
where:
Base-Base interactions energy: -1130.406
where: short stacking energy: -470.327
Base-Backbone interact. energy: -1.653
local terms energy: -476.635978
where:
bonds (distance) C4'-P energy: -76.205
bonds (distance) P-C4' energy: -98.114
flat angles C4'-P-C4' energy: -99.605
flat angles P-C4'-P energy: -65.062
tors. eta vs tors. theta energy: -137.650
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1594.078227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.078227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.033070 (E_RNA)
where:
Base-Base interactions energy: -1122.097
where: short stacking energy: -493.509
Base-Backbone interact. energy: -1.016
local terms energy: -473.920785
where:
bonds (distance) C4'-P energy: -89.299
bonds (distance) P-C4' energy: -89.976
flat angles C4'-P-C4' energy: -94.231
flat angles P-C4'-P energy: -54.896
tors. eta vs tors. theta energy: -145.518
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1495.416373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.358963 (E_RNA)
where:
Base-Base interactions energy: -1032.041
where: short stacking energy: -447.286
Base-Backbone interact. energy: -1.237
local terms energy: -465.081421
where:
bonds (distance) C4'-P energy: -82.071
bonds (distance) P-C4' energy: -94.456
flat angles C4'-P-C4' energy: -103.711
flat angles P-C4'-P energy: -61.384
tors. eta vs tors. theta energy: -123.459
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1478.066526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.066526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.041324 (E_RNA)
where:
Base-Base interactions energy: -1041.231
where: short stacking energy: -431.189
Base-Backbone interact. energy: -0.905
local terms energy: -437.905017
where:
bonds (distance) C4'-P energy: -69.777
bonds (distance) P-C4' energy: -85.843
flat angles C4'-P-C4' energy: -89.624
flat angles P-C4'-P energy: -64.751
tors. eta vs tors. theta energy: -127.909
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1402.295270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.295270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.627749 (E_RNA)
where:
Base-Base interactions energy: -975.646
where: short stacking energy: -429.526
Base-Backbone interact. energy: -2.242
local terms energy: -425.739745
where:
bonds (distance) C4'-P energy: -81.638
bonds (distance) P-C4' energy: -83.588
flat angles C4'-P-C4' energy: -93.242
flat angles P-C4'-P energy: -53.813
tors. eta vs tors. theta energy: -113.459
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -1397.894022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.894022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.374595 (E_RNA)
where:
Base-Base interactions energy: -998.384
where: short stacking energy: -433.337
Base-Backbone interact. energy: -1.923
local terms energy: -399.067481
where:
bonds (distance) C4'-P energy: -52.112
bonds (distance) P-C4' energy: -82.668
flat angles C4'-P-C4' energy: -88.141
flat angles P-C4'-P energy: -59.706
tors. eta vs tors. theta energy: -116.440
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1340.614045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.614045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.841242 (E_RNA)
where:
Base-Base interactions energy: -931.770
where: short stacking energy: -403.042
Base-Backbone interact. energy: -1.446
local terms energy: -410.624991
where:
bonds (distance) C4'-P energy: -83.397
bonds (distance) P-C4' energy: -82.111
flat angles C4'-P-C4' energy: -84.583
flat angles P-C4'-P energy: -49.077
tors. eta vs tors. theta energy: -111.458
Dist. restrs. and SS energy: 3.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -1285.522656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.522656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.789336 (E_RNA)
where:
Base-Base interactions energy: -887.940
where: short stacking energy: -375.112
Base-Backbone interact. energy: 0.281
local terms energy: -402.129498
where:
bonds (distance) C4'-P energy: -78.872
bonds (distance) P-C4' energy: -79.985
flat angles C4'-P-C4' energy: -85.710
flat angles P-C4'-P energy: -59.570
tors. eta vs tors. theta energy: -97.991
Dist. restrs. and SS energy: 4.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -1212.821004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.821004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.267285 (E_RNA)
where:
Base-Base interactions energy: -868.136
where: short stacking energy: -378.078
Base-Backbone interact. energy: -1.411
local terms energy: -347.719864
where:
bonds (distance) C4'-P energy: -64.416
bonds (distance) P-C4' energy: -74.143
flat angles C4'-P-C4' energy: -76.033
flat angles P-C4'-P energy: -34.305
tors. eta vs tors. theta energy: -98.823
Dist. restrs. and SS energy: 4.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1689.532271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.532271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.091966 (E_RNA)
where:
Base-Base interactions energy: -1184.633
where: short stacking energy: -506.035
Base-Backbone interact. energy: -2.511
local terms energy: -503.947519
where:
bonds (distance) C4'-P energy: -88.865
bonds (distance) P-C4' energy: -107.421
flat angles C4'-P-C4' energy: -106.348
flat angles P-C4'-P energy: -61.746
tors. eta vs tors. theta energy: -139.568
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1614.936046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.936046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.406860 (E_RNA)
where:
Base-Base interactions energy: -1119.575
where: short stacking energy: -465.531
Base-Backbone interact. energy: -2.550
local terms energy: -494.281565
where:
bonds (distance) C4'-P energy: -92.582
bonds (distance) P-C4' energy: -94.944
flat angles C4'-P-C4' energy: -102.050
flat angles P-C4'-P energy: -68.627
tors. eta vs tors. theta energy: -136.078
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1598.938464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.938464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.760624 (E_RNA)
where:
Base-Base interactions energy: -1091.730
where: short stacking energy: -459.927
Base-Backbone interact. energy: -1.466
local terms energy: -507.565429
where:
bonds (distance) C4'-P energy: -88.378
bonds (distance) P-C4' energy: -99.437
flat angles C4'-P-C4' energy: -102.168
flat angles P-C4'-P energy: -73.769
tors. eta vs tors. theta energy: -143.812
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1522.571448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.571448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.251208 (E_RNA)
where:
Base-Base interactions energy: -1085.808
where: short stacking energy: -460.753
Base-Backbone interact. energy: -1.129
local terms energy: -438.314276
where:
bonds (distance) C4'-P energy: -82.039
bonds (distance) P-C4' energy: -77.538
flat angles C4'-P-C4' energy: -96.205
flat angles P-C4'-P energy: -58.180
tors. eta vs tors. theta energy: -124.353
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1467.993761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.993761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.071186 (E_RNA)
where:
Base-Base interactions energy: -1049.669
where: short stacking energy: -432.909
Base-Backbone interact. energy: -0.878
local terms energy: -419.524250
where:
bonds (distance) C4'-P energy: -85.335
bonds (distance) P-C4' energy: -75.499
flat angles C4'-P-C4' energy: -87.569
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -118.743
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1420.582330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.582330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.414232 (E_RNA)
where:
Base-Base interactions energy: -1003.932
where: short stacking energy: -444.359
Base-Backbone interact. energy: -1.918
local terms energy: -417.564142
where:
bonds (distance) C4'-P energy: -50.826
bonds (distance) P-C4' energy: -82.001
flat angles C4'-P-C4' energy: -98.968
flat angles P-C4'-P energy: -61.068
tors. eta vs tors. theta energy: -124.702
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -1396.321604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.321604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.059783 (E_RNA)
where:
Base-Base interactions energy: -967.470
where: short stacking energy: -393.985
Base-Backbone interact. energy: -0.228
local terms energy: -431.362114
where:
bonds (distance) C4'-P energy: -75.583
bonds (distance) P-C4' energy: -83.749
flat angles C4'-P-C4' energy: -90.257
flat angles P-C4'-P energy: -73.401
tors. eta vs tors. theta energy: -108.372
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -1305.937063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.749807 (E_RNA)
where:
Base-Base interactions energy: -938.056
where: short stacking energy: -397.077
Base-Backbone interact. energy: 0.112
local terms energy: -369.805008
where:
bonds (distance) C4'-P energy: -63.248
bonds (distance) P-C4' energy: -68.324
flat angles C4'-P-C4' energy: -81.348
flat angles P-C4'-P energy: -51.255
tors. eta vs tors. theta energy: -105.630
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -1283.342921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.342921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.012253 (E_RNA)
where:
Base-Base interactions energy: -899.894
where: short stacking energy: -376.206
Base-Backbone interact. energy: -2.367
local terms energy: -384.751818
where:
bonds (distance) C4'-P energy: -85.574
bonds (distance) P-C4' energy: -68.290
flat angles C4'-P-C4' energy: -82.350
flat angles P-C4'-P energy: -46.123
tors. eta vs tors. theta energy: -102.415
Dist. restrs. and SS energy: 3.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -1216.613068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.613068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.635777 (E_RNA)
where:
Base-Base interactions energy: -872.403
where: short stacking energy: -334.999
Base-Backbone interact. energy: -1.611
local terms energy: -347.621451
where:
bonds (distance) C4'-P energy: -65.087
bonds (distance) P-C4' energy: -55.558
flat angles C4'-P-C4' energy: -74.637
flat angles P-C4'-P energy: -54.895
tors. eta vs tors. theta energy: -97.445
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1680.310180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.310180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.578305 (E_RNA)
where:
Base-Base interactions energy: -1175.561
where: short stacking energy: -498.684
Base-Backbone interact. energy: -0.865
local terms energy: -505.152904
where:
bonds (distance) C4'-P energy: -96.095
bonds (distance) P-C4' energy: -88.708
flat angles C4'-P-C4' energy: -110.087
flat angles P-C4'-P energy: -72.265
tors. eta vs tors. theta energy: -137.998
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1599.086102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.086102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.862463 (E_RNA)
where:
Base-Base interactions energy: -1121.785
where: short stacking energy: -486.212
Base-Backbone interact. energy: -2.435
local terms energy: -475.641671
where:
bonds (distance) C4'-P energy: -84.922
bonds (distance) P-C4' energy: -88.195
flat angles C4'-P-C4' energy: -95.553
flat angles P-C4'-P energy: -76.612
tors. eta vs tors. theta energy: -130.360
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1588.155877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.155877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.460068 (E_RNA)
where:
Base-Base interactions energy: -1104.578
where: short stacking energy: -470.470
Base-Backbone interact. energy: -0.151
local terms energy: -484.730894
where:
bonds (distance) C4'-P energy: -79.264
bonds (distance) P-C4' energy: -90.259
flat angles C4'-P-C4' energy: -106.129
flat angles P-C4'-P energy: -67.280
tors. eta vs tors. theta energy: -141.798
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1507.577750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.577750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.087192 (E_RNA)
where:
Base-Base interactions energy: -1043.176
where: short stacking energy: -430.443
Base-Backbone interact. energy: -1.760
local terms energy: -464.151580
where:
bonds (distance) C4'-P energy: -79.799
bonds (distance) P-C4' energy: -97.718
flat angles C4'-P-C4' energy: -93.611
flat angles P-C4'-P energy: -68.971
tors. eta vs tors. theta energy: -124.053
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1460.895579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.895579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.039712 (E_RNA)
where:
Base-Base interactions energy: -1005.413
where: short stacking energy: -430.212
Base-Backbone interact. energy: -0.500
local terms energy: -457.126640
where:
bonds (distance) C4'-P energy: -84.551
bonds (distance) P-C4' energy: -94.360
flat angles C4'-P-C4' energy: -95.437
flat angles P-C4'-P energy: -58.639
tors. eta vs tors. theta energy: -124.139
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -1430.758270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.758270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.462360 (E_RNA)
where:
Base-Base interactions energy: -994.258
where: short stacking energy: -427.752
Base-Backbone interact. energy: -0.274
local terms energy: -437.930083
where:
bonds (distance) C4'-P energy: -79.379
bonds (distance) P-C4' energy: -87.497
flat angles C4'-P-C4' energy: -91.301
flat angles P-C4'-P energy: -66.405
tors. eta vs tors. theta energy: -113.348
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -1408.332380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.332380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.213864 (E_RNA)
where:
Base-Base interactions energy: -998.527
where: short stacking energy: -419.926
Base-Backbone interact. energy: -2.707
local terms energy: -407.979998
where:
bonds (distance) C4'-P energy: -58.764
bonds (distance) P-C4' energy: -80.927
flat angles C4'-P-C4' energy: -88.566
flat angles P-C4'-P energy: -52.364
tors. eta vs tors. theta energy: -127.359
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -1318.646929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.646929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.730521 (E_RNA)
where:
Base-Base interactions energy: -932.696
where: short stacking energy: -374.651
Base-Backbone interact. energy: -0.626
local terms energy: -386.408883
where:
bonds (distance) C4'-P energy: -72.351
bonds (distance) P-C4' energy: -73.604
flat angles C4'-P-C4' energy: -79.748
flat angles P-C4'-P energy: -50.648
tors. eta vs tors. theta energy: -110.057
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -1263.396023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.396023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.842182 (E_RNA)
where:
Base-Base interactions energy: -872.421
where: short stacking energy: -396.966
Base-Backbone interact. energy: -1.085
local terms energy: -393.336527
where:
bonds (distance) C4'-P energy: -75.972
bonds (distance) P-C4' energy: -73.902
flat angles C4'-P-C4' energy: -84.957
flat angles P-C4'-P energy: -53.021
tors. eta vs tors. theta energy: -105.485
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -1240.813978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.813978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.588953 (E_RNA)
where:
Base-Base interactions energy: -866.794
where: short stacking energy: -366.534
Base-Backbone interact. energy: -1.006
local terms energy: -375.788508
where:
bonds (distance) C4'-P energy: -74.474
bonds (distance) P-C4' energy: -63.181
flat angles C4'-P-C4' energy: -89.141
flat angles P-C4'-P energy: -53.255
tors. eta vs tors. theta energy: -95.738
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1667.794770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.794770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.693452 (E_RNA)
where:
Base-Base interactions energy: -1172.451
where: short stacking energy: -511.629
Base-Backbone interact. energy: -0.092
local terms energy: -497.151311
where:
bonds (distance) C4'-P energy: -86.870
bonds (distance) P-C4' energy: -86.394
flat angles C4'-P-C4' energy: -102.209
flat angles P-C4'-P energy: -71.249
tors. eta vs tors. theta energy: -150.428
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1613.722536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.722536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.764184 (E_RNA)
where:
Base-Base interactions energy: -1104.608
where: short stacking energy: -474.519
Base-Backbone interact. energy: -3.126
local terms energy: -507.030262
where:
bonds (distance) C4'-P energy: -99.595
bonds (distance) P-C4' energy: -99.187
flat angles C4'-P-C4' energy: -102.083
flat angles P-C4'-P energy: -65.093
tors. eta vs tors. theta energy: -141.073
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1588.154244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.154244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.475868 (E_RNA)
where:
Base-Base interactions energy: -1104.681
where: short stacking energy: -484.337
Base-Backbone interact. energy: -0.995
local terms energy: -483.800433
where:
bonds (distance) C4'-P energy: -89.956
bonds (distance) P-C4' energy: -87.786
flat angles C4'-P-C4' energy: -98.284
flat angles P-C4'-P energy: -64.522
tors. eta vs tors. theta energy: -143.252
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1538.133577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.133577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.787686 (E_RNA)
where:
Base-Base interactions energy: -1071.016
where: short stacking energy: -466.841
Base-Backbone interact. energy: -1.487
local terms energy: -467.284471
where:
bonds (distance) C4'-P energy: -86.922
bonds (distance) P-C4' energy: -87.829
flat angles C4'-P-C4' energy: -94.636
flat angles P-C4'-P energy: -63.560
tors. eta vs tors. theta energy: -134.337
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1485.451190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.451190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.413679 (E_RNA)
where:
Base-Base interactions energy: -1039.446
where: short stacking energy: -459.515
Base-Backbone interact. energy: -1.099
local terms energy: -445.868826
where:
bonds (distance) C4'-P energy: -84.829
bonds (distance) P-C4' energy: -81.303
flat angles C4'-P-C4' energy: -97.893
flat angles P-C4'-P energy: -51.443
tors. eta vs tors. theta energy: -130.400
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1453.290017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.290017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.386465 (E_RNA)
where:
Base-Base interactions energy: -1007.227
where: short stacking energy: -428.589
Base-Backbone interact. energy: 1.025
local terms energy: -449.184759
where:
bonds (distance) C4'-P energy: -86.694
bonds (distance) P-C4' energy: -80.605
flat angles C4'-P-C4' energy: -99.698
flat angles P-C4'-P energy: -59.863
tors. eta vs tors. theta energy: -122.326
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -1390.247083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.247083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.852125 (E_RNA)
where:
Base-Base interactions energy: -980.703
where: short stacking energy: -408.584
Base-Backbone interact. energy: -0.750
local terms energy: -411.398472
where:
bonds (distance) C4'-P energy: -68.813
bonds (distance) P-C4' energy: -79.987
flat angles C4'-P-C4' energy: -99.252
flat angles P-C4'-P energy: -53.518
tors. eta vs tors. theta energy: -109.829
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -1322.845248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.845248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.957640 (E_RNA)
where:
Base-Base interactions energy: -944.696
where: short stacking energy: -394.816
Base-Backbone interact. energy: 0.114
local terms energy: -380.375295
where:
bonds (distance) C4'-P energy: -62.405
bonds (distance) P-C4' energy: -62.541
flat angles C4'-P-C4' energy: -82.528
flat angles P-C4'-P energy: -65.307
tors. eta vs tors. theta energy: -107.594
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -1296.780580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.780580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.945224 (E_RNA)
where:
Base-Base interactions energy: -932.283
where: short stacking energy: -386.943
Base-Backbone interact. energy: 0.096
local terms energy: -369.758394
where:
bonds (distance) C4'-P energy: -62.987
bonds (distance) P-C4' energy: -81.902
flat angles C4'-P-C4' energy: -79.091
flat angles P-C4'-P energy: -44.039
tors. eta vs tors. theta energy: -101.740
Dist. restrs. and SS energy: 5.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -1255.794349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.794349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.737228 (E_RNA)
where:
Base-Base interactions energy: -896.624
where: short stacking energy: -372.803
Base-Backbone interact. energy: 1.259
local terms energy: -366.371817
where:
bonds (distance) C4'-P energy: -64.899
bonds (distance) P-C4' energy: -74.511
flat angles C4'-P-C4' energy: -84.016
flat angles P-C4'-P energy: -46.560
tors. eta vs tors. theta energy: -96.386
Dist. restrs. and SS energy: 5.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1692.298950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.298950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.958305 (E_RNA)
where:
Base-Base interactions energy: -1198.649
where: short stacking energy: -531.136
Base-Backbone interact. energy: -1.321
local terms energy: -493.987831
where:
bonds (distance) C4'-P energy: -79.312
bonds (distance) P-C4' energy: -89.550
flat angles C4'-P-C4' energy: -106.151
flat angles P-C4'-P energy: -68.966
tors. eta vs tors. theta energy: -150.009
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1611.921760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.921760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.882382 (E_RNA)
where:
Base-Base interactions energy: -1140.398
where: short stacking energy: -483.588
Base-Backbone interact. energy: -3.149
local terms energy: -470.335551
where:
bonds (distance) C4'-P energy: -85.657
bonds (distance) P-C4' energy: -87.409
flat angles C4'-P-C4' energy: -93.532
flat angles P-C4'-P energy: -57.014
tors. eta vs tors. theta energy: -146.723
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1570.344272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.344272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.872740 (E_RNA)
where:
Base-Base interactions energy: -1106.448
where: short stacking energy: -469.931
Base-Backbone interact. energy: -0.353
local terms energy: -465.071523
where:
bonds (distance) C4'-P energy: -88.570
bonds (distance) P-C4' energy: -76.006
flat angles C4'-P-C4' energy: -105.352
flat angles P-C4'-P energy: -61.451
tors. eta vs tors. theta energy: -133.692
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1502.543119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.543119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.892343 (E_RNA)
where:
Base-Base interactions energy: -1034.318
where: short stacking energy: -433.405
Base-Backbone interact. energy: -3.762
local terms energy: -465.812381
where:
bonds (distance) C4'-P energy: -96.638
bonds (distance) P-C4' energy: -85.416
flat angles C4'-P-C4' energy: -99.077
flat angles P-C4'-P energy: -61.731
tors. eta vs tors. theta energy: -122.950
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1498.814431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.814431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.845165 (E_RNA)
where:
Base-Base interactions energy: -1050.328
where: short stacking energy: -439.030
Base-Backbone interact. energy: -0.769
local terms energy: -450.747770
where:
bonds (distance) C4'-P energy: -77.039
bonds (distance) P-C4' energy: -87.468
flat angles C4'-P-C4' energy: -98.315
flat angles P-C4'-P energy: -67.965
tors. eta vs tors. theta energy: -119.962
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1429.538814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.538814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.499672 (E_RNA)
where:
Base-Base interactions energy: -1012.295
where: short stacking energy: -431.245
Base-Backbone interact. energy: 1.183
local terms energy: -421.387515
where:
bonds (distance) C4'-P energy: -72.205
bonds (distance) P-C4' energy: -83.402
flat angles C4'-P-C4' energy: -90.551
flat angles P-C4'-P energy: -59.066
tors. eta vs tors. theta energy: -116.164
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1413.948621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.948621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.198894 (E_RNA)
where:
Base-Base interactions energy: -991.519
where: short stacking energy: -441.147
Base-Backbone interact. energy: -1.712
local terms energy: -422.967533
where:
bonds (distance) C4'-P energy: -72.957
bonds (distance) P-C4' energy: -75.556
flat angles C4'-P-C4' energy: -89.285
flat angles P-C4'-P energy: -61.802
tors. eta vs tors. theta energy: -123.368
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -1297.783465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.783465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.452408 (E_RNA)
where:
Base-Base interactions energy: -900.079
where: short stacking energy: -373.265
Base-Backbone interact. energy: -1.175
local terms energy: -399.198433
where:
bonds (distance) C4'-P energy: -76.142
bonds (distance) P-C4' energy: -74.189
flat angles C4'-P-C4' energy: -85.508
flat angles P-C4'-P energy: -56.678
tors. eta vs tors. theta energy: -106.681
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -1266.021342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.021342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.928181 (E_RNA)
where:
Base-Base interactions energy: -892.068
where: short stacking energy: -368.323
Base-Backbone interact. energy: -3.436
local terms energy: -374.424230
where:
bonds (distance) C4'-P energy: -71.905
bonds (distance) P-C4' energy: -78.176
flat angles C4'-P-C4' energy: -79.783
flat angles P-C4'-P energy: -44.876
tors. eta vs tors. theta energy: -99.684
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -1259.175604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.175604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.471015 (E_RNA)
where:
Base-Base interactions energy: -864.647
where: short stacking energy: -363.184
Base-Backbone interact. energy: -2.125
local terms energy: -396.698496
where:
bonds (distance) C4'-P energy: -76.855
bonds (distance) P-C4' energy: -71.084
flat angles C4'-P-C4' energy: -92.084
flat angles P-C4'-P energy: -56.525
tors. eta vs tors. theta energy: -100.151
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1684.201158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.201158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.955209 (E_RNA)
where:
Base-Base interactions energy: -1177.364
where: short stacking energy: -496.954
Base-Backbone interact. energy: -1.361
local terms energy: -507.230591
where:
bonds (distance) C4'-P energy: -96.407
bonds (distance) P-C4' energy: -103.256
flat angles C4'-P-C4' energy: -103.519
flat angles P-C4'-P energy: -65.613
tors. eta vs tors. theta energy: -138.437
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1609.673513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.673513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.046068 (E_RNA)
where:
Base-Base interactions energy: -1136.376
where: short stacking energy: -475.497
Base-Backbone interact. energy: -2.366
local terms energy: -472.304145
where:
bonds (distance) C4'-P energy: -76.284
bonds (distance) P-C4' energy: -96.811
flat angles C4'-P-C4' energy: -101.164
flat angles P-C4'-P energy: -63.430
tors. eta vs tors. theta energy: -134.616
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1595.720693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.720693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.796080 (E_RNA)
where:
Base-Base interactions energy: -1112.887
where: short stacking energy: -489.084
Base-Backbone interact. energy: -0.250
local terms energy: -484.658741
where:
bonds (distance) C4'-P energy: -85.691
bonds (distance) P-C4' energy: -84.206
flat angles C4'-P-C4' energy: -99.459
flat angles P-C4'-P energy: -73.765
tors. eta vs tors. theta energy: -141.537
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1468.606573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.271292 (E_RNA)
where:
Base-Base interactions energy: -1026.461
where: short stacking energy: -430.480
Base-Backbone interact. energy: -1.484
local terms energy: -443.326570
where:
bonds (distance) C4'-P energy: -85.055
bonds (distance) P-C4' energy: -89.072
flat angles C4'-P-C4' energy: -93.587
flat angles P-C4'-P energy: -61.031
tors. eta vs tors. theta energy: -114.581
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1460.390132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.390132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.964866 (E_RNA)
where:
Base-Base interactions energy: -1018.047
where: short stacking energy: -434.243
Base-Backbone interact. energy: -3.704
local terms energy: -442.214263
where:
bonds (distance) C4'-P energy: -62.812
bonds (distance) P-C4' energy: -80.251
flat angles C4'-P-C4' energy: -101.832
flat angles P-C4'-P energy: -67.333
tors. eta vs tors. theta energy: -129.987
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1463.734046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.734046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.484982 (E_RNA)
where:
Base-Base interactions energy: -1029.762
where: short stacking energy: -422.453
Base-Backbone interact. energy: -1.910
local terms energy: -433.812478
where:
bonds (distance) C4'-P energy: -90.817
bonds (distance) P-C4' energy: -85.557
flat angles C4'-P-C4' energy: -76.678
flat angles P-C4'-P energy: -67.320
tors. eta vs tors. theta energy: -113.441
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -1412.659228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.659228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.507083 (E_RNA)
where:
Base-Base interactions energy: -999.188
where: short stacking energy: -409.987
Base-Backbone interact. energy: 2.250
local terms energy: -417.569217
where:
bonds (distance) C4'-P energy: -77.809
bonds (distance) P-C4' energy: -75.855
flat angles C4'-P-C4' energy: -97.161
flat angles P-C4'-P energy: -55.193
tors. eta vs tors. theta energy: -111.551
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -1274.896689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.976883 (E_RNA)
where:
Base-Base interactions energy: -909.693
where: short stacking energy: -379.181
Base-Backbone interact. energy: -1.935
local terms energy: -365.349424
where:
bonds (distance) C4'-P energy: -70.104
bonds (distance) P-C4' energy: -68.970
flat angles C4'-P-C4' energy: -74.281
flat angles P-C4'-P energy: -46.680
tors. eta vs tors. theta energy: -105.314
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -1295.889027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.889027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.665019 (E_RNA)
where:
Base-Base interactions energy: -920.804
where: short stacking energy: -394.373
Base-Backbone interact. energy: 4.693
local terms energy: -381.553256
where:
bonds (distance) C4'-P energy: -81.492
bonds (distance) P-C4' energy: -64.859
flat angles C4'-P-C4' energy: -84.151
flat angles P-C4'-P energy: -51.687
tors. eta vs tors. theta energy: -99.364
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -1256.534865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.534865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.083149 (E_RNA)
where:
Base-Base interactions energy: -895.497
where: short stacking energy: -368.219
Base-Backbone interact. energy: -2.200
local terms energy: -363.386482
where:
bonds (distance) C4'-P energy: -66.166
bonds (distance) P-C4' energy: -65.934
flat angles C4'-P-C4' energy: -76.141
flat angles P-C4'-P energy: -48.169
tors. eta vs tors. theta energy: -106.976
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1678.611905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.611905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.636843 (E_RNA)
where:
Base-Base interactions energy: -1181.765
where: short stacking energy: -506.917
Base-Backbone interact. energy: -2.430
local terms energy: -496.441774
where:
bonds (distance) C4'-P energy: -83.099
bonds (distance) P-C4' energy: -97.592
flat angles C4'-P-C4' energy: -104.297
flat angles P-C4'-P energy: -74.982
tors. eta vs tors. theta energy: -136.470
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1629.094990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.094990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.356950 (E_RNA)
where:
Base-Base interactions energy: -1138.287
where: short stacking energy: -473.992
Base-Backbone interact. energy: -0.841
local terms energy: -491.229135
where:
bonds (distance) C4'-P energy: -100.198
bonds (distance) P-C4' energy: -84.843
flat angles C4'-P-C4' energy: -104.323
flat angles P-C4'-P energy: -67.039
tors. eta vs tors. theta energy: -134.826
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1573.956626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.956626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.059353 (E_RNA)
where:
Base-Base interactions energy: -1098.546
where: short stacking energy: -480.611
Base-Backbone interact. energy: -2.852
local terms energy: -473.661741
where:
bonds (distance) C4'-P energy: -74.585
bonds (distance) P-C4' energy: -95.491
flat angles C4'-P-C4' energy: -95.979
flat angles P-C4'-P energy: -69.703
tors. eta vs tors. theta energy: -137.904
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1505.683500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.683500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.272722 (E_RNA)
where:
Base-Base interactions energy: -1061.899
where: short stacking energy: -458.396
Base-Backbone interact. energy: -0.294
local terms energy: -446.079890
where:
bonds (distance) C4'-P energy: -75.173
bonds (distance) P-C4' energy: -85.675
flat angles C4'-P-C4' energy: -104.220
flat angles P-C4'-P energy: -55.670
tors. eta vs tors. theta energy: -125.343
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1457.961755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.961755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.800737 (E_RNA)
where:
Base-Base interactions energy: -998.766
where: short stacking energy: -428.163
Base-Backbone interact. energy: -5.117
local terms energy: -455.917849
where:
bonds (distance) C4'-P energy: -74.974
bonds (distance) P-C4' energy: -92.957
flat angles C4'-P-C4' energy: -94.767
flat angles P-C4'-P energy: -68.115
tors. eta vs tors. theta energy: -125.104
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1434.524498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.524498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.625396 (E_RNA)
where:
Base-Base interactions energy: -1007.538
where: short stacking energy: -414.546
Base-Backbone interact. energy: -2.621
local terms energy: -427.466315
where:
bonds (distance) C4'-P energy: -80.780
bonds (distance) P-C4' energy: -72.599
flat angles C4'-P-C4' energy: -98.862
flat angles P-C4'-P energy: -56.146
tors. eta vs tors. theta energy: -119.079
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1370.810875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.810875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.693960 (E_RNA)
where:
Base-Base interactions energy: -967.522
where: short stacking energy: -408.168
Base-Backbone interact. energy: -1.425
local terms energy: -402.747049
where:
bonds (distance) C4'-P energy: -72.275
bonds (distance) P-C4' energy: -86.351
flat angles C4'-P-C4' energy: -82.563
flat angles P-C4'-P energy: -56.253
tors. eta vs tors. theta energy: -105.305
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -1301.496271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.496271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.851540 (E_RNA)
where:
Base-Base interactions energy: -903.047
where: short stacking energy: -383.642
Base-Backbone interact. energy: -1.657
local terms energy: -399.147330
where:
bonds (distance) C4'-P energy: -71.997
bonds (distance) P-C4' energy: -75.674
flat angles C4'-P-C4' energy: -98.479
flat angles P-C4'-P energy: -60.345
tors. eta vs tors. theta energy: -92.652
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -1363.128776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.128776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.743036 (E_RNA)
where:
Base-Base interactions energy: -956.748
where: short stacking energy: -382.151
Base-Backbone interact. energy: -1.935
local terms energy: -406.060089
where:
bonds (distance) C4'-P energy: -72.346
bonds (distance) P-C4' energy: -71.987
flat angles C4'-P-C4' energy: -95.822
flat angles P-C4'-P energy: -58.880
tors. eta vs tors. theta energy: -107.024
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -1252.809581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.809581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.477241 (E_RNA)
where:
Base-Base interactions energy: -869.682
where: short stacking energy: -349.405
Base-Backbone interact. energy: -2.493
local terms energy: -385.302922
where:
bonds (distance) C4'-P energy: -62.993
bonds (distance) P-C4' energy: -76.371
flat angles C4'-P-C4' energy: -82.898
flat angles P-C4'-P energy: -62.022
tors. eta vs tors. theta energy: -101.019
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1662.247986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.247986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.980641 (E_RNA)
where:
Base-Base interactions energy: -1164.531
where: short stacking energy: -475.983
Base-Backbone interact. energy: -0.192
local terms energy: -499.256942
where:
bonds (distance) C4'-P energy: -90.446
bonds (distance) P-C4' energy: -100.017
flat angles C4'-P-C4' energy: -105.966
flat angles P-C4'-P energy: -66.960
tors. eta vs tors. theta energy: -135.868
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1630.579981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.579981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.634587 (E_RNA)
where:
Base-Base interactions energy: -1144.744
where: short stacking energy: -480.133
Base-Backbone interact. energy: -4.237
local terms energy: -482.654277
where:
bonds (distance) C4'-P energy: -81.127
bonds (distance) P-C4' energy: -91.402
flat angles C4'-P-C4' energy: -106.049
flat angles P-C4'-P energy: -59.230
tors. eta vs tors. theta energy: -144.846
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1550.480440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.480440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.560622 (E_RNA)
where:
Base-Base interactions energy: -1086.887
where: short stacking energy: -455.942
Base-Backbone interact. energy: -1.225
local terms energy: -464.448055
where:
bonds (distance) C4'-P energy: -87.920
bonds (distance) P-C4' energy: -85.781
flat angles C4'-P-C4' energy: -99.716
flat angles P-C4'-P energy: -61.993
tors. eta vs tors. theta energy: -129.038
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1530.141364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.141364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.527995 (E_RNA)
where:
Base-Base interactions energy: -1076.653
where: short stacking energy: -459.463
Base-Backbone interact. energy: -3.027
local terms energy: -451.847800
where:
bonds (distance) C4'-P energy: -92.841
bonds (distance) P-C4' energy: -83.566
flat angles C4'-P-C4' energy: -92.314
flat angles P-C4'-P energy: -52.560
tors. eta vs tors. theta energy: -130.567
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1483.716094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.716094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.212448 (E_RNA)
where:
Base-Base interactions energy: -1048.331
where: short stacking energy: -457.834
Base-Backbone interact. energy: -0.892
local terms energy: -435.988939
where:
bonds (distance) C4'-P energy: -68.626
bonds (distance) P-C4' energy: -83.426
flat angles C4'-P-C4' energy: -92.701
flat angles P-C4'-P energy: -63.271
tors. eta vs tors. theta energy: -127.965
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1422.652726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.652726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.028809 (E_RNA)
where:
Base-Base interactions energy: -1016.053
where: short stacking energy: -438.463
Base-Backbone interact. energy: -2.382
local terms energy: -406.594489
where:
bonds (distance) C4'-P energy: -80.490
bonds (distance) P-C4' energy: -78.858
flat angles C4'-P-C4' energy: -77.103
flat angles P-C4'-P energy: -58.779
tors. eta vs tors. theta energy: -111.364
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -1377.668608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.668608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.314767 (E_RNA)
where:
Base-Base interactions energy: -944.096
where: short stacking energy: -410.207
Base-Backbone interact. energy: -1.456
local terms energy: -434.762660
where:
bonds (distance) C4'-P energy: -79.304
bonds (distance) P-C4' energy: -82.817
flat angles C4'-P-C4' energy: -90.106
flat angles P-C4'-P energy: -65.707
tors. eta vs tors. theta energy: -116.829
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -1318.390874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.390874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.706916 (E_RNA)
where:
Base-Base interactions energy: -929.464
where: short stacking energy: -389.388
Base-Backbone interact. energy: -1.025
local terms energy: -390.217703
where:
bonds (distance) C4'-P energy: -64.118
bonds (distance) P-C4' energy: -79.893
flat angles C4'-P-C4' energy: -81.396
flat angles P-C4'-P energy: -59.526
tors. eta vs tors. theta energy: -105.284
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -1277.347567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.131222 (E_RNA)
where:
Base-Base interactions energy: -892.761
where: short stacking energy: -382.743
Base-Backbone interact. energy: -2.286
local terms energy: -384.084513
where:
bonds (distance) C4'-P energy: -71.883
bonds (distance) P-C4' energy: -84.296
flat angles C4'-P-C4' energy: -83.456
flat angles P-C4'-P energy: -51.553
tors. eta vs tors. theta energy: -92.897
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -1276.226265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.226265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.001750 (E_RNA)
where:
Base-Base interactions energy: -908.538
where: short stacking energy: -362.858
Base-Backbone interact. energy: -2.081
local terms energy: -369.382203
where:
bonds (distance) C4'-P energy: -61.670
bonds (distance) P-C4' energy: -85.141
flat angles C4'-P-C4' energy: -84.971
flat angles P-C4'-P energy: -43.047
tors. eta vs tors. theta energy: -94.553
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1678.135738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.135738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.735621 (E_RNA)
where:
Base-Base interactions energy: -1174.571
where: short stacking energy: -475.807
Base-Backbone interact. energy: -3.385
local terms energy: -501.780052
where:
bonds (distance) C4'-P energy: -91.653
bonds (distance) P-C4' energy: -96.786
flat angles C4'-P-C4' energy: -98.585
flat angles P-C4'-P energy: -74.007
tors. eta vs tors. theta energy: -140.749
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1599.805953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.482690 (E_RNA)
where:
Base-Base interactions energy: -1106.766
where: short stacking energy: -490.177
Base-Backbone interact. energy: 5.288
local terms energy: -500.005031
where:
bonds (distance) C4'-P energy: -92.531
bonds (distance) P-C4' energy: -90.583
flat angles C4'-P-C4' energy: -100.145
flat angles P-C4'-P energy: -69.535
tors. eta vs tors. theta energy: -147.211
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1583.252682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.252682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.000870 (E_RNA)
where:
Base-Base interactions energy: -1097.165
where: short stacking energy: -437.220
Base-Backbone interact. energy: -3.343
local terms energy: -486.492450
where:
bonds (distance) C4'-P energy: -83.532
bonds (distance) P-C4' energy: -87.183
flat angles C4'-P-C4' energy: -108.824
flat angles P-C4'-P energy: -73.292
tors. eta vs tors. theta energy: -133.662
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1539.003971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.003971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.743640 (E_RNA)
where:
Base-Base interactions energy: -1085.591
where: short stacking energy: -481.846
Base-Backbone interact. energy: -2.687
local terms energy: -452.465645
where:
bonds (distance) C4'-P energy: -87.358
bonds (distance) P-C4' energy: -80.512
flat angles C4'-P-C4' energy: -99.351
flat angles P-C4'-P energy: -51.966
tors. eta vs tors. theta energy: -133.279
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1489.885160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.885160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.783529 (E_RNA)
where:
Base-Base interactions energy: -1045.576
where: short stacking energy: -467.328
Base-Backbone interact. energy: -1.402
local terms energy: -444.806246
where:
bonds (distance) C4'-P energy: -83.491
bonds (distance) P-C4' energy: -74.175
flat angles C4'-P-C4' energy: -92.644
flat angles P-C4'-P energy: -61.860
tors. eta vs tors. theta energy: -132.636
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1393.287114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.287114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.986254 (E_RNA)
where:
Base-Base interactions energy: -975.790
where: short stacking energy: -420.678
Base-Backbone interact. energy: -1.517
local terms energy: -417.679031
where:
bonds (distance) C4'-P energy: -72.420
bonds (distance) P-C4' energy: -90.053
flat angles C4'-P-C4' energy: -93.168
flat angles P-C4'-P energy: -56.998
tors. eta vs tors. theta energy: -105.040
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -1396.809586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.809586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.830722 (E_RNA)
where:
Base-Base interactions energy: -972.656
where: short stacking energy: -394.329
Base-Backbone interact. energy: -2.260
local terms energy: -424.914616
where:
bonds (distance) C4'-P energy: -74.141
bonds (distance) P-C4' energy: -80.762
flat angles C4'-P-C4' energy: -100.797
flat angles P-C4'-P energy: -61.302
tors. eta vs tors. theta energy: -107.914
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -1335.864587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.864587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.653789 (E_RNA)
where:
Base-Base interactions energy: -927.242
where: short stacking energy: -406.540
Base-Backbone interact. energy: 1.936
local terms energy: -413.347019
where:
bonds (distance) C4'-P energy: -81.227
bonds (distance) P-C4' energy: -80.293
flat angles C4'-P-C4' energy: -89.571
flat angles P-C4'-P energy: -51.881
tors. eta vs tors. theta energy: -110.374
Dist. restrs. and SS energy: 2.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -1253.770309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.770309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.448682 (E_RNA)
where:
Base-Base interactions energy: -868.370
where: short stacking energy: -354.590
Base-Backbone interact. energy: -0.331
local terms energy: -389.748459
where:
bonds (distance) C4'-P energy: -79.308
bonds (distance) P-C4' energy: -69.650
flat angles C4'-P-C4' energy: -87.948
flat angles P-C4'-P energy: -67.733
tors. eta vs tors. theta energy: -85.109
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -1255.909677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.909677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.515732 (E_RNA)
where:
Base-Base interactions energy: -884.029
where: short stacking energy: -351.265
Base-Backbone interact. energy: -1.804
local terms energy: -373.683169
where:
bonds (distance) C4'-P energy: -56.313
bonds (distance) P-C4' energy: -76.798
flat angles C4'-P-C4' energy: -85.796
flat angles P-C4'-P energy: -59.159
tors. eta vs tors. theta energy: -95.618
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1704.214744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.214744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.896835 (E_RNA)
where:
Base-Base interactions energy: -1204.045
where: short stacking energy: -508.637
Base-Backbone interact. energy: -4.290
local terms energy: -497.562021
where:
bonds (distance) C4'-P energy: -83.427
bonds (distance) P-C4' energy: -90.245
flat angles C4'-P-C4' energy: -105.274
flat angles P-C4'-P energy: -73.683
tors. eta vs tors. theta energy: -144.933
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1618.768173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.768173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.645340 (E_RNA)
where:
Base-Base interactions energy: -1119.388
where: short stacking energy: -489.604
Base-Backbone interact. energy: 0.283
local terms energy: -501.539849
where:
bonds (distance) C4'-P energy: -88.092
bonds (distance) P-C4' energy: -97.740
flat angles C4'-P-C4' energy: -103.691
flat angles P-C4'-P energy: -63.938
tors. eta vs tors. theta energy: -148.078
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1569.409794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.409794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.293112 (E_RNA)
where:
Base-Base interactions energy: -1098.869
where: short stacking energy: -464.447
Base-Backbone interact. energy: -4.864
local terms energy: -468.559593
where:
bonds (distance) C4'-P energy: -87.891
bonds (distance) P-C4' energy: -76.124
flat angles C4'-P-C4' energy: -101.168
flat angles P-C4'-P energy: -65.931
tors. eta vs tors. theta energy: -137.446
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1522.590994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.287130 (E_RNA)
where:
Base-Base interactions energy: -1061.938
where: short stacking energy: -457.734
Base-Backbone interact. energy: -1.988
local terms energy: -460.360376
where:
bonds (distance) C4'-P energy: -80.120
bonds (distance) P-C4' energy: -81.498
flat angles C4'-P-C4' energy: -105.997
flat angles P-C4'-P energy: -68.751
tors. eta vs tors. theta energy: -123.994
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1464.108043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.108043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.210637 (E_RNA)
where:
Base-Base interactions energy: -1028.076
where: short stacking energy: -434.029
Base-Backbone interact. energy: -3.024
local terms energy: -437.110210
where:
bonds (distance) C4'-P energy: -80.686
bonds (distance) P-C4' energy: -82.488
flat angles C4'-P-C4' energy: -100.898
flat angles P-C4'-P energy: -52.971
tors. eta vs tors. theta energy: -120.067
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1407.247770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.247770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.086052 (E_RNA)
where:
Base-Base interactions energy: -1007.471
where: short stacking energy: -412.783
Base-Backbone interact. energy: 0.262
local terms energy: -400.876884
where:
bonds (distance) C4'-P energy: -72.737
bonds (distance) P-C4' energy: -79.279
flat angles C4'-P-C4' energy: -87.150
flat angles P-C4'-P energy: -50.330
tors. eta vs tors. theta energy: -111.381
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -1376.777272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.777272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.252216 (E_RNA)
where:
Base-Base interactions energy: -977.669
where: short stacking energy: -410.553
Base-Backbone interact. energy: -1.656
local terms energy: -399.926966
where:
bonds (distance) C4'-P energy: -67.238
bonds (distance) P-C4' energy: -69.068
flat angles C4'-P-C4' energy: -92.383
flat angles P-C4'-P energy: -67.519
tors. eta vs tors. theta energy: -103.720
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -1361.611184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.611184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.509936 (E_RNA)
where:
Base-Base interactions energy: -940.829
where: short stacking energy: -388.411
Base-Backbone interact. energy: -1.366
local terms energy: -420.314986
where:
bonds (distance) C4'-P energy: -89.940
bonds (distance) P-C4' energy: -80.245
flat angles C4'-P-C4' energy: -92.949
flat angles P-C4'-P energy: -46.323
tors. eta vs tors. theta energy: -110.858
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -1304.687295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.687295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.001305 (E_RNA)
where:
Base-Base interactions energy: -910.021
where: short stacking energy: -390.510
Base-Backbone interact. energy: -2.934
local terms energy: -395.046046
where:
bonds (distance) C4'-P energy: -64.755
bonds (distance) P-C4' energy: -79.265
flat angles C4'-P-C4' energy: -84.402
flat angles P-C4'-P energy: -56.021
tors. eta vs tors. theta energy: -110.603
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -1235.456769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.456769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.896280 (E_RNA)
where:
Base-Base interactions energy: -883.476
where: short stacking energy: -350.943
Base-Backbone interact. energy: -1.483
local terms energy: -353.937373
where:
bonds (distance) C4'-P energy: -66.043
bonds (distance) P-C4' energy: -58.638
flat angles C4'-P-C4' energy: -80.280
flat angles P-C4'-P energy: -51.242
tors. eta vs tors. theta energy: -97.735
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1700.235371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.235371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.149011 (E_RNA)
where:
Base-Base interactions energy: -1203.892
where: short stacking energy: -497.668
Base-Backbone interact. energy: -1.543
local terms energy: -496.714644
where:
bonds (distance) C4'-P energy: -93.770
bonds (distance) P-C4' energy: -92.369
flat angles C4'-P-C4' energy: -98.498
flat angles P-C4'-P energy: -71.035
tors. eta vs tors. theta energy: -141.044
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1592.183910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.183910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.802368 (E_RNA)
where:
Base-Base interactions energy: -1108.614
where: short stacking energy: -460.910
Base-Backbone interact. energy: -3.528
local terms energy: -481.660053
where:
bonds (distance) C4'-P energy: -93.139
bonds (distance) P-C4' energy: -89.546
flat angles C4'-P-C4' energy: -113.915
flat angles P-C4'-P energy: -56.517
tors. eta vs tors. theta energy: -128.543
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1580.628737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.628737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.211487 (E_RNA)
where:
Base-Base interactions energy: -1109.615
where: short stacking energy: -465.287
Base-Backbone interact. energy: 0.001
local terms energy: -471.597395
where:
bonds (distance) C4'-P energy: -76.605
bonds (distance) P-C4' energy: -99.229
flat angles C4'-P-C4' energy: -95.314
flat angles P-C4'-P energy: -63.227
tors. eta vs tors. theta energy: -137.223
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1517.057598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.057598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.193917 (E_RNA)
where:
Base-Base interactions energy: -1046.052
where: short stacking energy: -462.849
Base-Backbone interact. energy: -2.195
local terms energy: -470.947119
where:
bonds (distance) C4'-P energy: -74.498
bonds (distance) P-C4' energy: -90.404
flat angles C4'-P-C4' energy: -98.482
flat angles P-C4'-P energy: -72.139
tors. eta vs tors. theta energy: -135.424
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1441.498258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.498258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.926731 (E_RNA)
where:
Base-Base interactions energy: -1020.208
where: short stacking energy: -435.642
Base-Backbone interact. energy: -0.931
local terms energy: -421.787367
where:
bonds (distance) C4'-P energy: -70.245
bonds (distance) P-C4' energy: -77.798
flat angles C4'-P-C4' energy: -92.692
flat angles P-C4'-P energy: -68.382
tors. eta vs tors. theta energy: -112.670
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1405.065853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.065853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.867290 (E_RNA)
where:
Base-Base interactions energy: -994.069
where: short stacking energy: -409.823
Base-Backbone interact. energy: -0.088
local terms energy: -413.710284
where:
bonds (distance) C4'-P energy: -74.566
bonds (distance) P-C4' energy: -74.683
flat angles C4'-P-C4' energy: -93.616
flat angles P-C4'-P energy: -57.217
tors. eta vs tors. theta energy: -113.629
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -1376.816914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.816914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.653885 (E_RNA)
where:
Base-Base interactions energy: -954.780
where: short stacking energy: -411.350
Base-Backbone interact. energy: 2.259
local terms energy: -426.133505
where:
bonds (distance) C4'-P energy: -80.088
bonds (distance) P-C4' energy: -85.124
flat angles C4'-P-C4' energy: -92.054
flat angles P-C4'-P energy: -53.138
tors. eta vs tors. theta energy: -115.730
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -1300.158643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.158643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.541041 (E_RNA)
where:
Base-Base interactions energy: -918.401
where: short stacking energy: -379.946
Base-Backbone interact. energy: -1.651
local terms energy: -382.488932
where:
bonds (distance) C4'-P energy: -64.520
bonds (distance) P-C4' energy: -70.830
flat angles C4'-P-C4' energy: -87.003
flat angles P-C4'-P energy: -64.652
tors. eta vs tors. theta energy: -95.484
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -1318.714612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.714612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.700883 (E_RNA)
where:
Base-Base interactions energy: -944.277
where: short stacking energy: -393.245
Base-Backbone interact. energy: -0.758
local terms energy: -375.665365
where:
bonds (distance) C4'-P energy: -67.179
bonds (distance) P-C4' energy: -57.944
flat angles C4'-P-C4' energy: -88.761
flat angles P-C4'-P energy: -45.274
tors. eta vs tors. theta energy: -116.507
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -1243.394378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.394378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.447257 (E_RNA)
where:
Base-Base interactions energy: -887.329
where: short stacking energy: -372.417
Base-Backbone interact. energy: -0.475
local terms energy: -357.642697
where:
bonds (distance) C4'-P energy: -59.950
bonds (distance) P-C4' energy: -72.101
flat angles C4'-P-C4' energy: -82.660
flat angles P-C4'-P energy: -40.898
tors. eta vs tors. theta energy: -102.033
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1691.626910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.626910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.935580 (E_RNA)
where:
Base-Base interactions energy: -1182.900
where: short stacking energy: -502.461
Base-Backbone interact. energy: -3.943
local terms energy: -507.093048
where:
bonds (distance) C4'-P energy: -93.484
bonds (distance) P-C4' energy: -91.596
flat angles C4'-P-C4' energy: -103.612
flat angles P-C4'-P energy: -67.557
tors. eta vs tors. theta energy: -150.844
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1628.590767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.590767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.267400 (E_RNA)
where:
Base-Base interactions energy: -1134.883
where: short stacking energy: -480.656
Base-Backbone interact. energy: -2.438
local terms energy: -493.946559
where:
bonds (distance) C4'-P energy: -87.984
bonds (distance) P-C4' energy: -92.456
flat angles C4'-P-C4' energy: -104.781
flat angles P-C4'-P energy: -65.276
tors. eta vs tors. theta energy: -143.449
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1598.549399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.549399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.243329 (E_RNA)
where:
Base-Base interactions energy: -1100.289
where: short stacking energy: -490.868
Base-Backbone interact. energy: -2.714
local terms energy: -497.240799
where:
bonds (distance) C4'-P energy: -78.600
bonds (distance) P-C4' energy: -92.640
flat angles C4'-P-C4' energy: -105.831
flat angles P-C4'-P energy: -71.875
tors. eta vs tors. theta energy: -148.294
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1556.336783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.336783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.429949 (E_RNA)
where:
Base-Base interactions energy: -1101.280
where: short stacking energy: -463.185
Base-Backbone interact. energy: -1.564
local terms energy: -456.585964
where:
bonds (distance) C4'-P energy: -92.801
bonds (distance) P-C4' energy: -79.711
flat angles C4'-P-C4' energy: -89.680
flat angles P-C4'-P energy: -64.167
tors. eta vs tors. theta energy: -130.227
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1455.302890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.302890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.997471 (E_RNA)
where:
Base-Base interactions energy: -1006.307
where: short stacking energy: -430.272
Base-Backbone interact. energy: -0.376
local terms energy: -452.314493
where:
bonds (distance) C4'-P energy: -77.105
bonds (distance) P-C4' energy: -88.719
flat angles C4'-P-C4' energy: -94.423
flat angles P-C4'-P energy: -68.219
tors. eta vs tors. theta energy: -123.850
Dist. restrs. and SS energy: 3.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -1422.788282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.788282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.978681 (E_RNA)
where:
Base-Base interactions energy: -992.042
where: short stacking energy: -419.160
Base-Backbone interact. energy: -0.806
local terms energy: -431.130396
where:
bonds (distance) C4'-P energy: -84.177
bonds (distance) P-C4' energy: -82.831
flat angles C4'-P-C4' energy: -79.122
flat angles P-C4'-P energy: -70.229
tors. eta vs tors. theta energy: -114.771
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -1398.487998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.487998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.569316 (E_RNA)
where:
Base-Base interactions energy: -959.997
where: short stacking energy: -403.825
Base-Backbone interact. energy: -1.526
local terms energy: -440.046529
where:
bonds (distance) C4'-P energy: -70.112
bonds (distance) P-C4' energy: -96.429
flat angles C4'-P-C4' energy: -95.935
flat angles P-C4'-P energy: -62.019
tors. eta vs tors. theta energy: -115.552
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1303.595184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.595184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.446048 (E_RNA)
where:
Base-Base interactions energy: -919.195
where: short stacking energy: -376.072
Base-Backbone interact. energy: -2.133
local terms energy: -384.117175
where:
bonds (distance) C4'-P energy: -76.392
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -77.714
flat angles P-C4'-P energy: -64.144
tors. eta vs tors. theta energy: -106.371
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -1341.661068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.661068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.978448 (E_RNA)
where:
Base-Base interactions energy: -946.513
where: short stacking energy: -394.551
Base-Backbone interact. energy: -1.713
local terms energy: -395.753109
where:
bonds (distance) C4'-P energy: -78.411
bonds (distance) P-C4' energy: -76.446
flat angles C4'-P-C4' energy: -80.855
flat angles P-C4'-P energy: -43.954
tors. eta vs tors. theta energy: -116.087
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -1244.781906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.781906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.285911 (E_RNA)
where:
Base-Base interactions energy: -891.320
where: short stacking energy: -361.746
Base-Backbone interact. energy: -1.842
local terms energy: -353.124197
where:
bonds (distance) C4'-P energy: -59.284
bonds (distance) P-C4' energy: -68.778
flat angles C4'-P-C4' energy: -91.445
flat angles P-C4'-P energy: -43.654
tors. eta vs tors. theta energy: -89.963
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1687.293059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.293059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.023076 (E_RNA)
where:
Base-Base interactions energy: -1172.559
where: short stacking energy: -486.950
Base-Backbone interact. energy: -2.122
local terms energy: -515.342051
where:
bonds (distance) C4'-P energy: -97.663
bonds (distance) P-C4' energy: -95.459
flat angles C4'-P-C4' energy: -110.570
flat angles P-C4'-P energy: -69.637
tors. eta vs tors. theta energy: -142.013
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1620.726184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.726184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.766000 (E_RNA)
where:
Base-Base interactions energy: -1142.733
where: short stacking energy: -477.298
Base-Backbone interact. energy: -0.513
local terms energy: -478.519654
where:
bonds (distance) C4'-P energy: -87.868
bonds (distance) P-C4' energy: -89.986
flat angles C4'-P-C4' energy: -102.397
flat angles P-C4'-P energy: -64.042
tors. eta vs tors. theta energy: -134.227
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1547.763930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.763930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.851244 (E_RNA)
where:
Base-Base interactions energy: -1075.606
where: short stacking energy: -466.207
Base-Backbone interact. energy: -0.968
local terms energy: -473.277931
where:
bonds (distance) C4'-P energy: -86.302
bonds (distance) P-C4' energy: -87.342
flat angles C4'-P-C4' energy: -98.895
flat angles P-C4'-P energy: -63.558
tors. eta vs tors. theta energy: -137.181
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1517.929272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.929272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.203586 (E_RNA)
where:
Base-Base interactions energy: -1052.012
where: short stacking energy: -453.481
Base-Backbone interact. energy: -1.598
local terms energy: -466.593738
where:
bonds (distance) C4'-P energy: -92.768
bonds (distance) P-C4' energy: -85.221
flat angles C4'-P-C4' energy: -94.651
flat angles P-C4'-P energy: -62.972
tors. eta vs tors. theta energy: -130.981
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1416.762004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.762004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.877823 (E_RNA)
where:
Base-Base interactions energy: -1008.956
where: short stacking energy: -421.100
Base-Backbone interact. energy: -2.617
local terms energy: -407.304514
where:
bonds (distance) C4'-P energy: -71.228
bonds (distance) P-C4' energy: -76.172
flat angles C4'-P-C4' energy: -94.007
flat angles P-C4'-P energy: -49.625
tors. eta vs tors. theta energy: -116.273
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1431.209379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.209379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.701561 (E_RNA)
where:
Base-Base interactions energy: -1003.742
where: short stacking energy: -425.019
Base-Backbone interact. energy: 0.241
local terms energy: -431.201045
where:
bonds (distance) C4'-P energy: -94.333
bonds (distance) P-C4' energy: -71.596
flat angles C4'-P-C4' energy: -90.322
flat angles P-C4'-P energy: -56.500
tors. eta vs tors. theta energy: -118.449
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -1384.033940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.033940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.882516 (E_RNA)
where:
Base-Base interactions energy: -979.014
where: short stacking energy: -428.507
Base-Backbone interact. energy: -1.905
local terms energy: -405.962922
where:
bonds (distance) C4'-P energy: -71.226
bonds (distance) P-C4' energy: -72.569
flat angles C4'-P-C4' energy: -95.933
flat angles P-C4'-P energy: -50.634
tors. eta vs tors. theta energy: -115.601
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -1340.543982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.543982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.320508 (E_RNA)
where:
Base-Base interactions energy: -949.674
where: short stacking energy: -400.911
Base-Backbone interact. energy: 0.410
local terms energy: -395.056950
where:
bonds (distance) C4'-P energy: -66.643
bonds (distance) P-C4' energy: -70.835
flat angles C4'-P-C4' energy: -86.308
flat angles P-C4'-P energy: -66.780
tors. eta vs tors. theta energy: -104.491
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -1274.230150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.230150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.071462 (E_RNA)
where:
Base-Base interactions energy: -885.499
where: short stacking energy: -362.654
Base-Backbone interact. energy: 0.215
local terms energy: -392.786949
where:
bonds (distance) C4'-P energy: -69.970
bonds (distance) P-C4' energy: -77.765
flat angles C4'-P-C4' energy: -87.979
flat angles P-C4'-P energy: -57.730
tors. eta vs tors. theta energy: -99.344
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -1240.458502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.458502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.657294 (E_RNA)
where:
Base-Base interactions energy: -879.535
where: short stacking energy: -353.212
Base-Backbone interact. energy: -1.193
local terms energy: -362.929004
where:
bonds (distance) C4'-P energy: -66.182
bonds (distance) P-C4' energy: -61.408
flat angles C4'-P-C4' energy: -77.205
flat angles P-C4'-P energy: -65.548
tors. eta vs tors. theta energy: -92.586
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1655.996181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.996181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.463725 (E_RNA)
where:
Base-Base interactions energy: -1165.119
where: short stacking energy: -485.293
Base-Backbone interact. energy: -1.870
local terms energy: -491.475442
where:
bonds (distance) C4'-P energy: -86.499
bonds (distance) P-C4' energy: -96.846
flat angles C4'-P-C4' energy: -99.234
flat angles P-C4'-P energy: -65.820
tors. eta vs tors. theta energy: -143.077
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1611.394818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.394818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.302398 (E_RNA)
where:
Base-Base interactions energy: -1135.594
where: short stacking energy: -490.385
Base-Backbone interact. energy: -3.278
local terms energy: -473.430418
where:
bonds (distance) C4'-P energy: -84.188
bonds (distance) P-C4' energy: -89.813
flat angles C4'-P-C4' energy: -96.491
flat angles P-C4'-P energy: -67.059
tors. eta vs tors. theta energy: -135.879
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1548.064870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.064870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.976714 (E_RNA)
where:
Base-Base interactions energy: -1068.123
where: short stacking energy: -466.187
Base-Backbone interact. energy: -0.313
local terms energy: -481.540754
where:
bonds (distance) C4'-P energy: -92.456
bonds (distance) P-C4' energy: -78.966
flat angles C4'-P-C4' energy: -97.866
flat angles P-C4'-P energy: -74.481
tors. eta vs tors. theta energy: -137.772
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1577.895273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.895273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.170031 (E_RNA)
where:
Base-Base interactions energy: -1102.958
where: short stacking energy: -499.819
Base-Backbone interact. energy: 0.211
local terms energy: -476.423369
where:
bonds (distance) C4'-P energy: -84.995
bonds (distance) P-C4' energy: -87.296
flat angles C4'-P-C4' energy: -103.910
flat angles P-C4'-P energy: -60.829
tors. eta vs tors. theta energy: -139.394
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1465.951901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.951901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.022384 (E_RNA)
where:
Base-Base interactions energy: -1027.871
where: short stacking energy: -454.207
Base-Backbone interact. energy: -0.672
local terms energy: -438.479543
where:
bonds (distance) C4'-P energy: -88.033
bonds (distance) P-C4' energy: -78.683
flat angles C4'-P-C4' energy: -90.283
flat angles P-C4'-P energy: -58.294
tors. eta vs tors. theta energy: -123.187
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1439.776250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.776250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.932239 (E_RNA)
where:
Base-Base interactions energy: -989.463
where: short stacking energy: -448.613
Base-Backbone interact. energy: -0.689
local terms energy: -450.780214
where:
bonds (distance) C4'-P energy: -70.040
bonds (distance) P-C4' energy: -90.808
flat angles C4'-P-C4' energy: -97.663
flat angles P-C4'-P energy: -68.998
tors. eta vs tors. theta energy: -123.271
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1389.476464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.476464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.113022 (E_RNA)
where:
Base-Base interactions energy: -974.759
where: short stacking energy: -411.102
Base-Backbone interact. energy: -1.254
local terms energy: -416.099861
where:
bonds (distance) C4'-P energy: -76.880
bonds (distance) P-C4' energy: -77.132
flat angles C4'-P-C4' energy: -89.677
flat angles P-C4'-P energy: -49.618
tors. eta vs tors. theta energy: -122.792
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -1334.236469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.236469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.350715 (E_RNA)
where:
Base-Base interactions energy: -933.141
where: short stacking energy: -390.584
Base-Backbone interact. energy: -1.066
local terms energy: -403.144007
where:
bonds (distance) C4'-P energy: -74.818
bonds (distance) P-C4' energy: -77.784
flat angles C4'-P-C4' energy: -89.685
flat angles P-C4'-P energy: -55.791
tors. eta vs tors. theta energy: -105.065
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -1282.074636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.357766 (E_RNA)
where:
Base-Base interactions energy: -917.288
where: short stacking energy: -364.343
Base-Backbone interact. energy: -2.666
local terms energy: -366.403995
where:
bonds (distance) C4'-P energy: -52.974
bonds (distance) P-C4' energy: -83.247
flat angles C4'-P-C4' energy: -72.842
flat angles P-C4'-P energy: -48.625
tors. eta vs tors. theta energy: -108.716
Dist. restrs. and SS energy: 4.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -1200.437300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.437300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.244013 (E_RNA)
where:
Base-Base interactions energy: -833.356
where: short stacking energy: -363.516
Base-Backbone interact. energy: 2.508
local terms energy: -378.396777
where:
bonds (distance) C4'-P energy: -69.283
bonds (distance) P-C4' energy: -76.300
flat angles C4'-P-C4' energy: -74.880
flat angles P-C4'-P energy: -52.760
tors. eta vs tors. theta energy: -105.174
Dist. restrs. and SS energy: 8.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1669.066643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.066643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.117516 (E_RNA)
where:
Base-Base interactions energy: -1179.952
where: short stacking energy: -505.119
Base-Backbone interact. energy: -3.475
local terms energy: -487.689809
where:
bonds (distance) C4'-P energy: -76.967
bonds (distance) P-C4' energy: -85.399
flat angles C4'-P-C4' energy: -115.446
flat angles P-C4'-P energy: -70.215
tors. eta vs tors. theta energy: -139.663
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1631.001014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.001014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.695274 (E_RNA)
where:
Base-Base interactions energy: -1140.819
where: short stacking energy: -494.387
Base-Backbone interact. energy: -1.699
local terms energy: -490.177425
where:
bonds (distance) C4'-P energy: -78.252
bonds (distance) P-C4' energy: -87.038
flat angles C4'-P-C4' energy: -113.841
flat angles P-C4'-P energy: -72.699
tors. eta vs tors. theta energy: -138.347
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1553.907830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.907830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.387923 (E_RNA)
where:
Base-Base interactions energy: -1066.912
where: short stacking energy: -456.692
Base-Backbone interact. energy: -1.239
local terms energy: -487.236434
where:
bonds (distance) C4'-P energy: -89.640
bonds (distance) P-C4' energy: -88.489
flat angles C4'-P-C4' energy: -97.485
flat angles P-C4'-P energy: -75.088
tors. eta vs tors. theta energy: -136.535
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1550.810602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.810602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.188885 (E_RNA)
where:
Base-Base interactions energy: -1075.041
where: short stacking energy: -465.701
Base-Backbone interact. energy: -2.970
local terms energy: -474.178186
where:
bonds (distance) C4'-P energy: -81.349
bonds (distance) P-C4' energy: -86.145
flat angles C4'-P-C4' energy: -105.614
flat angles P-C4'-P energy: -71.310
tors. eta vs tors. theta energy: -129.760
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1483.536366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.536366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.785535 (E_RNA)
where:
Base-Base interactions energy: -1034.254
where: short stacking energy: -433.720
Base-Backbone interact. energy: 0.292
local terms energy: -451.824078
where:
bonds (distance) C4'-P energy: -82.538
bonds (distance) P-C4' energy: -77.066
flat angles C4'-P-C4' energy: -99.985
flat angles P-C4'-P energy: -59.602
tors. eta vs tors. theta energy: -132.633
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1438.039247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.039247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.283049 (E_RNA)
where:
Base-Base interactions energy: -1020.831
where: short stacking energy: -438.871
Base-Backbone interact. energy: -1.741
local terms energy: -416.711495
where:
bonds (distance) C4'-P energy: -63.167
bonds (distance) P-C4' energy: -85.083
flat angles C4'-P-C4' energy: -93.471
flat angles P-C4'-P energy: -51.106
tors. eta vs tors. theta energy: -123.884
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -1400.431545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.431545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.773012 (E_RNA)
where:
Base-Base interactions energy: -971.505
where: short stacking energy: -422.990
Base-Backbone interact. energy: -1.882
local terms energy: -428.386567
where:
bonds (distance) C4'-P energy: -72.158
bonds (distance) P-C4' energy: -79.050
flat angles C4'-P-C4' energy: -90.730
flat angles P-C4'-P energy: -64.053
tors. eta vs tors. theta energy: -122.396
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1323.405082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.405082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.302737 (E_RNA)
where:
Base-Base interactions energy: -938.704
where: short stacking energy: -380.063
Base-Backbone interact. energy: -2.251
local terms energy: -385.348439
where:
bonds (distance) C4'-P energy: -72.942
bonds (distance) P-C4' energy: -82.822
flat angles C4'-P-C4' energy: -83.025
flat angles P-C4'-P energy: -48.633
tors. eta vs tors. theta energy: -97.926
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -1287.015782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.015782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.211825 (E_RNA)
where:
Base-Base interactions energy: -923.323
where: short stacking energy: -398.529
Base-Backbone interact. energy: -0.268
local terms energy: -367.621107
where:
bonds (distance) C4'-P energy: -74.552
bonds (distance) P-C4' energy: -57.894
flat angles C4'-P-C4' energy: -87.724
flat angles P-C4'-P energy: -45.079
tors. eta vs tors. theta energy: -102.371
Dist. restrs. and SS energy: 4.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -1228.611591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.611591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.062020 (E_RNA)
where:
Base-Base interactions energy: -881.273
where: short stacking energy: -364.355
Base-Backbone interact. energy: 3.206
local terms energy: -356.995287
where:
bonds (distance) C4'-P energy: -80.091
bonds (distance) P-C4' energy: -58.864
flat angles C4'-P-C4' energy: -88.771
flat angles P-C4'-P energy: -38.862
tors. eta vs tors. theta energy: -90.407
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1675.077303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.077303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.750987 (E_RNA)
where:
Base-Base interactions energy: -1178.436
where: short stacking energy: -490.228
Base-Backbone interact. energy: -0.334
local terms energy: -497.981286
where:
bonds (distance) C4'-P energy: -93.280
bonds (distance) P-C4' energy: -88.333
flat angles C4'-P-C4' energy: -101.709
flat angles P-C4'-P energy: -72.682
tors. eta vs tors. theta energy: -141.977
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1645.037176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.037176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.034851 (E_RNA)
where:
Base-Base interactions energy: -1154.382
where: short stacking energy: -491.884
Base-Backbone interact. energy: -2.662
local terms energy: -489.991317
where:
bonds (distance) C4'-P energy: -94.013
bonds (distance) P-C4' energy: -85.881
flat angles C4'-P-C4' energy: -98.638
flat angles P-C4'-P energy: -69.869
tors. eta vs tors. theta energy: -141.591
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1577.006374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.006374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.709554 (E_RNA)
where:
Base-Base interactions energy: -1106.813
where: short stacking energy: -471.707
Base-Backbone interact. energy: -2.458
local terms energy: -469.438713
where:
bonds (distance) C4'-P energy: -78.907
bonds (distance) P-C4' energy: -89.805
flat angles C4'-P-C4' energy: -101.268
flat angles P-C4'-P energy: -60.945
tors. eta vs tors. theta energy: -138.513
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1530.315908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.315908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.330622 (E_RNA)
where:
Base-Base interactions energy: -1069.810
where: short stacking energy: -461.811
Base-Backbone interact. energy: 3.043
local terms energy: -465.563510
where:
bonds (distance) C4'-P energy: -82.529
bonds (distance) P-C4' energy: -97.055
flat angles C4'-P-C4' energy: -93.665
flat angles P-C4'-P energy: -62.236
tors. eta vs tors. theta energy: -130.078
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1478.564401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.564401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.424487 (E_RNA)
where:
Base-Base interactions energy: -1039.214
where: short stacking energy: -437.804
Base-Backbone interact. energy: -2.049
local terms energy: -440.160888
where:
bonds (distance) C4'-P energy: -79.144
bonds (distance) P-C4' energy: -84.265
flat angles C4'-P-C4' energy: -98.900
flat angles P-C4'-P energy: -44.366
tors. eta vs tors. theta energy: -133.486
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1441.662706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.662706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.314203 (E_RNA)
where:
Base-Base interactions energy: -1024.932
where: short stacking energy: -419.362
Base-Backbone interact. energy: -0.245
local terms energy: -417.137491
where:
bonds (distance) C4'-P energy: -67.900
bonds (distance) P-C4' energy: -78.261
flat angles C4'-P-C4' energy: -98.533
flat angles P-C4'-P energy: -57.735
tors. eta vs tors. theta energy: -114.707
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -1393.324411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.324411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.306895 (E_RNA)
where:
Base-Base interactions energy: -976.683
where: short stacking energy: -407.160
Base-Backbone interact. energy: -1.844
local terms energy: -416.780427
where:
bonds (distance) C4'-P energy: -74.352
bonds (distance) P-C4' energy: -81.190
flat angles C4'-P-C4' energy: -99.127
flat angles P-C4'-P energy: -55.499
tors. eta vs tors. theta energy: -106.613
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -1334.348394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.348394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.492465 (E_RNA)
where:
Base-Base interactions energy: -946.785
where: short stacking energy: -404.666
Base-Backbone interact. energy: -2.099
local terms energy: -389.608297
where:
bonds (distance) C4'-P energy: -70.239
bonds (distance) P-C4' energy: -76.412
flat angles C4'-P-C4' energy: -93.219
flat angles P-C4'-P energy: -52.089
tors. eta vs tors. theta energy: -97.649
Dist. restrs. and SS energy: 4.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -1299.801341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.801341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.804371 (E_RNA)
where:
Base-Base interactions energy: -902.842
where: short stacking energy: -377.090
Base-Backbone interact. energy: -1.322
local terms energy: -398.640130
where:
bonds (distance) C4'-P energy: -71.283
bonds (distance) P-C4' energy: -80.269
flat angles C4'-P-C4' energy: -88.425
flat angles P-C4'-P energy: -44.577
tors. eta vs tors. theta energy: -114.086
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -1163.695853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.007789 (E_RNA)
where:
Base-Base interactions energy: -840.829
where: short stacking energy: -347.826
Base-Backbone interact. energy: 1.794
local terms energy: -327.972735
where:
bonds (distance) C4'-P energy: -59.043
bonds (distance) P-C4' energy: -61.147
flat angles C4'-P-C4' energy: -73.898
flat angles P-C4'-P energy: -47.342
tors. eta vs tors. theta energy: -86.543
Dist. restrs. and SS energy: 3.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1662.576172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.576172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.897697 (E_RNA)
where:
Base-Base interactions energy: -1150.265
where: short stacking energy: -470.646
Base-Backbone interact. energy: -1.603
local terms energy: -512.029357
where:
bonds (distance) C4'-P energy: -105.145
bonds (distance) P-C4' energy: -94.339
flat angles C4'-P-C4' energy: -105.344
flat angles P-C4'-P energy: -71.022
tors. eta vs tors. theta energy: -136.179
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1605.187839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.187839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.408501 (E_RNA)
where:
Base-Base interactions energy: -1137.566
where: short stacking energy: -474.758
Base-Backbone interact. energy: 4.343
local terms energy: -474.185328
where:
bonds (distance) C4'-P energy: -92.930
bonds (distance) P-C4' energy: -82.352
flat angles C4'-P-C4' energy: -92.192
flat angles P-C4'-P energy: -73.157
tors. eta vs tors. theta energy: -133.553
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1626.327182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.327182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.089437 (E_RNA)
where:
Base-Base interactions energy: -1148.566
where: short stacking energy: -500.394
Base-Backbone interact. energy: -1.523
local terms energy: -478.999904
where:
bonds (distance) C4'-P energy: -77.314
bonds (distance) P-C4' energy: -85.562
flat angles C4'-P-C4' energy: -104.185
flat angles P-C4'-P energy: -66.200
tors. eta vs tors. theta energy: -145.739
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1520.588472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.588472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.923339 (E_RNA)
where:
Base-Base interactions energy: -1058.400
where: short stacking energy: -474.095
Base-Backbone interact. energy: 0.220
local terms energy: -463.742998
where:
bonds (distance) C4'-P energy: -89.446
bonds (distance) P-C4' energy: -79.517
flat angles C4'-P-C4' energy: -97.355
flat angles P-C4'-P energy: -64.692
tors. eta vs tors. theta energy: -132.733
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1436.192164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.777562 (E_RNA)
where:
Base-Base interactions energy: -994.834
where: short stacking energy: -415.058
Base-Backbone interact. energy: -1.935
local terms energy: -443.008086
where:
bonds (distance) C4'-P energy: -76.252
bonds (distance) P-C4' energy: -90.213
flat angles C4'-P-C4' energy: -103.387
flat angles P-C4'-P energy: -57.861
tors. eta vs tors. theta energy: -115.296
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1432.424614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.424614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.377615 (E_RNA)
where:
Base-Base interactions energy: -1019.413
where: short stacking energy: -447.270
Base-Backbone interact. energy: -1.037
local terms energy: -412.926821
where:
bonds (distance) C4'-P energy: -60.680
bonds (distance) P-C4' energy: -78.577
flat angles C4'-P-C4' energy: -95.423
flat angles P-C4'-P energy: -58.786
tors. eta vs tors. theta energy: -119.461
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -1372.016650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.016650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.150070 (E_RNA)
where:
Base-Base interactions energy: -970.793
where: short stacking energy: -411.444
Base-Backbone interact. energy: 8.288
local terms energy: -410.644504
where:
bonds (distance) C4'-P energy: -71.711
bonds (distance) P-C4' energy: -81.047
flat angles C4'-P-C4' energy: -89.335
flat angles P-C4'-P energy: -55.854
tors. eta vs tors. theta energy: -112.698
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -1336.638593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.638593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.600912 (E_RNA)
where:
Base-Base interactions energy: -933.658
where: short stacking energy: -391.085
Base-Backbone interact. energy: -0.726
local terms energy: -404.217333
where:
bonds (distance) C4'-P energy: -81.928
bonds (distance) P-C4' energy: -72.838
flat angles C4'-P-C4' energy: -83.866
flat angles P-C4'-P energy: -55.018
tors. eta vs tors. theta energy: -110.567
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -1274.112890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.112890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.035207 (E_RNA)
where:
Base-Base interactions energy: -908.223
where: short stacking energy: -364.372
Base-Backbone interact. energy: -1.780
local terms energy: -367.032580
where:
bonds (distance) C4'-P energy: -75.137
bonds (distance) P-C4' energy: -78.267
flat angles C4'-P-C4' energy: -71.407
flat angles P-C4'-P energy: -48.125
tors. eta vs tors. theta energy: -94.097
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -1224.237463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.237463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.180480 (E_RNA)
where:
Base-Base interactions energy: -870.060
where: short stacking energy: -355.745
Base-Backbone interact. energy: -2.577
local terms energy: -357.544023
where:
bonds (distance) C4'-P energy: -78.262
bonds (distance) P-C4' energy: -72.242
flat angles C4'-P-C4' energy: -68.512
flat angles P-C4'-P energy: -49.009
tors. eta vs tors. theta energy: -89.518
Dist. restrs. and SS energy: 5.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1683.652255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.652255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.274247 (E_RNA)
where:
Base-Base interactions energy: -1168.365
where: short stacking energy: -504.115
Base-Backbone interact. energy: -4.800
local terms energy: -513.108652
where:
bonds (distance) C4'-P energy: -91.833
bonds (distance) P-C4' energy: -91.754
flat angles C4'-P-C4' energy: -112.074
flat angles P-C4'-P energy: -70.376
tors. eta vs tors. theta energy: -147.072
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1629.844867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.844867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.156442 (E_RNA)
where:
Base-Base interactions energy: -1133.273
where: short stacking energy: -472.852
Base-Backbone interact. energy: 2.990
local terms energy: -500.872782
where:
bonds (distance) C4'-P energy: -88.152
bonds (distance) P-C4' energy: -90.623
flat angles C4'-P-C4' energy: -99.792
flat angles P-C4'-P energy: -73.051
tors. eta vs tors. theta energy: -149.254
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1574.205004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.205004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.278831 (E_RNA)
where:
Base-Base interactions energy: -1090.625
where: short stacking energy: -477.896
Base-Backbone interact. energy: -0.324
local terms energy: -484.329222
where:
bonds (distance) C4'-P energy: -85.866
bonds (distance) P-C4' energy: -94.071
flat angles C4'-P-C4' energy: -90.939
flat angles P-C4'-P energy: -67.658
tors. eta vs tors. theta energy: -145.795
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1574.448551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.538390 (E_RNA)
where:
Base-Base interactions energy: -1094.956
where: short stacking energy: -474.400
Base-Backbone interact. energy: -3.835
local terms energy: -477.747661
where:
bonds (distance) C4'-P energy: -83.379
bonds (distance) P-C4' energy: -82.997
flat angles C4'-P-C4' energy: -107.759
flat angles P-C4'-P energy: -67.105
tors. eta vs tors. theta energy: -136.508
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1481.506960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.506960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.585719 (E_RNA)
where:
Base-Base interactions energy: -1036.487
where: short stacking energy: -460.995
Base-Backbone interact. energy: 0.153
local terms energy: -448.251775
where:
bonds (distance) C4'-P energy: -74.179
bonds (distance) P-C4' energy: -85.226
flat angles C4'-P-C4' energy: -98.813
flat angles P-C4'-P energy: -65.065
tors. eta vs tors. theta energy: -124.969
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1415.261932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.950329 (E_RNA)
where:
Base-Base interactions energy: -983.823
where: short stacking energy: -431.638
Base-Backbone interact. energy: -1.268
local terms energy: -432.859104
where:
bonds (distance) C4'-P energy: -81.075
bonds (distance) P-C4' energy: -82.282
flat angles C4'-P-C4' energy: -89.633
flat angles P-C4'-P energy: -58.680
tors. eta vs tors. theta energy: -121.189
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -1386.037568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.037568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.038145 (E_RNA)
where:
Base-Base interactions energy: -972.861
where: short stacking energy: -392.302
Base-Backbone interact. energy: -0.677
local terms energy: -415.500146
where:
bonds (distance) C4'-P energy: -74.443
bonds (distance) P-C4' energy: -71.938
flat angles C4'-P-C4' energy: -99.291
flat angles P-C4'-P energy: -66.410
tors. eta vs tors. theta energy: -103.418
Dist. restrs. and SS energy: 3.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -1348.874602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.874602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.281571 (E_RNA)
where:
Base-Base interactions energy: -945.505
where: short stacking energy: -419.545
Base-Backbone interact. energy: -0.955
local terms energy: -403.821499
where:
bonds (distance) C4'-P energy: -72.525
bonds (distance) P-C4' energy: -83.455
flat angles C4'-P-C4' energy: -82.631
flat angles P-C4'-P energy: -51.977
tors. eta vs tors. theta energy: -113.233
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -1273.972595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.972595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.847447 (E_RNA)
where:
Base-Base interactions energy: -872.585
where: short stacking energy: -385.980
Base-Backbone interact. energy: -2.140
local terms energy: -401.122706
where:
bonds (distance) C4'-P energy: -81.877
bonds (distance) P-C4' energy: -69.955
flat angles C4'-P-C4' energy: -89.416
flat angles P-C4'-P energy: -50.605
tors. eta vs tors. theta energy: -109.271
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -1242.823002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.823002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.075410 (E_RNA)
where:
Base-Base interactions energy: -892.933
where: short stacking energy: -363.412
Base-Backbone interact. energy: 2.450
local terms energy: -356.592352
where:
bonds (distance) C4'-P energy: -83.628
bonds (distance) P-C4' energy: -71.841
flat angles C4'-P-C4' energy: -69.914
flat angles P-C4'-P energy: -34.107
tors. eta vs tors. theta energy: -97.103
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1683.762174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.762174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.195022 (E_RNA)
where:
Base-Base interactions energy: -1182.707
where: short stacking energy: -498.107
Base-Backbone interact. energy: -1.470
local terms energy: -502.018397
where:
bonds (distance) C4'-P energy: -89.546
bonds (distance) P-C4' energy: -87.981
flat angles C4'-P-C4' energy: -109.114
flat angles P-C4'-P energy: -66.190
tors. eta vs tors. theta energy: -149.188
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1618.666082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.666082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.731888 (E_RNA)
where:
Base-Base interactions energy: -1146.883
where: short stacking energy: -467.346
Base-Backbone interact. energy: -2.334
local terms energy: -470.514788
where:
bonds (distance) C4'-P energy: -85.451
bonds (distance) P-C4' energy: -83.460
flat angles C4'-P-C4' energy: -96.881
flat angles P-C4'-P energy: -68.421
tors. eta vs tors. theta energy: -136.302
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1572.098457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.098457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.528454 (E_RNA)
where:
Base-Base interactions energy: -1102.803
where: short stacking energy: -472.434
Base-Backbone interact. energy: -1.622
local terms energy: -469.103625
where:
bonds (distance) C4'-P energy: -89.567
bonds (distance) P-C4' energy: -86.277
flat angles C4'-P-C4' energy: -103.042
flat angles P-C4'-P energy: -51.313
tors. eta vs tors. theta energy: -138.904
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1583.470967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.470967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.561774 (E_RNA)
where:
Base-Base interactions energy: -1121.445
where: short stacking energy: -484.208
Base-Backbone interact. energy: -2.291
local terms energy: -461.826514
where:
bonds (distance) C4'-P energy: -75.279
bonds (distance) P-C4' energy: -89.603
flat angles C4'-P-C4' energy: -99.122
flat angles P-C4'-P energy: -65.308
tors. eta vs tors. theta energy: -132.514
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1493.638236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.638236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.875683 (E_RNA)
where:
Base-Base interactions energy: -1051.484
where: short stacking energy: -440.154
Base-Backbone interact. energy: -3.492
local terms energy: -440.899147
where:
bonds (distance) C4'-P energy: -78.044
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -107.120
flat angles P-C4'-P energy: -63.223
tors. eta vs tors. theta energy: -121.318
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1426.596887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.596887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.683373 (E_RNA)
where:
Base-Base interactions energy: -980.324
where: short stacking energy: -424.201
Base-Backbone interact. energy: -0.046
local terms energy: -447.312952
where:
bonds (distance) C4'-P energy: -95.825
bonds (distance) P-C4' energy: -83.049
flat angles C4'-P-C4' energy: -85.085
flat angles P-C4'-P energy: -52.497
tors. eta vs tors. theta energy: -130.856
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -1349.878477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.878477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.261994 (E_RNA)
where:
Base-Base interactions energy: -948.574
where: short stacking energy: -410.132
Base-Backbone interact. energy: 1.182
local terms energy: -405.869338
where:
bonds (distance) C4'-P energy: -80.291
bonds (distance) P-C4' energy: -75.786
flat angles C4'-P-C4' energy: -91.510
flat angles P-C4'-P energy: -51.504
tors. eta vs tors. theta energy: -106.779
Dist. restrs. and SS energy: 3.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -1309.020497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.020497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.390810 (E_RNA)
where:
Base-Base interactions energy: -911.684
where: short stacking energy: -356.729
Base-Backbone interact. energy: -0.256
local terms energy: -398.450997
where:
bonds (distance) C4'-P energy: -76.012
bonds (distance) P-C4' energy: -72.948
flat angles C4'-P-C4' energy: -93.709
flat angles P-C4'-P energy: -57.683
tors. eta vs tors. theta energy: -98.099
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -1288.495780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.495780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.675827 (E_RNA)
where:
Base-Base interactions energy: -896.067
where: short stacking energy: -393.465
Base-Backbone interact. energy: -1.384
local terms energy: -396.225089
where:
bonds (distance) C4'-P energy: -63.752
bonds (distance) P-C4' energy: -79.338
flat angles C4'-P-C4' energy: -86.536
flat angles P-C4'-P energy: -56.290
tors. eta vs tors. theta energy: -110.309
Dist. restrs. and SS energy: 5.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -1273.300119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.300119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.128748 (E_RNA)
where:
Base-Base interactions energy: -901.846
where: short stacking energy: -386.386
Base-Backbone interact. energy: 6.159
local terms energy: -379.441827
where:
bonds (distance) C4'-P energy: -64.225
bonds (distance) P-C4' energy: -81.854
flat angles C4'-P-C4' energy: -85.019
flat angles P-C4'-P energy: -50.546
tors. eta vs tors. theta energy: -97.799
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1673.869037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.869037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.378444 (E_RNA)
where:
Base-Base interactions energy: -1182.030
where: short stacking energy: -482.604
Base-Backbone interact. energy: -2.559
local terms energy: -490.789703
where:
bonds (distance) C4'-P energy: -85.960
bonds (distance) P-C4' energy: -93.765
flat angles C4'-P-C4' energy: -109.367
flat angles P-C4'-P energy: -54.156
tors. eta vs tors. theta energy: -147.542
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1611.007506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.007506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.607907 (E_RNA)
where:
Base-Base interactions energy: -1131.340
where: short stacking energy: -469.067
Base-Backbone interact. energy: -2.998
local terms energy: -478.269225
where:
bonds (distance) C4'-P energy: -87.248
bonds (distance) P-C4' energy: -100.093
flat angles C4'-P-C4' energy: -96.690
flat angles P-C4'-P energy: -64.164
tors. eta vs tors. theta energy: -130.074
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1630.956420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.856918 (E_RNA)
where:
Base-Base interactions energy: -1158.446
where: short stacking energy: -483.973
Base-Backbone interact. energy: -2.047
local terms energy: -472.364265
where:
bonds (distance) C4'-P energy: -75.622
bonds (distance) P-C4' energy: -83.182
flat angles C4'-P-C4' energy: -101.144
flat angles P-C4'-P energy: -70.212
tors. eta vs tors. theta energy: -142.205
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1521.473315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.473315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.588726 (E_RNA)
where:
Base-Base interactions energy: -1090.299
where: short stacking energy: -450.623
Base-Backbone interact. energy: 0.765
local terms energy: -435.054202
where:
bonds (distance) C4'-P energy: -74.036
bonds (distance) P-C4' energy: -72.600
flat angles C4'-P-C4' energy: -92.405
flat angles P-C4'-P energy: -72.960
tors. eta vs tors. theta energy: -123.053
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1477.936172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.936172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.554293 (E_RNA)
where:
Base-Base interactions energy: -1016.064
where: short stacking energy: -426.136
Base-Backbone interact. energy: 0.721
local terms energy: -465.211673
where:
bonds (distance) C4'-P energy: -79.789
bonds (distance) P-C4' energy: -95.129
flat angles C4'-P-C4' energy: -93.985
flat angles P-C4'-P energy: -60.332
tors. eta vs tors. theta energy: -135.976
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -1429.768973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.768973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.438744 (E_RNA)
where:
Base-Base interactions energy: -1037.141
where: short stacking energy: -423.808
Base-Backbone interact. energy: 0.056
local terms energy: -394.353204
where:
bonds (distance) C4'-P energy: -68.469
bonds (distance) P-C4' energy: -68.921
flat angles C4'-P-C4' energy: -82.173
flat angles P-C4'-P energy: -59.819
tors. eta vs tors. theta energy: -114.972
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -1352.904242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.904242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.842774 (E_RNA)
where:
Base-Base interactions energy: -960.121
where: short stacking energy: -424.006
Base-Backbone interact. energy: -4.099
local terms energy: -394.622647
where:
bonds (distance) C4'-P energy: -67.354
bonds (distance) P-C4' energy: -79.030
flat angles C4'-P-C4' energy: -77.654
flat angles P-C4'-P energy: -56.559
tors. eta vs tors. theta energy: -114.025
Dist. restrs. and SS energy: 5.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -1314.985131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.604091 (E_RNA)
where:
Base-Base interactions energy: -931.257
where: short stacking energy: -377.499
Base-Backbone interact. energy: -2.496
local terms energy: -382.850567
where:
bonds (distance) C4'-P energy: -65.123
bonds (distance) P-C4' energy: -75.654
flat angles C4'-P-C4' energy: -74.956
flat angles P-C4'-P energy: -56.456
tors. eta vs tors. theta energy: -110.662
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -1253.026491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.026491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.995241 (E_RNA)
where:
Base-Base interactions energy: -895.489
where: short stacking energy: -377.248
Base-Backbone interact. energy: -0.270
local terms energy: -359.236893
where:
bonds (distance) C4'-P energy: -74.406
bonds (distance) P-C4' energy: -77.425
flat angles C4'-P-C4' energy: -73.311
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -87.248
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -1248.496672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.450458 (E_RNA)
where:
Base-Base interactions energy: -898.972
where: short stacking energy: -362.551
Base-Backbone interact. energy: -1.108
local terms energy: -352.370076
where:
bonds (distance) C4'-P energy: -70.185
bonds (distance) P-C4' energy: -67.593
flat angles C4'-P-C4' energy: -82.159
flat angles P-C4'-P energy: -38.980
tors. eta vs tors. theta energy: -93.453
Dist. restrs. and SS energy: 3.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1667.299286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.299286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.573962 (E_RNA)
where:
Base-Base interactions energy: -1160.619
where: short stacking energy: -498.563
Base-Backbone interact. energy: -1.193
local terms energy: -507.762344
where:
bonds (distance) C4'-P energy: -93.353
bonds (distance) P-C4' energy: -88.912
flat angles C4'-P-C4' energy: -104.081
flat angles P-C4'-P energy: -78.938
tors. eta vs tors. theta energy: -142.480
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1657.204428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.204428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.311352 (E_RNA)
where:
Base-Base interactions energy: -1181.520
where: short stacking energy: -498.963
Base-Backbone interact. energy: 0.462
local terms energy: -478.254141
where:
bonds (distance) C4'-P energy: -71.185
bonds (distance) P-C4' energy: -87.976
flat angles C4'-P-C4' energy: -103.616
flat angles P-C4'-P energy: -76.269
tors. eta vs tors. theta energy: -139.209
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1622.306444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.306444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.973177 (E_RNA)
where:
Base-Base interactions energy: -1165.603
where: short stacking energy: -482.803
Base-Backbone interact. energy: -2.794
local terms energy: -456.575515
where:
bonds (distance) C4'-P energy: -83.063
bonds (distance) P-C4' energy: -80.747
flat angles C4'-P-C4' energy: -94.464
flat angles P-C4'-P energy: -67.350
tors. eta vs tors. theta energy: -130.952
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1516.953829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.953829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.464894 (E_RNA)
where:
Base-Base interactions energy: -1062.237
where: short stacking energy: -477.479
Base-Backbone interact. energy: 0.267
local terms energy: -457.495169
where:
bonds (distance) C4'-P energy: -85.683
bonds (distance) P-C4' energy: -72.711
flat angles C4'-P-C4' energy: -97.151
flat angles P-C4'-P energy: -65.177
tors. eta vs tors. theta energy: -136.774
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1483.444115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.444115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.098157 (E_RNA)
where:
Base-Base interactions energy: -1056.442
where: short stacking energy: -453.535
Base-Backbone interact. energy: -0.061
local terms energy: -428.594886
where:
bonds (distance) C4'-P energy: -75.389
bonds (distance) P-C4' energy: -81.320
flat angles C4'-P-C4' energy: -95.537
flat angles P-C4'-P energy: -51.535
tors. eta vs tors. theta energy: -124.814
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1419.597369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.573222 (E_RNA)
where:
Base-Base interactions energy: -1020.168
where: short stacking energy: -405.322
Base-Backbone interact. energy: -1.745
local terms energy: -398.660287
where:
bonds (distance) C4'-P energy: -74.426
bonds (distance) P-C4' energy: -76.514
flat angles C4'-P-C4' energy: -79.327
flat angles P-C4'-P energy: -55.643
tors. eta vs tors. theta energy: -112.751
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1365.240830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.240830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.323490 (E_RNA)
where:
Base-Base interactions energy: -958.079
where: short stacking energy: -409.573
Base-Backbone interact. energy: -3.609
local terms energy: -407.634991
where:
bonds (distance) C4'-P energy: -86.096
bonds (distance) P-C4' energy: -62.879
flat angles C4'-P-C4' energy: -86.433
flat angles P-C4'-P energy: -57.166
tors. eta vs tors. theta energy: -115.060
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -1365.571585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.571585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.920187 (E_RNA)
where:
Base-Base interactions energy: -967.803
where: short stacking energy: -402.981
Base-Backbone interact. energy: 0.068
local terms energy: -399.185328
where:
bonds (distance) C4'-P energy: -81.850
bonds (distance) P-C4' energy: -60.886
flat angles C4'-P-C4' energy: -89.420
flat angles P-C4'-P energy: -56.234
tors. eta vs tors. theta energy: -110.796
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -1292.764820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.764820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.242654 (E_RNA)
where:
Base-Base interactions energy: -925.793
where: short stacking energy: -381.918
Base-Backbone interact. energy: 10.313
local terms energy: -380.762905
where:
bonds (distance) C4'-P energy: -59.877
bonds (distance) P-C4' energy: -56.598
flat angles C4'-P-C4' energy: -99.293
flat angles P-C4'-P energy: -70.470
tors. eta vs tors. theta energy: -94.525
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -1257.952195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.952195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.362672 (E_RNA)
where:
Base-Base interactions energy: -893.165
where: short stacking energy: -382.211
Base-Backbone interact. energy: -1.339
local terms energy: -366.858696
where:
bonds (distance) C4'-P energy: -64.795
bonds (distance) P-C4' energy: -66.897
flat angles C4'-P-C4' energy: -90.383
flat angles P-C4'-P energy: -48.365
tors. eta vs tors. theta energy: -96.418
Dist. restrs. and SS energy: 3.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1682.053288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.053288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.117980 (E_RNA)
where:
Base-Base interactions energy: -1173.617
where: short stacking energy: -502.396
Base-Backbone interact. energy: -1.242
local terms energy: -508.258848
where:
bonds (distance) C4'-P energy: -95.856
bonds (distance) P-C4' energy: -86.803
flat angles C4'-P-C4' energy: -108.574
flat angles P-C4'-P energy: -73.156
tors. eta vs tors. theta energy: -143.870
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1644.971729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.971729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.853189 (E_RNA)
where:
Base-Base interactions energy: -1166.796
where: short stacking energy: -491.591
Base-Backbone interact. energy: 1.231
local terms energy: -481.288637
where:
bonds (distance) C4'-P energy: -78.537
bonds (distance) P-C4' energy: -88.841
flat angles C4'-P-C4' energy: -98.618
flat angles P-C4'-P energy: -74.400
tors. eta vs tors. theta energy: -140.893
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1618.570410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.570410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.307160 (E_RNA)
where:
Base-Base interactions energy: -1159.133
where: short stacking energy: -480.464
Base-Backbone interact. energy: -1.045
local terms energy: -460.129045
where:
bonds (distance) C4'-P energy: -69.360
bonds (distance) P-C4' energy: -84.183
flat angles C4'-P-C4' energy: -104.498
flat angles P-C4'-P energy: -67.931
tors. eta vs tors. theta energy: -134.157
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1494.652106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.652106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.203774 (E_RNA)
where:
Base-Base interactions energy: -1031.858
where: short stacking energy: -484.841
Base-Backbone interact. energy: -0.933
local terms energy: -464.412774
where:
bonds (distance) C4'-P energy: -80.978
bonds (distance) P-C4' energy: -91.125
flat angles C4'-P-C4' energy: -98.705
flat angles P-C4'-P energy: -58.077
tors. eta vs tors. theta energy: -135.527
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1424.316301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.316301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.821340 (E_RNA)
where:
Base-Base interactions energy: -978.933
where: short stacking energy: -420.486
Base-Backbone interact. energy: -1.763
local terms energy: -445.125325
where:
bonds (distance) C4'-P energy: -90.024
bonds (distance) P-C4' energy: -94.134
flat angles C4'-P-C4' energy: -90.429
flat angles P-C4'-P energy: -59.691
tors. eta vs tors. theta energy: -110.847
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1385.599400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.599400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.834874 (E_RNA)
where:
Base-Base interactions energy: -977.582
where: short stacking energy: -428.517
Base-Backbone interact. energy: -2.203
local terms energy: -411.050133
where:
bonds (distance) C4'-P energy: -63.910
bonds (distance) P-C4' energy: -76.540
flat angles C4'-P-C4' energy: -85.261
flat angles P-C4'-P energy: -61.945
tors. eta vs tors. theta energy: -123.395
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1366.742431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.742431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.585828 (E_RNA)
where:
Base-Base interactions energy: -967.723
where: short stacking energy: -394.772
Base-Backbone interact. energy: -0.494
local terms energy: -399.368957
where:
bonds (distance) C4'-P energy: -59.053
bonds (distance) P-C4' energy: -77.487
flat angles C4'-P-C4' energy: -90.259
flat angles P-C4'-P energy: -61.319
tors. eta vs tors. theta energy: -111.251
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -1349.544870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.544870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.458366 (E_RNA)
where:
Base-Base interactions energy: -932.801
where: short stacking energy: -393.903
Base-Backbone interact. energy: 3.872
local terms energy: -423.529542
where:
bonds (distance) C4'-P energy: -72.005
bonds (distance) P-C4' energy: -90.986
flat angles C4'-P-C4' energy: -93.819
flat angles P-C4'-P energy: -57.633
tors. eta vs tors. theta energy: -109.087
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -1276.668459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.668459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.814266 (E_RNA)
where:
Base-Base interactions energy: -883.164
where: short stacking energy: -361.280
Base-Backbone interact. energy: -2.280
local terms energy: -393.370156
where:
bonds (distance) C4'-P energy: -75.552
bonds (distance) P-C4' energy: -58.402
flat angles C4'-P-C4' energy: -91.929
flat angles P-C4'-P energy: -55.156
tors. eta vs tors. theta energy: -112.331
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -1257.483874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.483874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.055239 (E_RNA)
where:
Base-Base interactions energy: -885.290
where: short stacking energy: -364.356
Base-Backbone interact. energy: 0.733
local terms energy: -374.498453
where:
bonds (distance) C4'-P energy: -73.925
bonds (distance) P-C4' energy: -80.073
flat angles C4'-P-C4' energy: -81.921
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -98.928
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1665.846035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.846035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.320938 (E_RNA)
where:
Base-Base interactions energy: -1163.637
where: short stacking energy: -495.658
Base-Backbone interact. energy: -0.432
local terms energy: -504.252182
where:
bonds (distance) C4'-P energy: -91.753
bonds (distance) P-C4' energy: -91.141
flat angles C4'-P-C4' energy: -104.214
flat angles P-C4'-P energy: -78.651
tors. eta vs tors. theta energy: -138.493
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1641.321647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.321647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.980804 (E_RNA)
where:
Base-Base interactions energy: -1148.871
where: short stacking energy: -477.129
Base-Backbone interact. energy: -1.137
local terms energy: -493.973405
where:
bonds (distance) C4'-P energy: -91.333
bonds (distance) P-C4' energy: -95.500
flat angles C4'-P-C4' energy: -102.149
flat angles P-C4'-P energy: -64.905
tors. eta vs tors. theta energy: -140.086
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1606.815236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.815236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.986844 (E_RNA)
where:
Base-Base interactions energy: -1137.223
where: short stacking energy: -484.748
Base-Backbone interact. energy: 0.690
local terms energy: -471.453057
where:
bonds (distance) C4'-P energy: -77.278
bonds (distance) P-C4' energy: -84.734
flat angles C4'-P-C4' energy: -102.173
flat angles P-C4'-P energy: -67.897
tors. eta vs tors. theta energy: -139.371
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1526.558139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.955488 (E_RNA)
where:
Base-Base interactions energy: -1054.043
where: short stacking energy: -447.735
Base-Backbone interact. energy: -2.383
local terms energy: -471.529783
where:
bonds (distance) C4'-P energy: -79.107
bonds (distance) P-C4' energy: -86.029
flat angles C4'-P-C4' energy: -103.457
flat angles P-C4'-P energy: -63.112
tors. eta vs tors. theta energy: -139.825
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1464.630497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.630497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.382172 (E_RNA)
where:
Base-Base interactions energy: -1003.352
where: short stacking energy: -431.879
Base-Backbone interact. energy: -1.561
local terms energy: -462.469557
where:
bonds (distance) C4'-P energy: -88.356
bonds (distance) P-C4' energy: -99.540
flat angles C4'-P-C4' energy: -83.386
flat angles P-C4'-P energy: -61.130
tors. eta vs tors. theta energy: -130.057
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1433.283430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.283430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.036953 (E_RNA)
where:
Base-Base interactions energy: -998.212
where: short stacking energy: -429.589
Base-Backbone interact. energy: -2.873
local terms energy: -433.951512
where:
bonds (distance) C4'-P energy: -76.254
bonds (distance) P-C4' energy: -78.016
flat angles C4'-P-C4' energy: -91.265
flat angles P-C4'-P energy: -69.393
tors. eta vs tors. theta energy: -119.023
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1376.327420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.385006 (E_RNA)
where:
Base-Base interactions energy: -955.748
where: short stacking energy: -419.003
Base-Backbone interact. energy: 0.183
local terms energy: -423.820907
where:
bonds (distance) C4'-P energy: -78.795
bonds (distance) P-C4' energy: -63.701
flat angles C4'-P-C4' energy: -93.070
flat angles P-C4'-P energy: -73.589
tors. eta vs tors. theta energy: -114.665
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -1345.670053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.670053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.617814 (E_RNA)
where:
Base-Base interactions energy: -968.934
where: short stacking energy: -408.466
Base-Backbone interact. energy: 0.046
local terms energy: -379.729453
where:
bonds (distance) C4'-P energy: -65.057
bonds (distance) P-C4' energy: -68.105
flat angles C4'-P-C4' energy: -84.312
flat angles P-C4'-P energy: -55.396
tors. eta vs tors. theta energy: -106.860
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -1328.267126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.267126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.345572 (E_RNA)
where:
Base-Base interactions energy: -953.761
where: short stacking energy: -389.522
Base-Backbone interact. energy: -2.977
local terms energy: -374.607624
where:
bonds (distance) C4'-P energy: -61.684
bonds (distance) P-C4' energy: -76.923
flat angles C4'-P-C4' energy: -85.775
flat angles P-C4'-P energy: -48.334
tors. eta vs tors. theta energy: -101.892
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -1273.567129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.567129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.945743 (E_RNA)
where:
Base-Base interactions energy: -910.417
where: short stacking energy: -371.359
Base-Backbone interact. energy: 0.505
local terms energy: -367.034418
where:
bonds (distance) C4'-P energy: -68.573
bonds (distance) P-C4' energy: -59.185
flat angles C4'-P-C4' energy: -88.366
flat angles P-C4'-P energy: -57.505
tors. eta vs tors. theta energy: -93.404
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1685.882204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.544292 (E_RNA)
where:
Base-Base interactions energy: -1196.971
where: short stacking energy: -505.790
Base-Backbone interact. energy: -4.424
local terms energy: -486.148650
where:
bonds (distance) C4'-P energy: -94.367
bonds (distance) P-C4' energy: -89.754
flat angles C4'-P-C4' energy: -102.532
flat angles P-C4'-P energy: -63.658
tors. eta vs tors. theta energy: -135.838
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1647.902451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.902451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.948767 (E_RNA)
where:
Base-Base interactions energy: -1167.926
where: short stacking energy: -482.527
Base-Backbone interact. energy: -0.048
local terms energy: -481.974171
where:
bonds (distance) C4'-P energy: -83.816
bonds (distance) P-C4' energy: -96.562
flat angles C4'-P-C4' energy: -100.389
flat angles P-C4'-P energy: -67.278
tors. eta vs tors. theta energy: -133.929
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1568.841777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.841777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.568754 (E_RNA)
where:
Base-Base interactions energy: -1094.993
where: short stacking energy: -476.123
Base-Backbone interact. energy: -1.112
local terms energy: -474.463076
where:
bonds (distance) C4'-P energy: -80.839
bonds (distance) P-C4' energy: -104.075
flat angles C4'-P-C4' energy: -95.529
flat angles P-C4'-P energy: -62.770
tors. eta vs tors. theta energy: -131.250
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1513.725383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.725383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.516746 (E_RNA)
where:
Base-Base interactions energy: -1050.367
where: short stacking energy: -457.934
Base-Backbone interact. energy: -3.852
local terms energy: -462.298046
where:
bonds (distance) C4'-P energy: -79.627
bonds (distance) P-C4' energy: -87.238
flat angles C4'-P-C4' energy: -99.651
flat angles P-C4'-P energy: -63.163
tors. eta vs tors. theta energy: -132.618
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1482.147493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.147493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.862943 (E_RNA)
where:
Base-Base interactions energy: -1059.734
where: short stacking energy: -422.741
Base-Backbone interact. energy: 2.104
local terms energy: -426.233013
where:
bonds (distance) C4'-P energy: -78.831
bonds (distance) P-C4' energy: -73.862
flat angles C4'-P-C4' energy: -94.379
flat angles P-C4'-P energy: -67.223
tors. eta vs tors. theta energy: -111.938
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1414.565365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.565365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.869323 (E_RNA)
where:
Base-Base interactions energy: -995.091
where: short stacking energy: -424.588
Base-Backbone interact. energy: 5.349
local terms energy: -427.127568
where:
bonds (distance) C4'-P energy: -70.269
bonds (distance) P-C4' energy: -82.181
flat angles C4'-P-C4' energy: -98.238
flat angles P-C4'-P energy: -54.807
tors. eta vs tors. theta energy: -121.632
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1408.909345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.909345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.965635 (E_RNA)
where:
Base-Base interactions energy: -976.759
where: short stacking energy: -402.860
Base-Backbone interact. energy: 0.473
local terms energy: -433.679899
where:
bonds (distance) C4'-P energy: -84.212
bonds (distance) P-C4' energy: -81.443
flat angles C4'-P-C4' energy: -92.043
flat angles P-C4'-P energy: -64.065
tors. eta vs tors. theta energy: -111.916
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -1330.252458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.252458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.741217 (E_RNA)
where:
Base-Base interactions energy: -926.576
where: short stacking energy: -397.024
Base-Backbone interact. energy: -0.721
local terms energy: -407.444233
where:
bonds (distance) C4'-P energy: -65.314
bonds (distance) P-C4' energy: -85.591
flat angles C4'-P-C4' energy: -88.986
flat angles P-C4'-P energy: -58.571
tors. eta vs tors. theta energy: -108.982
Dist. restrs. and SS energy: 4.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -1315.149902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.149902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.125336 (E_RNA)
where:
Base-Base interactions energy: -929.933
where: short stacking energy: -394.329
Base-Backbone interact. energy: 0.355
local terms energy: -386.547015
where:
bonds (distance) C4'-P energy: -69.811
bonds (distance) P-C4' energy: -74.579
flat angles C4'-P-C4' energy: -76.394
flat angles P-C4'-P energy: -61.058
tors. eta vs tors. theta energy: -104.704
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -1227.513168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.513168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.300922 (E_RNA)
where:
Base-Base interactions energy: -866.791
where: short stacking energy: -351.639
Base-Backbone interact. energy: -1.415
local terms energy: -363.094582
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -67.441
flat angles C4'-P-C4' energy: -87.615
flat angles P-C4'-P energy: -53.729
tors. eta vs tors. theta energy: -88.778
Dist. restrs. and SS energy: 3.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1696.995747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.995747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.341711 (E_RNA)
where:
Base-Base interactions energy: -1182.331
where: short stacking energy: -503.636
Base-Backbone interact. energy: -2.944
local terms energy: -513.067057
where:
bonds (distance) C4'-P energy: -95.749
bonds (distance) P-C4' energy: -89.904
flat angles C4'-P-C4' energy: -105.514
flat angles P-C4'-P energy: -76.413
tors. eta vs tors. theta energy: -145.488
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1644.811025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.811025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.027483 (E_RNA)
where:
Base-Base interactions energy: -1165.448
where: short stacking energy: -490.295
Base-Backbone interact. energy: -3.081
local terms energy: -478.498262
where:
bonds (distance) C4'-P energy: -81.139
bonds (distance) P-C4' energy: -86.516
flat angles C4'-P-C4' energy: -105.486
flat angles P-C4'-P energy: -68.687
tors. eta vs tors. theta energy: -136.670
Dist. restrs. and SS energy: 2.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1572.791835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.791835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.614747 (E_RNA)
where:
Base-Base interactions energy: -1111.899
where: short stacking energy: -466.476
Base-Backbone interact. energy: -1.714
local terms energy: -461.001208
where:
bonds (distance) C4'-P energy: -70.445
bonds (distance) P-C4' energy: -85.427
flat angles C4'-P-C4' energy: -103.791
flat angles P-C4'-P energy: -70.123
tors. eta vs tors. theta energy: -131.215
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1529.230724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.230724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.989556 (E_RNA)
where:
Base-Base interactions energy: -1087.886
where: short stacking energy: -455.674
Base-Backbone interact. energy: -1.202
local terms energy: -441.901216
where:
bonds (distance) C4'-P energy: -73.850
bonds (distance) P-C4' energy: -80.083
flat angles C4'-P-C4' energy: -98.771
flat angles P-C4'-P energy: -54.603
tors. eta vs tors. theta energy: -134.595
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1500.971847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.971847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.697962 (E_RNA)
where:
Base-Base interactions energy: -1035.063
where: short stacking energy: -436.380
Base-Backbone interact. energy: 1.582
local terms energy: -469.217119
where:
bonds (distance) C4'-P energy: -82.870
bonds (distance) P-C4' energy: -97.171
flat angles C4'-P-C4' energy: -103.400
flat angles P-C4'-P energy: -56.299
tors. eta vs tors. theta energy: -129.477
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1409.180381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.180381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.875572 (E_RNA)
where:
Base-Base interactions energy: -1000.772
where: short stacking energy: -433.839
Base-Backbone interact. energy: -1.705
local terms energy: -409.398192
where:
bonds (distance) C4'-P energy: -71.392
bonds (distance) P-C4' energy: -67.379
flat angles C4'-P-C4' energy: -92.914
flat angles P-C4'-P energy: -57.983
tors. eta vs tors. theta energy: -119.730
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1413.625309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.625309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.210905 (E_RNA)
where:
Base-Base interactions energy: -994.599
where: short stacking energy: -413.089
Base-Backbone interact. energy: -1.476
local terms energy: -419.136367
where:
bonds (distance) C4'-P energy: -71.405
bonds (distance) P-C4' energy: -85.062
flat angles C4'-P-C4' energy: -93.513
flat angles P-C4'-P energy: -50.812
tors. eta vs tors. theta energy: -118.343
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -1338.213305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.213305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.384168 (E_RNA)
where:
Base-Base interactions energy: -941.528
where: short stacking energy: -395.179
Base-Backbone interact. energy: -3.247
local terms energy: -397.609081
where:
bonds (distance) C4'-P energy: -86.462
bonds (distance) P-C4' energy: -61.862
flat angles C4'-P-C4' energy: -84.042
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -109.278
Dist. restrs. and SS energy: 4.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -1299.706356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.706356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.892382 (E_RNA)
where:
Base-Base interactions energy: -902.034
where: short stacking energy: -381.127
Base-Backbone interact. energy: -3.411
local terms energy: -399.447885
where:
bonds (distance) C4'-P energy: -69.908
bonds (distance) P-C4' energy: -74.041
flat angles C4'-P-C4' energy: -86.704
flat angles P-C4'-P energy: -60.715
tors. eta vs tors. theta energy: -108.081
Dist. restrs. and SS energy: 5.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -1218.785449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.785449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.376101 (E_RNA)
where:
Base-Base interactions energy: -862.477
where: short stacking energy: -348.285
Base-Backbone interact. energy: 2.042
local terms energy: -364.940622
where:
bonds (distance) C4'-P energy: -57.239
bonds (distance) P-C4' energy: -70.104
flat angles C4'-P-C4' energy: -80.363
flat angles P-C4'-P energy: -59.196
tors. eta vs tors. theta energy: -98.039
Dist. restrs. and SS energy: 6.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1653.270447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.270447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.096070 (E_RNA)
where:
Base-Base interactions energy: -1145.324
where: short stacking energy: -500.815
Base-Backbone interact. energy: -0.449
local terms energy: -509.322585
where:
bonds (distance) C4'-P energy: -79.561
bonds (distance) P-C4' energy: -93.541
flat angles C4'-P-C4' energy: -112.670
flat angles P-C4'-P energy: -75.031
tors. eta vs tors. theta energy: -148.519
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1636.694039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.694039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.017046 (E_RNA)
where:
Base-Base interactions energy: -1133.406
where: short stacking energy: -465.507
Base-Backbone interact. energy: -0.428
local terms energy: -504.182935
where:
bonds (distance) C4'-P energy: -90.799
bonds (distance) P-C4' energy: -100.150
flat angles C4'-P-C4' energy: -101.319
flat angles P-C4'-P energy: -78.078
tors. eta vs tors. theta energy: -133.837
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1613.429432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.429432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.561107 (E_RNA)
where:
Base-Base interactions energy: -1126.702
where: short stacking energy: -463.377
Base-Backbone interact. energy: -1.586
local terms energy: -486.272952
where:
bonds (distance) C4'-P energy: -85.300
bonds (distance) P-C4' energy: -97.557
flat angles C4'-P-C4' energy: -99.313
flat angles P-C4'-P energy: -67.555
tors. eta vs tors. theta energy: -136.548
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1527.288576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.288576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.240827 (E_RNA)
where:
Base-Base interactions energy: -1074.237
where: short stacking energy: -438.233
Base-Backbone interact. energy: -1.140
local terms energy: -453.863329
where:
bonds (distance) C4'-P energy: -72.494
bonds (distance) P-C4' energy: -98.190
flat angles C4'-P-C4' energy: -97.998
flat angles P-C4'-P energy: -68.260
tors. eta vs tors. theta energy: -116.922
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1453.798975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.798975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.532551 (E_RNA)
where:
Base-Base interactions energy: -1003.106
where: short stacking energy: -431.732
Base-Backbone interact. energy: -1.579
local terms energy: -451.847602
where:
bonds (distance) C4'-P energy: -76.199
bonds (distance) P-C4' energy: -95.080
flat angles C4'-P-C4' energy: -86.860
flat angles P-C4'-P energy: -61.663
tors. eta vs tors. theta energy: -132.046
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1415.791677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.791677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.746882 (E_RNA)
where:
Base-Base interactions energy: -1009.238
where: short stacking energy: -416.184
Base-Backbone interact. energy: -1.556
local terms energy: -407.952924
where:
bonds (distance) C4'-P energy: -76.604
bonds (distance) P-C4' energy: -80.501
flat angles C4'-P-C4' energy: -91.960
flat angles P-C4'-P energy: -55.105
tors. eta vs tors. theta energy: -103.783
Dist. restrs. and SS energy: 2.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1381.234320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.234320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.664518 (E_RNA)
where:
Base-Base interactions energy: -974.243
where: short stacking energy: -421.140
Base-Backbone interact. energy: -2.416
local terms energy: -407.005355
where:
bonds (distance) C4'-P energy: -67.262
bonds (distance) P-C4' energy: -87.412
flat angles C4'-P-C4' energy: -88.493
flat angles P-C4'-P energy: -52.794
tors. eta vs tors. theta energy: -111.045
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -1323.399735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.399735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.572011 (E_RNA)
where:
Base-Base interactions energy: -957.648
where: short stacking energy: -380.920
Base-Backbone interact. energy: -0.361
local terms energy: -367.563031
where:
bonds (distance) C4'-P energy: -75.519
bonds (distance) P-C4' energy: -62.010
flat angles C4'-P-C4' energy: -80.545
flat angles P-C4'-P energy: -53.015
tors. eta vs tors. theta energy: -96.474
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -1281.148525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.148525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.636800 (E_RNA)
where:
Base-Base interactions energy: -901.673
where: short stacking energy: -368.006
Base-Backbone interact. energy: -0.979
local terms energy: -379.984328
where:
bonds (distance) C4'-P energy: -87.078
bonds (distance) P-C4' energy: -67.724
flat angles C4'-P-C4' energy: -81.619
flat angles P-C4'-P energy: -38.830
tors. eta vs tors. theta energy: -104.733
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -1236.373537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.373537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.682306 (E_RNA)
where:
Base-Base interactions energy: -876.613
where: short stacking energy: -368.923
Base-Backbone interact. energy: 0.740
local terms energy: -363.809826
where:
bonds (distance) C4'-P energy: -61.705
bonds (distance) P-C4' energy: -69.044
flat angles C4'-P-C4' energy: -93.807
flat angles P-C4'-P energy: -44.375
tors. eta vs tors. theta energy: -94.880
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1658.236055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.951850 (E_RNA)
where:
Base-Base interactions energy: -1179.907
where: short stacking energy: -504.786
Base-Backbone interact. energy: -1.339
local terms energy: -478.706122
where:
bonds (distance) C4'-P energy: -84.769
bonds (distance) P-C4' energy: -85.405
flat angles C4'-P-C4' energy: -103.280
flat angles P-C4'-P energy: -69.724
tors. eta vs tors. theta energy: -135.529
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1642.590007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.590007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.291297 (E_RNA)
where:
Base-Base interactions energy: -1143.310
where: short stacking energy: -480.805
Base-Backbone interact. energy: -4.207
local terms energy: -497.774258
where:
bonds (distance) C4'-P energy: -83.276
bonds (distance) P-C4' energy: -91.516
flat angles C4'-P-C4' energy: -108.031
flat angles P-C4'-P energy: -76.620
tors. eta vs tors. theta energy: -138.331
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1585.571118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.571118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.849531 (E_RNA)
where:
Base-Base interactions energy: -1128.168
where: short stacking energy: -478.706
Base-Backbone interact. energy: -0.129
local terms energy: -460.552621
where:
bonds (distance) C4'-P energy: -82.988
bonds (distance) P-C4' energy: -69.724
flat angles C4'-P-C4' energy: -103.577
flat angles P-C4'-P energy: -59.777
tors. eta vs tors. theta energy: -144.486
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1529.111662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.111662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.291978 (E_RNA)
where:
Base-Base interactions energy: -1082.806
where: short stacking energy: -461.638
Base-Backbone interact. energy: -1.184
local terms energy: -450.301124
where:
bonds (distance) C4'-P energy: -79.000
bonds (distance) P-C4' energy: -88.012
flat angles C4'-P-C4' energy: -91.529
flat angles P-C4'-P energy: -58.868
tors. eta vs tors. theta energy: -132.891
Dist. restrs. and SS energy: 5.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1504.810531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.810531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.478987 (E_RNA)
where:
Base-Base interactions energy: -1065.744
where: short stacking energy: -453.958
Base-Backbone interact. energy: -0.934
local terms energy: -439.800682
where:
bonds (distance) C4'-P energy: -58.621
bonds (distance) P-C4' energy: -90.947
flat angles C4'-P-C4' energy: -100.492
flat angles P-C4'-P energy: -62.697
tors. eta vs tors. theta energy: -127.043
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1425.928344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.928344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.075844 (E_RNA)
where:
Base-Base interactions energy: -983.592
where: short stacking energy: -416.818
Base-Backbone interact. energy: -1.678
local terms energy: -446.806184
where:
bonds (distance) C4'-P energy: -77.205
bonds (distance) P-C4' energy: -85.704
flat angles C4'-P-C4' energy: -99.714
flat angles P-C4'-P energy: -62.985
tors. eta vs tors. theta energy: -121.199
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -1346.588927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.588927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.841318 (E_RNA)
where:
Base-Base interactions energy: -957.670
where: short stacking energy: -405.722
Base-Backbone interact. energy: 8.829
local terms energy: -399.000163
where:
bonds (distance) C4'-P energy: -77.831
bonds (distance) P-C4' energy: -67.517
flat angles C4'-P-C4' energy: -84.024
flat angles P-C4'-P energy: -55.835
tors. eta vs tors. theta energy: -113.793
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1327.098790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.311981 (E_RNA)
where:
Base-Base interactions energy: -918.460
where: short stacking energy: -403.418
Base-Backbone interact. energy: -0.937
local terms energy: -408.915575
where:
bonds (distance) C4'-P energy: -73.053
bonds (distance) P-C4' energy: -78.349
flat angles C4'-P-C4' energy: -96.745
flat angles P-C4'-P energy: -52.650
tors. eta vs tors. theta energy: -108.120
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -1315.426544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.426544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.443062 (E_RNA)
where:
Base-Base interactions energy: -908.087
where: short stacking energy: -379.931
Base-Backbone interact. energy: 1.826
local terms energy: -412.181777
where:
bonds (distance) C4'-P energy: -81.584
bonds (distance) P-C4' energy: -71.489
flat angles C4'-P-C4' energy: -87.248
flat angles P-C4'-P energy: -65.476
tors. eta vs tors. theta energy: -106.385
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -1274.624474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.624474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.616692 (E_RNA)
where:
Base-Base interactions energy: -887.434
where: short stacking energy: -371.992
Base-Backbone interact. energy: -1.998
local terms energy: -388.185039
where:
bonds (distance) C4'-P energy: -83.641
bonds (distance) P-C4' energy: -77.610
flat angles C4'-P-C4' energy: -71.470
flat angles P-C4'-P energy: -53.943
tors. eta vs tors. theta energy: -101.521
Dist. restrs. and SS energy: 2.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1678.875418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.875418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.913185 (E_RNA)
where:
Base-Base interactions energy: -1202.294
where: short stacking energy: -497.987
Base-Backbone interact. energy: -1.217
local terms energy: -477.403079
where:
bonds (distance) C4'-P energy: -81.981
bonds (distance) P-C4' energy: -88.621
flat angles C4'-P-C4' energy: -92.391
flat angles P-C4'-P energy: -76.079
tors. eta vs tors. theta energy: -138.331
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1624.720619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.720619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.526969 (E_RNA)
where:
Base-Base interactions energy: -1136.116
where: short stacking energy: -482.522
Base-Backbone interact. energy: -1.370
local terms energy: -489.041169
where:
bonds (distance) C4'-P energy: -87.836
bonds (distance) P-C4' energy: -79.057
flat angles C4'-P-C4' energy: -103.106
flat angles P-C4'-P energy: -77.337
tors. eta vs tors. theta energy: -141.706
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1592.202713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.237413 (E_RNA)
where:
Base-Base interactions energy: -1126.790
where: short stacking energy: -467.897
Base-Backbone interact. energy: -0.560
local terms energy: -466.887748
where:
bonds (distance) C4'-P energy: -73.822
bonds (distance) P-C4' energy: -88.135
flat angles C4'-P-C4' energy: -98.206
flat angles P-C4'-P energy: -67.869
tors. eta vs tors. theta energy: -138.856
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1498.254464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.254464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.382833 (E_RNA)
where:
Base-Base interactions energy: -1028.146
where: short stacking energy: -447.895
Base-Backbone interact. energy: -1.486
local terms energy: -470.751272
where:
bonds (distance) C4'-P energy: -84.624
bonds (distance) P-C4' energy: -85.849
flat angles C4'-P-C4' energy: -104.631
flat angles P-C4'-P energy: -71.445
tors. eta vs tors. theta energy: -124.201
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1493.642223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.642223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.054844 (E_RNA)
where:
Base-Base interactions energy: -1040.510
where: short stacking energy: -445.198
Base-Backbone interact. energy: -0.471
local terms energy: -454.073262
where:
bonds (distance) C4'-P energy: -89.457
bonds (distance) P-C4' energy: -78.555
flat angles C4'-P-C4' energy: -98.877
flat angles P-C4'-P energy: -64.238
tors. eta vs tors. theta energy: -122.946
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1399.503398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.503398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.912908 (E_RNA)
where:
Base-Base interactions energy: -970.049
where: short stacking energy: -408.488
Base-Backbone interact. energy: -0.605
local terms energy: -433.259033
where:
bonds (distance) C4'-P energy: -63.510
bonds (distance) P-C4' energy: -88.955
flat angles C4'-P-C4' energy: -95.752
flat angles P-C4'-P energy: -67.335
tors. eta vs tors. theta energy: -117.707
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -1337.289677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.289677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.790570 (E_RNA)
where:
Base-Base interactions energy: -953.432
where: short stacking energy: -413.458
Base-Backbone interact. energy: -1.889
local terms energy: -384.470039
where:
bonds (distance) C4'-P energy: -67.669
bonds (distance) P-C4' energy: -66.756
flat angles C4'-P-C4' energy: -89.562
flat angles P-C4'-P energy: -51.499
tors. eta vs tors. theta energy: -108.984
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1312.732805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.732805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.370744 (E_RNA)
where:
Base-Base interactions energy: -918.403
where: short stacking energy: -377.679
Base-Backbone interact. energy: -1.340
local terms energy: -399.627201
where:
bonds (distance) C4'-P energy: -90.536
bonds (distance) P-C4' energy: -78.020
flat angles C4'-P-C4' energy: -91.183
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -96.176
Dist. restrs. and SS energy: 6.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -1293.991602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.272488 (E_RNA)
where:
Base-Base interactions energy: -913.194
where: short stacking energy: -393.475
Base-Backbone interact. energy: -0.057
local terms energy: -383.020654
where:
bonds (distance) C4'-P energy: -73.049
bonds (distance) P-C4' energy: -78.795
flat angles C4'-P-C4' energy: -71.887
flat angles P-C4'-P energy: -48.962
tors. eta vs tors. theta energy: -110.328
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -1258.809326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.809326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.853083 (E_RNA)
where:
Base-Base interactions energy: -885.818
where: short stacking energy: -364.377
Base-Backbone interact. energy: 1.090
local terms energy: -377.125525
where:
bonds (distance) C4'-P energy: -77.480
bonds (distance) P-C4' energy: -59.595
flat angles C4'-P-C4' energy: -88.855
flat angles P-C4'-P energy: -46.053
tors. eta vs tors. theta energy: -105.143
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1687.729933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.729933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.056467 (E_RNA)
where:
Base-Base interactions energy: -1185.145
where: short stacking energy: -493.461
Base-Backbone interact. energy: -3.893
local terms energy: -501.018520
where:
bonds (distance) C4'-P energy: -90.257
bonds (distance) P-C4' energy: -93.770
flat angles C4'-P-C4' energy: -108.390
flat angles P-C4'-P energy: -66.093
tors. eta vs tors. theta energy: -142.508
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1612.812307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.812307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.160247 (E_RNA)
where:
Base-Base interactions energy: -1137.720
where: short stacking energy: -473.998
Base-Backbone interact. energy: -2.876
local terms energy: -473.564347
where:
bonds (distance) C4'-P energy: -79.277
bonds (distance) P-C4' energy: -91.122
flat angles C4'-P-C4' energy: -105.170
flat angles P-C4'-P energy: -67.950
tors. eta vs tors. theta energy: -130.045
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1566.040733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.040733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.334701 (E_RNA)
where:
Base-Base interactions energy: -1073.285
where: short stacking energy: -470.818
Base-Backbone interact. energy: 1.084
local terms energy: -495.133362
where:
bonds (distance) C4'-P energy: -89.501
bonds (distance) P-C4' energy: -97.073
flat angles C4'-P-C4' energy: -100.237
flat angles P-C4'-P energy: -71.909
tors. eta vs tors. theta energy: -136.413
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1522.889661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.889661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.979473 (E_RNA)
where:
Base-Base interactions energy: -1072.669
where: short stacking energy: -456.577
Base-Backbone interact. energy: -2.766
local terms energy: -448.544839
where:
bonds (distance) C4'-P energy: -87.492
bonds (distance) P-C4' energy: -80.590
flat angles C4'-P-C4' energy: -94.918
flat angles P-C4'-P energy: -59.019
tors. eta vs tors. theta energy: -126.526
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1500.056843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.843228 (E_RNA)
where:
Base-Base interactions energy: -1048.921
where: short stacking energy: -460.706
Base-Backbone interact. energy: -2.079
local terms energy: -450.842720
where:
bonds (distance) C4'-P energy: -73.792
bonds (distance) P-C4' energy: -80.223
flat angles C4'-P-C4' energy: -97.902
flat angles P-C4'-P energy: -63.444
tors. eta vs tors. theta energy: -135.483
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1414.193517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.193517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.133141 (E_RNA)
where:
Base-Base interactions energy: -976.905
where: short stacking energy: -417.805
Base-Backbone interact. energy: -1.871
local terms energy: -437.357681
where:
bonds (distance) C4'-P energy: -68.872
bonds (distance) P-C4' energy: -74.199
flat angles C4'-P-C4' energy: -96.243
flat angles P-C4'-P energy: -68.754
tors. eta vs tors. theta energy: -129.289
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1371.341746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.341746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.040488 (E_RNA)
where:
Base-Base interactions energy: -958.241
where: short stacking energy: -402.267
Base-Backbone interact. energy: 6.037
local terms energy: -420.836253
where:
bonds (distance) C4'-P energy: -73.982
bonds (distance) P-C4' energy: -80.394
flat angles C4'-P-C4' energy: -94.256
flat angles P-C4'-P energy: -71.390
tors. eta vs tors. theta energy: -100.814
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -1314.252006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.252006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.213440 (E_RNA)
where:
Base-Base interactions energy: -942.309
where: short stacking energy: -383.615
Base-Backbone interact. energy: 2.559
local terms energy: -376.463532
where:
bonds (distance) C4'-P energy: -63.603
bonds (distance) P-C4' energy: -72.773
flat angles C4'-P-C4' energy: -95.427
flat angles P-C4'-P energy: -44.115
tors. eta vs tors. theta energy: -100.545
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -1295.672873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.672873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.541358 (E_RNA)
where:
Base-Base interactions energy: -897.294
where: short stacking energy: -355.831
Base-Backbone interact. energy: 4.149
local terms energy: -405.396389
where:
bonds (distance) C4'-P energy: -80.210
bonds (distance) P-C4' energy: -81.561
flat angles C4'-P-C4' energy: -76.917
flat angles P-C4'-P energy: -65.303
tors. eta vs tors. theta energy: -101.405
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -1213.589506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.589506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.075708 (E_RNA)
where:
Base-Base interactions energy: -873.903
where: short stacking energy: -360.119
Base-Backbone interact. energy: 0.359
local terms energy: -342.531899
where:
bonds (distance) C4'-P energy: -64.008
bonds (distance) P-C4' energy: -54.644
flat angles C4'-P-C4' energy: -87.122
flat angles P-C4'-P energy: -38.847
tors. eta vs tors. theta energy: -97.910
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1704.013019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.013019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.450597 (E_RNA)
where:
Base-Base interactions energy: -1182.999
where: short stacking energy: -508.044
Base-Backbone interact. energy: -2.996
local terms energy: -519.455608
where:
bonds (distance) C4'-P energy: -91.001
bonds (distance) P-C4' energy: -96.761
flat angles C4'-P-C4' energy: -110.121
flat angles P-C4'-P energy: -79.307
tors. eta vs tors. theta energy: -142.264
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1634.214587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.214587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.374236 (E_RNA)
where:
Base-Base interactions energy: -1151.480
where: short stacking energy: -509.051
Base-Backbone interact. energy: -2.998
local terms energy: -481.895872
where:
bonds (distance) C4'-P energy: -94.727
bonds (distance) P-C4' energy: -82.611
flat angles C4'-P-C4' energy: -100.440
flat angles P-C4'-P energy: -66.470
tors. eta vs tors. theta energy: -137.649
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1590.103439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.782602 (E_RNA)
where:
Base-Base interactions energy: -1098.934
where: short stacking energy: -466.907
Base-Backbone interact. energy: -0.916
local terms energy: -491.932251
where:
bonds (distance) C4'-P energy: -76.675
bonds (distance) P-C4' energy: -101.892
flat angles C4'-P-C4' energy: -101.411
flat angles P-C4'-P energy: -67.387
tors. eta vs tors. theta energy: -144.567
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1486.815734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.343665 (E_RNA)
where:
Base-Base interactions energy: -1025.999
where: short stacking energy: -462.159
Base-Backbone interact. energy: -2.437
local terms energy: -459.907703
where:
bonds (distance) C4'-P energy: -90.022
bonds (distance) P-C4' energy: -96.264
flat angles C4'-P-C4' energy: -95.642
flat angles P-C4'-P energy: -59.707
tors. eta vs tors. theta energy: -118.273
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1511.757357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.757357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.871530 (E_RNA)
where:
Base-Base interactions energy: -1062.831
where: short stacking energy: -462.718
Base-Backbone interact. energy: -0.479
local terms energy: -450.561004
where:
bonds (distance) C4'-P energy: -78.785
bonds (distance) P-C4' energy: -76.720
flat angles C4'-P-C4' energy: -98.185
flat angles P-C4'-P energy: -62.951
tors. eta vs tors. theta energy: -133.920
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1404.944865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.944865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.378165 (E_RNA)
where:
Base-Base interactions energy: -972.595
where: short stacking energy: -423.289
Base-Backbone interact. energy: -2.776
local terms energy: -433.007251
where:
bonds (distance) C4'-P energy: -66.788
bonds (distance) P-C4' energy: -85.495
flat angles C4'-P-C4' energy: -96.925
flat angles P-C4'-P energy: -59.482
tors. eta vs tors. theta energy: -124.317
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1346.133910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.171513 (E_RNA)
where:
Base-Base interactions energy: -944.640
where: short stacking energy: -400.752
Base-Backbone interact. energy: -1.505
local terms energy: -402.026733
where:
bonds (distance) C4'-P energy: -70.569
bonds (distance) P-C4' energy: -78.158
flat angles C4'-P-C4' energy: -86.223
flat angles P-C4'-P energy: -51.422
tors. eta vs tors. theta energy: -115.654
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -1256.279371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.279371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.431228 (E_RNA)
where:
Base-Base interactions energy: -894.145
where: short stacking energy: -368.748
Base-Backbone interact. energy: -1.308
local terms energy: -366.978131
where:
bonds (distance) C4'-P energy: -69.770
bonds (distance) P-C4' energy: -66.753
flat angles C4'-P-C4' energy: -82.693
flat angles P-C4'-P energy: -54.139
tors. eta vs tors. theta energy: -93.623
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -1257.463082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.463082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.869190 (E_RNA)
where:
Base-Base interactions energy: -888.896
where: short stacking energy: -350.785
Base-Backbone interact. energy: 0.514
local terms energy: -371.487900
where:
bonds (distance) C4'-P energy: -87.486
bonds (distance) P-C4' energy: -57.391
flat angles C4'-P-C4' energy: -94.189
flat angles P-C4'-P energy: -44.835
tors. eta vs tors. theta energy: -87.587
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -1287.167002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.167002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.475359 (E_RNA)
where:
Base-Base interactions energy: -905.891
where: short stacking energy: -375.347
Base-Backbone interact. energy: 0.198
local terms energy: -383.782341
where:
bonds (distance) C4'-P energy: -72.902
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -92.695
flat angles P-C4'-P energy: -55.146
tors. eta vs tors. theta energy: -97.578
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1677.850176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.850176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.187387 (E_RNA)
where:
Base-Base interactions energy: -1189.369
where: short stacking energy: -483.696
Base-Backbone interact. energy: -2.545
local terms energy: -488.274166
where:
bonds (distance) C4'-P energy: -77.214
bonds (distance) P-C4' energy: -96.987
flat angles C4'-P-C4' energy: -109.341
flat angles P-C4'-P energy: -64.235
tors. eta vs tors. theta energy: -140.498
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1645.397999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.397999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.486641 (E_RNA)
where:
Base-Base interactions energy: -1158.903
where: short stacking energy: -493.424
Base-Backbone interact. energy: -3.162
local terms energy: -485.422243
where:
bonds (distance) C4'-P energy: -81.362
bonds (distance) P-C4' energy: -92.310
flat angles C4'-P-C4' energy: -107.556
flat angles P-C4'-P energy: -60.323
tors. eta vs tors. theta energy: -143.871
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1579.210788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.210788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.433060 (E_RNA)
where:
Base-Base interactions energy: -1093.276
where: short stacking energy: -477.862
Base-Backbone interact. energy: -4.153
local terms energy: -484.004562
where:
bonds (distance) C4'-P energy: -85.833
bonds (distance) P-C4' energy: -91.681
flat angles C4'-P-C4' energy: -103.717
flat angles P-C4'-P energy: -66.590
tors. eta vs tors. theta energy: -136.184
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1502.268438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.268438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.567095 (E_RNA)
where:
Base-Base interactions energy: -1047.388
where: short stacking energy: -434.572
Base-Backbone interact. energy: -1.413
local terms energy: -455.765817
where:
bonds (distance) C4'-P energy: -88.612
bonds (distance) P-C4' energy: -90.892
flat angles C4'-P-C4' energy: -95.808
flat angles P-C4'-P energy: -64.688
tors. eta vs tors. theta energy: -115.766
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1477.710103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.710103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.088635 (E_RNA)
where:
Base-Base interactions energy: -1042.289
where: short stacking energy: -454.861
Base-Backbone interact. energy: 0.586
local terms energy: -438.385702
where:
bonds (distance) C4'-P energy: -80.305
bonds (distance) P-C4' energy: -72.092
flat angles C4'-P-C4' energy: -92.056
flat angles P-C4'-P energy: -53.751
tors. eta vs tors. theta energy: -140.182
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1418.765656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.765656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.478628 (E_RNA)
where:
Base-Base interactions energy: -985.399
where: short stacking energy: -438.676
Base-Backbone interact. energy: -0.640
local terms energy: -437.439990
where:
bonds (distance) C4'-P energy: -77.855
bonds (distance) P-C4' energy: -76.349
flat angles C4'-P-C4' energy: -95.017
flat angles P-C4'-P energy: -63.144
tors. eta vs tors. theta energy: -125.074
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -1403.035278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.035278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.237400 (E_RNA)
where:
Base-Base interactions energy: -1000.809
where: short stacking energy: -439.135
Base-Backbone interact. energy: -0.570
local terms energy: -405.858694
where:
bonds (distance) C4'-P energy: -74.704
bonds (distance) P-C4' energy: -71.966
flat angles C4'-P-C4' energy: -93.670
flat angles P-C4'-P energy: -46.654
tors. eta vs tors. theta energy: -118.865
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -1340.456209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.456209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.109020 (E_RNA)
where:
Base-Base interactions energy: -931.363
where: short stacking energy: -377.372
Base-Backbone interact. energy: 1.963
local terms energy: -411.708673
where:
bonds (distance) C4'-P energy: -66.575
bonds (distance) P-C4' energy: -76.531
flat angles C4'-P-C4' energy: -99.370
flat angles P-C4'-P energy: -64.772
tors. eta vs tors. theta energy: -104.460
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -1253.467662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.467662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.688355 (E_RNA)
where:
Base-Base interactions energy: -859.306
where: short stacking energy: -346.252
Base-Backbone interact. energy: -2.677
local terms energy: -396.705890
where:
bonds (distance) C4'-P energy: -80.536
bonds (distance) P-C4' energy: -79.909
flat angles C4'-P-C4' energy: -83.515
flat angles P-C4'-P energy: -64.514
tors. eta vs tors. theta energy: -88.232
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -1280.868389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.868389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.094100 (E_RNA)
where:
Base-Base interactions energy: -898.212
where: short stacking energy: -386.059
Base-Backbone interact. energy: -1.674
local terms energy: -386.208528
where:
bonds (distance) C4'-P energy: -68.551
bonds (distance) P-C4' energy: -89.018
flat angles C4'-P-C4' energy: -76.512
flat angles P-C4'-P energy: -37.979
tors. eta vs tors. theta energy: -114.148
Dist. restrs. and SS energy: 5.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1676.784743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.784743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.719936 (E_RNA)
where:
Base-Base interactions energy: -1176.702
where: short stacking energy: -505.878
Base-Backbone interact. energy: -2.089
local terms energy: -498.929059
where:
bonds (distance) C4'-P energy: -80.644
bonds (distance) P-C4' energy: -99.678
flat angles C4'-P-C4' energy: -107.062
flat angles P-C4'-P energy: -65.019
tors. eta vs tors. theta energy: -146.526
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1659.592525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.376885 (E_RNA)
where:
Base-Base interactions energy: -1168.270
where: short stacking energy: -487.865
Base-Backbone interact. energy: -2.664
local terms energy: -490.442347
where:
bonds (distance) C4'-P energy: -87.456
bonds (distance) P-C4' energy: -94.745
flat angles C4'-P-C4' energy: -107.356
flat angles P-C4'-P energy: -58.796
tors. eta vs tors. theta energy: -142.088
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1592.122743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.122743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.367228 (E_RNA)
where:
Base-Base interactions energy: -1111.499
where: short stacking energy: -500.318
Base-Backbone interact. energy: -0.764
local terms energy: -481.104437
where:
bonds (distance) C4'-P energy: -76.268
bonds (distance) P-C4' energy: -88.581
flat angles C4'-P-C4' energy: -104.909
flat angles P-C4'-P energy: -66.591
tors. eta vs tors. theta energy: -144.754
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1533.208448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.208448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.269066 (E_RNA)
where:
Base-Base interactions energy: -1083.320
where: short stacking energy: -452.226
Base-Backbone interact. energy: -0.221
local terms energy: -451.728073
where:
bonds (distance) C4'-P energy: -87.954
bonds (distance) P-C4' energy: -92.484
flat angles C4'-P-C4' energy: -88.641
flat angles P-C4'-P energy: -69.150
tors. eta vs tors. theta energy: -113.498
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1441.040653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.040653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.071340 (E_RNA)
where:
Base-Base interactions energy: -994.852
where: short stacking energy: -427.163
Base-Backbone interact. energy: -2.601
local terms energy: -444.617969
where:
bonds (distance) C4'-P energy: -81.727
bonds (distance) P-C4' energy: -89.308
flat angles C4'-P-C4' energy: -94.320
flat angles P-C4'-P energy: -58.129
tors. eta vs tors. theta energy: -121.134
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1444.977067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.977067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.730924 (E_RNA)
where:
Base-Base interactions energy: -1028.589
where: short stacking energy: -426.001
Base-Backbone interact. energy: -1.117
local terms energy: -417.024248
where:
bonds (distance) C4'-P energy: -79.826
bonds (distance) P-C4' energy: -75.403
flat angles C4'-P-C4' energy: -95.929
flat angles P-C4'-P energy: -42.214
tors. eta vs tors. theta energy: -123.651
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -1376.227035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.135781 (E_RNA)
where:
Base-Base interactions energy: -974.947
where: short stacking energy: -421.988
Base-Backbone interact. energy: -1.109
local terms energy: -403.079581
where:
bonds (distance) C4'-P energy: -75.269
bonds (distance) P-C4' energy: -65.261
flat angles C4'-P-C4' energy: -88.594
flat angles P-C4'-P energy: -55.379
tors. eta vs tors. theta energy: -118.575
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -1368.742045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.674580 (E_RNA)
where:
Base-Base interactions energy: -965.489
where: short stacking energy: -400.306
Base-Backbone interact. energy: 2.214
local terms energy: -408.398737
where:
bonds (distance) C4'-P energy: -65.088
bonds (distance) P-C4' energy: -85.779
flat angles C4'-P-C4' energy: -92.482
flat angles P-C4'-P energy: -50.992
tors. eta vs tors. theta energy: -114.059
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -1291.646418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.646418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.725043 (E_RNA)
where:
Base-Base interactions energy: -910.698
where: short stacking energy: -394.217
Base-Backbone interact. energy: -0.313
local terms energy: -383.713136
where:
bonds (distance) C4'-P energy: -77.713
bonds (distance) P-C4' energy: -76.187
flat angles C4'-P-C4' energy: -63.282
flat angles P-C4'-P energy: -62.448
tors. eta vs tors. theta energy: -104.084
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -1225.532045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.532045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.275472 (E_RNA)
where:
Base-Base interactions energy: -858.040
where: short stacking energy: -375.443
Base-Backbone interact. energy: -1.324
local terms energy: -370.911089
where:
bonds (distance) C4'-P energy: -79.561
bonds (distance) P-C4' energy: -56.929
flat angles C4'-P-C4' energy: -81.383
flat angles P-C4'-P energy: -45.353
tors. eta vs tors. theta energy: -107.684
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1667.935039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.935039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.337189 (E_RNA)
where:
Base-Base interactions energy: -1157.074
where: short stacking energy: -498.799
Base-Backbone interact. energy: -1.307
local terms energy: -510.956757
where:
bonds (distance) C4'-P energy: -95.513
bonds (distance) P-C4' energy: -86.068
flat angles C4'-P-C4' energy: -107.159
flat angles P-C4'-P energy: -75.413
tors. eta vs tors. theta energy: -146.803
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1638.483375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.483375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.362667 (E_RNA)
where:
Base-Base interactions energy: -1147.087
where: short stacking energy: -475.536
Base-Backbone interact. energy: -1.508
local terms energy: -491.767635
where:
bonds (distance) C4'-P energy: -89.358
bonds (distance) P-C4' energy: -89.630
flat angles C4'-P-C4' energy: -107.446
flat angles P-C4'-P energy: -64.227
tors. eta vs tors. theta energy: -141.106
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1579.284448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.284448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.937073 (E_RNA)
where:
Base-Base interactions energy: -1084.297
where: short stacking energy: -456.318
Base-Backbone interact. energy: -1.135
local terms energy: -495.504454
where:
bonds (distance) C4'-P energy: -91.789
bonds (distance) P-C4' energy: -97.764
flat angles C4'-P-C4' energy: -102.557
flat angles P-C4'-P energy: -61.439
tors. eta vs tors. theta energy: -141.956
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1503.793039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.793039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.111018 (E_RNA)
where:
Base-Base interactions energy: -1046.109
where: short stacking energy: -447.059
Base-Backbone interact. energy: -2.357
local terms energy: -456.644842
where:
bonds (distance) C4'-P energy: -82.216
bonds (distance) P-C4' energy: -86.237
flat angles C4'-P-C4' energy: -98.167
flat angles P-C4'-P energy: -65.490
tors. eta vs tors. theta energy: -124.534
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1429.148177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.148177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.095234 (E_RNA)
where:
Base-Base interactions energy: -988.828
where: short stacking energy: -417.691
Base-Backbone interact. energy: -1.392
local terms energy: -440.875300
where:
bonds (distance) C4'-P energy: -82.500
bonds (distance) P-C4' energy: -90.479
flat angles C4'-P-C4' energy: -94.497
flat angles P-C4'-P energy: -59.461
tors. eta vs tors. theta energy: -113.938
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1453.181402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.181402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.685132 (E_RNA)
where:
Base-Base interactions energy: -1006.075
where: short stacking energy: -439.596
Base-Backbone interact. energy: -2.074
local terms energy: -446.535448
where:
bonds (distance) C4'-P energy: -82.487
bonds (distance) P-C4' energy: -91.508
flat angles C4'-P-C4' energy: -86.983
flat angles P-C4'-P energy: -60.741
tors. eta vs tors. theta energy: -124.817
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1384.665032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.665032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.409992 (E_RNA)
where:
Base-Base interactions energy: -964.371
where: short stacking energy: -422.117
Base-Backbone interact. energy: -1.651
local terms energy: -421.387745
where:
bonds (distance) C4'-P energy: -66.939
bonds (distance) P-C4' energy: -86.830
flat angles C4'-P-C4' energy: -105.887
flat angles P-C4'-P energy: -46.250
tors. eta vs tors. theta energy: -115.482
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -1318.052470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.052470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.120549 (E_RNA)
where:
Base-Base interactions energy: -929.841
where: short stacking energy: -398.601
Base-Backbone interact. energy: -1.757
local terms energy: -387.521930
where:
bonds (distance) C4'-P energy: -62.737
bonds (distance) P-C4' energy: -79.486
flat angles C4'-P-C4' energy: -89.815
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -105.175
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -1328.005224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.005224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.223349 (E_RNA)
where:
Base-Base interactions energy: -928.296
where: short stacking energy: -393.301
Base-Backbone interact. energy: -2.659
local terms energy: -400.268084
where:
bonds (distance) C4'-P energy: -76.551
bonds (distance) P-C4' energy: -74.805
flat angles C4'-P-C4' energy: -86.618
flat angles P-C4'-P energy: -54.960
tors. eta vs tors. theta energy: -107.334
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -1253.481725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.481725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.196694 (E_RNA)
where:
Base-Base interactions energy: -890.863
where: short stacking energy: -384.651
Base-Backbone interact. energy: 0.868
local terms energy: -367.201608
where:
bonds (distance) C4'-P energy: -71.344
bonds (distance) P-C4' energy: -77.999
flat angles C4'-P-C4' energy: -79.193
flat angles P-C4'-P energy: -40.686
tors. eta vs tors. theta energy: -97.978
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1674.222869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.222869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.705373 (E_RNA)
where:
Base-Base interactions energy: -1168.979
where: short stacking energy: -516.131
Base-Backbone interact. energy: -1.095
local terms energy: -505.631070
where:
bonds (distance) C4'-P energy: -86.175
bonds (distance) P-C4' energy: -97.250
flat angles C4'-P-C4' energy: -106.382
flat angles P-C4'-P energy: -68.692
tors. eta vs tors. theta energy: -147.133
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1651.648700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.648700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.540022 (E_RNA)
where:
Base-Base interactions energy: -1164.451
where: short stacking energy: -484.200
Base-Backbone interact. energy: -3.971
local terms energy: -485.118372
where:
bonds (distance) C4'-P energy: -82.030
bonds (distance) P-C4' energy: -88.221
flat angles C4'-P-C4' energy: -107.462
flat angles P-C4'-P energy: -65.304
tors. eta vs tors. theta energy: -142.101
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1597.951922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.614566 (E_RNA)
where:
Base-Base interactions energy: -1115.186
where: short stacking energy: -474.436
Base-Backbone interact. energy: -1.497
local terms energy: -482.932094
where:
bonds (distance) C4'-P energy: -94.275
bonds (distance) P-C4' energy: -87.384
flat angles C4'-P-C4' energy: -93.271
flat angles P-C4'-P energy: -62.395
tors. eta vs tors. theta energy: -145.608
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1500.018711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.018711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.738245 (E_RNA)
where:
Base-Base interactions energy: -1039.201
where: short stacking energy: -426.428
Base-Backbone interact. energy: -2.091
local terms energy: -460.446711
where:
bonds (distance) C4'-P energy: -88.776
bonds (distance) P-C4' energy: -91.317
flat angles C4'-P-C4' energy: -95.260
flat angles P-C4'-P energy: -63.430
tors. eta vs tors. theta energy: -121.664
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1458.510945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.510945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.972290 (E_RNA)
where:
Base-Base interactions energy: -1015.440
where: short stacking energy: -421.455
Base-Backbone interact. energy: -1.113
local terms energy: -445.419061
where:
bonds (distance) C4'-P energy: -86.110
bonds (distance) P-C4' energy: -79.901
flat angles C4'-P-C4' energy: -90.141
flat angles P-C4'-P energy: -62.586
tors. eta vs tors. theta energy: -126.681
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1419.686794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.103130 (E_RNA)
where:
Base-Base interactions energy: -984.728
where: short stacking energy: -410.721
Base-Backbone interact. energy: -2.579
local terms energy: -434.795742
where:
bonds (distance) C4'-P energy: -85.717
bonds (distance) P-C4' energy: -80.716
flat angles C4'-P-C4' energy: -96.570
flat angles P-C4'-P energy: -55.097
tors. eta vs tors. theta energy: -116.697
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1393.361513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.361513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.524136 (E_RNA)
where:
Base-Base interactions energy: -981.245
where: short stacking energy: -409.652
Base-Backbone interact. energy: -4.755
local terms energy: -409.524707
where:
bonds (distance) C4'-P energy: -78.821
bonds (distance) P-C4' energy: -72.406
flat angles C4'-P-C4' energy: -87.885
flat angles P-C4'-P energy: -59.877
tors. eta vs tors. theta energy: -110.536
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -1323.732769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.732769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.293325 (E_RNA)
where:
Base-Base interactions energy: -917.406
where: short stacking energy: -402.758
Base-Backbone interact. energy: -1.000
local terms energy: -411.887611
where:
bonds (distance) C4'-P energy: -80.788
bonds (distance) P-C4' energy: -78.820
flat angles C4'-P-C4' energy: -88.033
flat angles P-C4'-P energy: -52.589
tors. eta vs tors. theta energy: -111.657
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -1278.025571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.025571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.788213 (E_RNA)
where:
Base-Base interactions energy: -872.464
where: short stacking energy: -370.591
Base-Backbone interact. energy: -1.067
local terms energy: -409.256681
where:
bonds (distance) C4'-P energy: -82.891
bonds (distance) P-C4' energy: -90.043
flat angles C4'-P-C4' energy: -85.126
flat angles P-C4'-P energy: -55.212
tors. eta vs tors. theta energy: -95.984
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -1248.570244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.570244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.914910 (E_RNA)
where:
Base-Base interactions energy: -846.840
where: short stacking energy: -354.037
Base-Backbone interact. energy: -0.592
local terms energy: -405.483133
where:
bonds (distance) C4'-P energy: -69.529
bonds (distance) P-C4' energy: -84.573
flat angles C4'-P-C4' energy: -83.152
flat angles P-C4'-P energy: -64.108
tors. eta vs tors. theta energy: -104.121
Dist. restrs. and SS energy: 4.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1667.741667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.741667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.966255 (E_RNA)
where:
Base-Base interactions energy: -1168.347
where: short stacking energy: -490.535
Base-Backbone interact. energy: -2.340
local terms energy: -498.279763
where:
bonds (distance) C4'-P energy: -87.004
bonds (distance) P-C4' energy: -101.271
flat angles C4'-P-C4' energy: -97.980
flat angles P-C4'-P energy: -71.576
tors. eta vs tors. theta energy: -140.449
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1671.561265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.561265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.789469 (E_RNA)
where:
Base-Base interactions energy: -1177.126
where: short stacking energy: -505.711
Base-Backbone interact. energy: -1.428
local terms energy: -495.235928
where:
bonds (distance) C4'-P energy: -93.862
bonds (distance) P-C4' energy: -84.932
flat angles C4'-P-C4' energy: -103.851
flat angles P-C4'-P energy: -78.921
tors. eta vs tors. theta energy: -133.669
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1593.155558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.155558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.739142 (E_RNA)
where:
Base-Base interactions energy: -1115.582
where: short stacking energy: -495.765
Base-Backbone interact. energy: -1.960
local terms energy: -477.197396
where:
bonds (distance) C4'-P energy: -91.878
bonds (distance) P-C4' energy: -98.419
flat angles C4'-P-C4' energy: -96.922
flat angles P-C4'-P energy: -51.321
tors. eta vs tors. theta energy: -138.658
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1507.647213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.647213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.396497 (E_RNA)
where:
Base-Base interactions energy: -1066.349
where: short stacking energy: -456.861
Base-Backbone interact. energy: 0.096
local terms energy: -443.143037
where:
bonds (distance) C4'-P energy: -82.562
bonds (distance) P-C4' energy: -81.373
flat angles C4'-P-C4' energy: -92.737
flat angles P-C4'-P energy: -58.321
tors. eta vs tors. theta energy: -128.150
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1490.005944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.005944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.827307 (E_RNA)
where:
Base-Base interactions energy: -1030.146
where: short stacking energy: -428.691
Base-Backbone interact. energy: 2.707
local terms energy: -464.388148
where:
bonds (distance) C4'-P energy: -96.803
bonds (distance) P-C4' energy: -86.560
flat angles C4'-P-C4' energy: -88.023
flat angles P-C4'-P energy: -69.765
tors. eta vs tors. theta energy: -123.237
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1406.041873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.041873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.045884 (E_RNA)
where:
Base-Base interactions energy: -992.153
where: short stacking energy: -427.905
Base-Backbone interact. energy: -1.873
local terms energy: -414.020185
where:
bonds (distance) C4'-P energy: -77.138
bonds (distance) P-C4' energy: -80.866
flat angles C4'-P-C4' energy: -84.272
flat angles P-C4'-P energy: -54.688
tors. eta vs tors. theta energy: -117.057
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -1395.767252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.767252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.327005 (E_RNA)
where:
Base-Base interactions energy: -996.653
where: short stacking energy: -431.741
Base-Backbone interact. energy: -2.831
local terms energy: -398.843203
where:
bonds (distance) C4'-P energy: -78.967
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -84.686
flat angles P-C4'-P energy: -50.843
tors. eta vs tors. theta energy: -121.542
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -1308.621693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.621693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.576198 (E_RNA)
where:
Base-Base interactions energy: -926.672
where: short stacking energy: -379.628
Base-Backbone interact. energy: -0.730
local terms energy: -385.174033
where:
bonds (distance) C4'-P energy: -78.620
bonds (distance) P-C4' energy: -68.552
flat angles C4'-P-C4' energy: -77.164
flat angles P-C4'-P energy: -59.252
tors. eta vs tors. theta energy: -101.586
Dist. restrs. and SS energy: 3.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -1291.559964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.559964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.094650 (E_RNA)
where:
Base-Base interactions energy: -892.621
where: short stacking energy: -362.837
Base-Backbone interact. energy: -1.510
local terms energy: -399.963908
where:
bonds (distance) C4'-P energy: -75.176
bonds (distance) P-C4' energy: -75.044
flat angles C4'-P-C4' energy: -94.412
flat angles P-C4'-P energy: -54.328
tors. eta vs tors. theta energy: -101.004
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -1261.855012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.855012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.256641 (E_RNA)
where:
Base-Base interactions energy: -893.685
where: short stacking energy: -364.357
Base-Backbone interact. energy: 1.811
local terms energy: -371.383514
where:
bonds (distance) C4'-P energy: -66.821
bonds (distance) P-C4' energy: -52.031
flat angles C4'-P-C4' energy: -87.431
flat angles P-C4'-P energy: -59.475
tors. eta vs tors. theta energy: -105.624
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1677.896038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.896038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.934739 (E_RNA)
where:
Base-Base interactions energy: -1174.036
where: short stacking energy: -502.925
Base-Backbone interact. energy: -1.156
local terms energy: -504.742725
where:
bonds (distance) C4'-P energy: -94.305
bonds (distance) P-C4' energy: -90.655
flat angles C4'-P-C4' energy: -112.533
flat angles P-C4'-P energy: -68.479
tors. eta vs tors. theta energy: -138.771
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1652.793656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.793656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.594426 (E_RNA)
where:
Base-Base interactions energy: -1173.138
where: short stacking energy: -474.607
Base-Backbone interact. energy: -0.622
local terms energy: -481.834893
where:
bonds (distance) C4'-P energy: -91.965
bonds (distance) P-C4' energy: -75.578
flat angles C4'-P-C4' energy: -104.004
flat angles P-C4'-P energy: -73.859
tors. eta vs tors. theta energy: -136.430
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1589.657396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.657396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.550296 (E_RNA)
where:
Base-Base interactions energy: -1121.063
where: short stacking energy: -464.047
Base-Backbone interact. energy: -0.596
local terms energy: -469.891111
where:
bonds (distance) C4'-P energy: -86.482
bonds (distance) P-C4' energy: -83.150
flat angles C4'-P-C4' energy: -101.240
flat angles P-C4'-P energy: -63.370
tors. eta vs tors. theta energy: -135.649
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1519.354353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.354353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.064984 (E_RNA)
where:
Base-Base interactions energy: -1064.171
where: short stacking energy: -465.759
Base-Backbone interact. energy: 0.898
local terms energy: -457.792224
where:
bonds (distance) C4'-P energy: -78.128
bonds (distance) P-C4' energy: -89.588
flat angles C4'-P-C4' energy: -98.373
flat angles P-C4'-P energy: -65.504
tors. eta vs tors. theta energy: -126.200
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1458.506904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.506904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.663294 (E_RNA)
where:
Base-Base interactions energy: -1014.228
where: short stacking energy: -439.415
Base-Backbone interact. energy: -1.258
local terms energy: -444.177675
where:
bonds (distance) C4'-P energy: -84.448
bonds (distance) P-C4' energy: -90.067
flat angles C4'-P-C4' energy: -94.157
flat angles P-C4'-P energy: -56.527
tors. eta vs tors. theta energy: -118.978
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1431.733862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.733862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.776077 (E_RNA)
where:
Base-Base interactions energy: -991.929
where: short stacking energy: -442.064
Base-Backbone interact. energy: 0.991
local terms energy: -443.838485
where:
bonds (distance) C4'-P energy: -81.612
bonds (distance) P-C4' energy: -85.237
flat angles C4'-P-C4' energy: -97.481
flat angles P-C4'-P energy: -55.941
tors. eta vs tors. theta energy: -123.568
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -1396.518209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.518209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.529829 (E_RNA)
where:
Base-Base interactions energy: -995.775
where: short stacking energy: -427.558
Base-Backbone interact. energy: -0.689
local terms energy: -402.066061
where:
bonds (distance) C4'-P energy: -82.587
bonds (distance) P-C4' energy: -62.816
flat angles C4'-P-C4' energy: -89.441
flat angles P-C4'-P energy: -62.121
tors. eta vs tors. theta energy: -105.101
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -1345.621342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.621342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.987688 (E_RNA)
where:
Base-Base interactions energy: -930.116
where: short stacking energy: -403.885
Base-Backbone interact. energy: -1.985
local terms energy: -415.886836
where:
bonds (distance) C4'-P energy: -78.122
bonds (distance) P-C4' energy: -72.626
flat angles C4'-P-C4' energy: -88.087
flat angles P-C4'-P energy: -57.702
tors. eta vs tors. theta energy: -119.350
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -1289.899492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.736807 (E_RNA)
where:
Base-Base interactions energy: -913.577
where: short stacking energy: -383.097
Base-Backbone interact. energy: 3.337
local terms energy: -383.496884
where:
bonds (distance) C4'-P energy: -64.138
bonds (distance) P-C4' energy: -81.088
flat angles C4'-P-C4' energy: -79.768
flat angles P-C4'-P energy: -61.668
tors. eta vs tors. theta energy: -96.835
Dist. restrs. and SS energy: 3.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -1246.121293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.121293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.870719 (E_RNA)
where:
Base-Base interactions energy: -895.049
where: short stacking energy: -365.421
Base-Backbone interact. energy: 4.946
local terms energy: -361.767571
where:
bonds (distance) C4'-P energy: -58.121
bonds (distance) P-C4' energy: -70.240
flat angles C4'-P-C4' energy: -67.773
flat angles P-C4'-P energy: -66.412
tors. eta vs tors. theta energy: -99.221
Dist. restrs. and SS energy: 5.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1676.779344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.779344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.427128 (E_RNA)
where:
Base-Base interactions energy: -1169.836
where: short stacking energy: -497.494
Base-Backbone interact. energy: 2.015
local terms energy: -510.606439
where:
bonds (distance) C4'-P energy: -85.864
bonds (distance) P-C4' energy: -95.727
flat angles C4'-P-C4' energy: -115.053
flat angles P-C4'-P energy: -75.407
tors. eta vs tors. theta energy: -138.556
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1641.844689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.844689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.397906 (E_RNA)
where:
Base-Base interactions energy: -1163.990
where: short stacking energy: -485.089
Base-Backbone interact. energy: -1.022
local terms energy: -478.385942
where:
bonds (distance) C4'-P energy: -79.524
bonds (distance) P-C4' energy: -92.828
flat angles C4'-P-C4' energy: -91.501
flat angles P-C4'-P energy: -70.941
tors. eta vs tors. theta energy: -143.592
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1578.283903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.283903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.986703 (E_RNA)
where:
Base-Base interactions energy: -1084.795
where: short stacking energy: -454.315
Base-Backbone interact. energy: -1.572
local terms energy: -493.619210
where:
bonds (distance) C4'-P energy: -85.389
bonds (distance) P-C4' energy: -91.873
flat angles C4'-P-C4' energy: -111.744
flat angles P-C4'-P energy: -63.587
tors. eta vs tors. theta energy: -141.027
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1514.047090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.047090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.523409 (E_RNA)
where:
Base-Base interactions energy: -1028.270
where: short stacking energy: -454.317
Base-Backbone interact. energy: -0.920
local terms energy: -486.333822
where:
bonds (distance) C4'-P energy: -90.780
bonds (distance) P-C4' energy: -98.449
flat angles C4'-P-C4' energy: -104.652
flat angles P-C4'-P energy: -64.905
tors. eta vs tors. theta energy: -127.548
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1472.874881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.874881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.678245 (E_RNA)
where:
Base-Base interactions energy: -1033.163
where: short stacking energy: -423.883
Base-Backbone interact. energy: -2.161
local terms energy: -438.354774
where:
bonds (distance) C4'-P energy: -85.132
bonds (distance) P-C4' energy: -90.750
flat angles C4'-P-C4' energy: -80.878
flat angles P-C4'-P energy: -58.869
tors. eta vs tors. theta energy: -122.725
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1403.180616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.180616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.646700 (E_RNA)
where:
Base-Base interactions energy: -989.961
where: short stacking energy: -425.772
Base-Backbone interact. energy: 3.607
local terms energy: -419.292466
where:
bonds (distance) C4'-P energy: -73.172
bonds (distance) P-C4' energy: -82.598
flat angles C4'-P-C4' energy: -94.239
flat angles P-C4'-P energy: -65.494
tors. eta vs tors. theta energy: -103.789
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -1395.151731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.151731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.015415 (E_RNA)
where:
Base-Base interactions energy: -976.103
where: short stacking energy: -392.798
Base-Backbone interact. energy: -1.082
local terms energy: -420.830323
where:
bonds (distance) C4'-P energy: -99.862
bonds (distance) P-C4' energy: -74.558
flat angles C4'-P-C4' energy: -85.082
flat angles P-C4'-P energy: -53.240
tors. eta vs tors. theta energy: -108.088
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -1348.315845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.315845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.562870 (E_RNA)
where:
Base-Base interactions energy: -965.232
where: short stacking energy: -398.770
Base-Backbone interact. energy: -1.690
local terms energy: -383.640760
where:
bonds (distance) C4'-P energy: -59.433
bonds (distance) P-C4' energy: -68.555
flat angles C4'-P-C4' energy: -90.580
flat angles P-C4'-P energy: -47.377
tors. eta vs tors. theta energy: -117.696
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -1256.566409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.566409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.425757 (E_RNA)
where:
Base-Base interactions energy: -899.676
where: short stacking energy: -373.091
Base-Backbone interact. energy: -0.057
local terms energy: -364.693029
where:
bonds (distance) C4'-P energy: -62.096
bonds (distance) P-C4' energy: -72.041
flat angles C4'-P-C4' energy: -84.959
flat angles P-C4'-P energy: -45.746
tors. eta vs tors. theta energy: -99.851
Dist. restrs. and SS energy: 7.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -1215.895202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.895202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.801590 (E_RNA)
where:
Base-Base interactions energy: -862.303
where: short stacking energy: -357.631
Base-Backbone interact. energy: -0.878
local terms energy: -355.620534
where:
bonds (distance) C4'-P energy: -57.701
bonds (distance) P-C4' energy: -76.090
flat angles C4'-P-C4' energy: -86.072
flat angles P-C4'-P energy: -47.053
tors. eta vs tors. theta energy: -88.705
Dist. restrs. and SS energy: 2.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1695.176263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.176263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.662503 (E_RNA)
where:
Base-Base interactions energy: -1187.073
where: short stacking energy: -485.908
Base-Backbone interact. energy: -0.467
local terms energy: -509.122521
where:
bonds (distance) C4'-P energy: -95.224
bonds (distance) P-C4' energy: -92.528
flat angles C4'-P-C4' energy: -101.112
flat angles P-C4'-P energy: -77.889
tors. eta vs tors. theta energy: -142.370
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1662.319734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.319734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.716154 (E_RNA)
where:
Base-Base interactions energy: -1188.941
where: short stacking energy: -505.570
Base-Backbone interact. energy: -0.406
local terms energy: -475.369049
where:
bonds (distance) C4'-P energy: -81.566
bonds (distance) P-C4' energy: -95.690
flat angles C4'-P-C4' energy: -102.334
flat angles P-C4'-P energy: -61.296
tors. eta vs tors. theta energy: -134.484
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1563.589974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.589974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.756842 (E_RNA)
where:
Base-Base interactions energy: -1075.197
where: short stacking energy: -471.239
Base-Backbone interact. energy: -0.698
local terms energy: -489.861638
where:
bonds (distance) C4'-P energy: -88.160
bonds (distance) P-C4' energy: -91.097
flat angles C4'-P-C4' energy: -101.663
flat angles P-C4'-P energy: -74.662
tors. eta vs tors. theta energy: -134.280
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1517.229746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.229746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.493270 (E_RNA)
where:
Base-Base interactions energy: -1056.853
where: short stacking energy: -442.836
Base-Backbone interact. energy: -1.620
local terms energy: -462.019936
where:
bonds (distance) C4'-P energy: -81.438
bonds (distance) P-C4' energy: -87.835
flat angles C4'-P-C4' energy: -92.924
flat angles P-C4'-P energy: -64.520
tors. eta vs tors. theta energy: -135.303
Dist. restrs. and SS energy: 3.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1488.807699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.807699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.639139 (E_RNA)
where:
Base-Base interactions energy: -1058.020
where: short stacking energy: -447.972
Base-Backbone interact. energy: -1.938
local terms energy: -431.681115
where:
bonds (distance) C4'-P energy: -79.327
bonds (distance) P-C4' energy: -86.606
flat angles C4'-P-C4' energy: -90.056
flat angles P-C4'-P energy: -55.151
tors. eta vs tors. theta energy: -120.541
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1413.959195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.959195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.634950 (E_RNA)
where:
Base-Base interactions energy: -1003.906
where: short stacking energy: -430.421
Base-Backbone interact. energy: -2.246
local terms energy: -411.483241
where:
bonds (distance) C4'-P energy: -81.377
bonds (distance) P-C4' energy: -70.676
flat angles C4'-P-C4' energy: -93.944
flat angles P-C4'-P energy: -50.833
tors. eta vs tors. theta energy: -114.654
Dist. restrs. and SS energy: 3.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -1392.067553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.532976 (E_RNA)
where:
Base-Base interactions energy: -978.019
where: short stacking energy: -415.302
Base-Backbone interact. energy: -2.046
local terms energy: -417.467594
where:
bonds (distance) C4'-P energy: -73.452
bonds (distance) P-C4' energy: -76.152
flat angles C4'-P-C4' energy: -89.065
flat angles P-C4'-P energy: -56.657
tors. eta vs tors. theta energy: -122.142
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -1365.656460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.656460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.048847 (E_RNA)
where:
Base-Base interactions energy: -959.439
where: short stacking energy: -401.218
Base-Backbone interact. energy: 1.167
local terms energy: -409.777006
where:
bonds (distance) C4'-P energy: -80.700
bonds (distance) P-C4' energy: -73.066
flat angles C4'-P-C4' energy: -86.528
flat angles P-C4'-P energy: -54.000
tors. eta vs tors. theta energy: -115.482
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -1268.266028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.266028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.291425 (E_RNA)
where:
Base-Base interactions energy: -882.781
where: short stacking energy: -355.025
Base-Backbone interact. energy: -2.297
local terms energy: -387.212879
where:
bonds (distance) C4'-P energy: -69.590
bonds (distance) P-C4' energy: -81.027
flat angles C4'-P-C4' energy: -79.431
flat angles P-C4'-P energy: -55.930
tors. eta vs tors. theta energy: -101.235
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -1223.199414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.199414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.172992 (E_RNA)
where:
Base-Base interactions energy: -858.910
where: short stacking energy: -368.151
Base-Backbone interact. energy: -1.681
local terms energy: -369.582744
where:
bonds (distance) C4'-P energy: -67.226
bonds (distance) P-C4' energy: -59.427
flat angles C4'-P-C4' energy: -90.110
flat angles P-C4'-P energy: -61.096
tors. eta vs tors. theta energy: -91.724
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1710.571971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.571971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.072575 (E_RNA)
where:
Base-Base interactions energy: -1208.108
where: short stacking energy: -506.623
Base-Backbone interact. energy: -1.961
local terms energy: -502.003250
where:
bonds (distance) C4'-P energy: -95.766
bonds (distance) P-C4' energy: -99.832
flat angles C4'-P-C4' energy: -100.725
flat angles P-C4'-P energy: -67.875
tors. eta vs tors. theta energy: -137.806
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1670.964906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.964906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.804099 (E_RNA)
where:
Base-Base interactions energy: -1191.029
where: short stacking energy: -491.532
Base-Backbone interact. energy: -1.566
local terms energy: -480.208755
where:
bonds (distance) C4'-P energy: -84.934
bonds (distance) P-C4' energy: -87.636
flat angles C4'-P-C4' energy: -104.961
flat angles P-C4'-P energy: -66.057
tors. eta vs tors. theta energy: -136.621
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1539.137144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.137144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.727941 (E_RNA)
where:
Base-Base interactions energy: -1074.041
where: short stacking energy: -455.745
Base-Backbone interact. energy: -0.312
local terms energy: -466.375770
where:
bonds (distance) C4'-P energy: -77.912
bonds (distance) P-C4' energy: -93.650
flat angles C4'-P-C4' energy: -103.655
flat angles P-C4'-P energy: -67.970
tors. eta vs tors. theta energy: -123.189
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1528.513542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.513542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.111151 (E_RNA)
where:
Base-Base interactions energy: -1091.416
where: short stacking energy: -499.222
Base-Backbone interact. energy: -1.134
local terms energy: -437.560899
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -79.343
flat angles C4'-P-C4' energy: -98.102
flat angles P-C4'-P energy: -66.020
tors. eta vs tors. theta energy: -139.424
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1474.530055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.530055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.858264 (E_RNA)
where:
Base-Base interactions energy: -1024.590
where: short stacking energy: -441.774
Base-Backbone interact. energy: -3.126
local terms energy: -448.142525
where:
bonds (distance) C4'-P energy: -73.140
bonds (distance) P-C4' energy: -82.759
flat angles C4'-P-C4' energy: -99.103
flat angles P-C4'-P energy: -62.009
tors. eta vs tors. theta energy: -131.133
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1407.561506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.561506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.028071 (E_RNA)
where:
Base-Base interactions energy: -977.845
where: short stacking energy: -418.678
Base-Backbone interact. energy: -1.798
local terms energy: -430.385763
where:
bonds (distance) C4'-P energy: -69.967
bonds (distance) P-C4' energy: -82.569
flat angles C4'-P-C4' energy: -96.838
flat angles P-C4'-P energy: -72.182
tors. eta vs tors. theta energy: -108.830
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1338.628971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.628971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.879172 (E_RNA)
where:
Base-Base interactions energy: -930.017
where: short stacking energy: -396.997
Base-Backbone interact. energy: 3.459
local terms energy: -416.321148
where:
bonds (distance) C4'-P energy: -70.936
bonds (distance) P-C4' energy: -93.745
flat angles C4'-P-C4' energy: -96.785
flat angles P-C4'-P energy: -53.516
tors. eta vs tors. theta energy: -101.339
Dist. restrs. and SS energy: 4.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1350.846473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.846473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.667240 (E_RNA)
where:
Base-Base interactions energy: -978.202
where: short stacking energy: -393.554
Base-Backbone interact. energy: -3.054
local terms energy: -370.411637
where:
bonds (distance) C4'-P energy: -62.121
bonds (distance) P-C4' energy: -71.711
flat angles C4'-P-C4' energy: -71.674
flat angles P-C4'-P energy: -58.062
tors. eta vs tors. theta energy: -106.844
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -1298.146914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.146914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.740886 (E_RNA)
where:
Base-Base interactions energy: -941.630
where: short stacking energy: -393.013
Base-Backbone interact. energy: -2.506
local terms energy: -356.604929
where:
bonds (distance) C4'-P energy: -67.570
bonds (distance) P-C4' energy: -68.576
flat angles C4'-P-C4' energy: -86.931
flat angles P-C4'-P energy: -30.667
tors. eta vs tors. theta energy: -102.861
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -1182.637048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.637048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.837138 (E_RNA)
where:
Base-Base interactions energy: -836.231
where: short stacking energy: -344.697
Base-Backbone interact. energy: -2.828
local terms energy: -352.777595
where:
bonds (distance) C4'-P energy: -67.358
bonds (distance) P-C4' energy: -64.610
flat angles C4'-P-C4' energy: -82.131
flat angles P-C4'-P energy: -51.576
tors. eta vs tors. theta energy: -87.102
Dist. restrs. and SS energy: 9.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1690.810802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.810802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.507557 (E_RNA)
where:
Base-Base interactions energy: -1187.103
where: short stacking energy: -492.532
Base-Backbone interact. energy: 1.718
local terms energy: -507.122378
where:
bonds (distance) C4'-P energy: -89.208
bonds (distance) P-C4' energy: -96.376
flat angles C4'-P-C4' energy: -106.326
flat angles P-C4'-P energy: -76.417
tors. eta vs tors. theta energy: -138.795
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1670.993023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.993023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.748843 (E_RNA)
where:
Base-Base interactions energy: -1199.698
where: short stacking energy: -524.606
Base-Backbone interact. energy: -0.306
local terms energy: -472.745475
where:
bonds (distance) C4'-P energy: -88.457
bonds (distance) P-C4' energy: -79.898
flat angles C4'-P-C4' energy: -100.338
flat angles P-C4'-P energy: -73.633
tors. eta vs tors. theta energy: -130.419
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1558.789296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.789296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.465761 (E_RNA)
where:
Base-Base interactions energy: -1103.189
where: short stacking energy: -442.388
Base-Backbone interact. energy: -0.247
local terms energy: -457.029121
where:
bonds (distance) C4'-P energy: -73.964
bonds (distance) P-C4' energy: -79.699
flat angles C4'-P-C4' energy: -90.550
flat angles P-C4'-P energy: -83.011
tors. eta vs tors. theta energy: -129.805
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1487.672880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.672880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.844831 (E_RNA)
where:
Base-Base interactions energy: -1042.029
where: short stacking energy: -466.031
Base-Backbone interact. energy: -2.646
local terms energy: -444.169079
where:
bonds (distance) C4'-P energy: -81.037
bonds (distance) P-C4' energy: -79.313
flat angles C4'-P-C4' energy: -96.577
flat angles P-C4'-P energy: -62.710
tors. eta vs tors. theta energy: -124.532
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1458.877526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.877526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.540288 (E_RNA)
where:
Base-Base interactions energy: -1018.003
where: short stacking energy: -436.090
Base-Backbone interact. energy: 3.092
local terms energy: -446.628344
where:
bonds (distance) C4'-P energy: -80.910
bonds (distance) P-C4' energy: -83.594
flat angles C4'-P-C4' energy: -101.123
flat angles P-C4'-P energy: -63.610
tors. eta vs tors. theta energy: -117.391
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1449.653230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.653230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.190043 (E_RNA)
where:
Base-Base interactions energy: -1025.498
where: short stacking energy: -425.825
Base-Backbone interact. energy: 2.723
local terms energy: -428.414796
where:
bonds (distance) C4'-P energy: -80.048
bonds (distance) P-C4' energy: -79.713
flat angles C4'-P-C4' energy: -91.079
flat angles P-C4'-P energy: -65.539
tors. eta vs tors. theta energy: -112.035
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -1340.177774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.177774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.238023 (E_RNA)
where:
Base-Base interactions energy: -941.414
where: short stacking energy: -410.118
Base-Backbone interact. energy: -0.916
local terms energy: -399.908025
where:
bonds (distance) C4'-P energy: -74.097
bonds (distance) P-C4' energy: -80.815
flat angles C4'-P-C4' energy: -87.508
flat angles P-C4'-P energy: -43.216
tors. eta vs tors. theta energy: -114.272
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -1317.900446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.900446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.294783 (E_RNA)
where:
Base-Base interactions energy: -931.156
where: short stacking energy: -389.771
Base-Backbone interact. energy: -1.504
local terms energy: -388.634999
where:
bonds (distance) C4'-P energy: -69.523
bonds (distance) P-C4' energy: -75.414
flat angles C4'-P-C4' energy: -93.298
flat angles P-C4'-P energy: -52.434
tors. eta vs tors. theta energy: -97.966
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -1293.329314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.329314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.633604 (E_RNA)
where:
Base-Base interactions energy: -894.597
where: short stacking energy: -393.184
Base-Backbone interact. energy: 1.677
local terms energy: -402.713250
where:
bonds (distance) C4'-P energy: -71.476
bonds (distance) P-C4' energy: -69.774
flat angles C4'-P-C4' energy: -98.022
flat angles P-C4'-P energy: -63.945
tors. eta vs tors. theta energy: -99.496
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -1170.329084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.329084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.026150 (E_RNA)
where:
Base-Base interactions energy: -831.158
where: short stacking energy: -343.309
Base-Backbone interact. energy: -2.777
local terms energy: -342.091004
where:
bonds (distance) C4'-P energy: -70.721
bonds (distance) P-C4' energy: -77.749
flat angles C4'-P-C4' energy: -77.756
flat angles P-C4'-P energy: -31.900
tors. eta vs tors. theta energy: -83.965
Dist. restrs. and SS energy: 5.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1680.698983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.698983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.049270 (E_RNA)
where:
Base-Base interactions energy: -1187.243
where: short stacking energy: -489.312
Base-Backbone interact. energy: -1.841
local terms energy: -492.965158
where:
bonds (distance) C4'-P energy: -85.668
bonds (distance) P-C4' energy: -95.086
flat angles C4'-P-C4' energy: -109.693
flat angles P-C4'-P energy: -66.450
tors. eta vs tors. theta energy: -136.068
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1635.413647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.804224 (E_RNA)
where:
Base-Base interactions energy: -1162.139
where: short stacking energy: -500.557
Base-Backbone interact. energy: 0.629
local terms energy: -476.294968
where:
bonds (distance) C4'-P energy: -87.662
bonds (distance) P-C4' energy: -87.165
flat angles C4'-P-C4' energy: -97.614
flat angles P-C4'-P energy: -63.647
tors. eta vs tors. theta energy: -140.207
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1562.545947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.545947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.265990 (E_RNA)
where:
Base-Base interactions energy: -1107.633
where: short stacking energy: -480.810
Base-Backbone interact. energy: -3.069
local terms energy: -453.564409
where:
bonds (distance) C4'-P energy: -63.181
bonds (distance) P-C4' energy: -85.436
flat angles C4'-P-C4' energy: -96.198
flat angles P-C4'-P energy: -68.898
tors. eta vs tors. theta energy: -139.852
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1481.647502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.647502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.489318 (E_RNA)
where:
Base-Base interactions energy: -1029.280
where: short stacking energy: -450.446
Base-Backbone interact. energy: -2.279
local terms energy: -452.930768
where:
bonds (distance) C4'-P energy: -91.786
bonds (distance) P-C4' energy: -77.735
flat angles C4'-P-C4' energy: -86.485
flat angles P-C4'-P energy: -68.595
tors. eta vs tors. theta energy: -128.330
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1478.802212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.802212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.535697 (E_RNA)
where:
Base-Base interactions energy: -1029.479
where: short stacking energy: -437.189
Base-Backbone interact. energy: -1.123
local terms energy: -450.934367
where:
bonds (distance) C4'-P energy: -85.115
bonds (distance) P-C4' energy: -82.308
flat angles C4'-P-C4' energy: -100.425
flat angles P-C4'-P energy: -54.755
tors. eta vs tors. theta energy: -128.331
Dist. restrs. and SS energy: 2.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -1445.986970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.986970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.062834 (E_RNA)
where:
Base-Base interactions energy: -1010.263
where: short stacking energy: -414.280
Base-Backbone interact. energy: -2.002
local terms energy: -435.797851
where:
bonds (distance) C4'-P energy: -76.505
bonds (distance) P-C4' energy: -80.030
flat angles C4'-P-C4' energy: -100.338
flat angles P-C4'-P energy: -62.906
tors. eta vs tors. theta energy: -116.019
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -1361.979376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.979376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.947029 (E_RNA)
where:
Base-Base interactions energy: -967.213
where: short stacking energy: -397.382
Base-Backbone interact. energy: -1.180
local terms energy: -395.553432
where:
bonds (distance) C4'-P energy: -80.896
bonds (distance) P-C4' energy: -66.811
flat angles C4'-P-C4' energy: -78.771
flat angles P-C4'-P energy: -59.110
tors. eta vs tors. theta energy: -109.966
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -1390.288947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.288947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.540372 (E_RNA)
where:
Base-Base interactions energy: -980.085
where: short stacking energy: -394.560
Base-Backbone interact. energy: 2.214
local terms energy: -415.669601
where:
bonds (distance) C4'-P energy: -83.203
bonds (distance) P-C4' energy: -80.686
flat angles C4'-P-C4' energy: -78.185
flat angles P-C4'-P energy: -58.343
tors. eta vs tors. theta energy: -115.253
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -1267.046949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.046949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.035796 (E_RNA)
where:
Base-Base interactions energy: -884.282
where: short stacking energy: -384.011
Base-Backbone interact. energy: -0.291
local terms energy: -385.462329
where:
bonds (distance) C4'-P energy: -64.227
bonds (distance) P-C4' energy: -86.496
flat angles C4'-P-C4' energy: -83.501
flat angles P-C4'-P energy: -49.508
tors. eta vs tors. theta energy: -101.731
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -1232.685124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.685124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.347761 (E_RNA)
where:
Base-Base interactions energy: -891.184
where: short stacking energy: -366.313
Base-Backbone interact. energy: 3.713
local terms energy: -351.877066
where:
bonds (distance) C4'-P energy: -64.952
bonds (distance) P-C4' energy: -76.827
flat angles C4'-P-C4' energy: -83.036
flat angles P-C4'-P energy: -37.056
tors. eta vs tors. theta energy: -90.007
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1683.873468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.943687 (E_RNA)
where:
Base-Base interactions energy: -1185.544
where: short stacking energy: -502.903
Base-Backbone interact. energy: -0.832
local terms energy: -500.567809
where:
bonds (distance) C4'-P energy: -85.572
bonds (distance) P-C4' energy: -92.213
flat angles C4'-P-C4' energy: -107.690
flat angles P-C4'-P energy: -75.442
tors. eta vs tors. theta energy: -139.652
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1653.775405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.775405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.704592 (E_RNA)
where:
Base-Base interactions energy: -1174.576
where: short stacking energy: -501.497
Base-Backbone interact. energy: -1.947
local terms energy: -479.181260
where:
bonds (distance) C4'-P energy: -85.413
bonds (distance) P-C4' energy: -83.419
flat angles C4'-P-C4' energy: -106.087
flat angles P-C4'-P energy: -59.265
tors. eta vs tors. theta energy: -144.997
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1591.966095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.966095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.408589 (E_RNA)
where:
Base-Base interactions energy: -1102.640
where: short stacking energy: -461.511
Base-Backbone interact. energy: -1.988
local terms energy: -488.779877
where:
bonds (distance) C4'-P energy: -83.508
bonds (distance) P-C4' energy: -85.365
flat angles C4'-P-C4' energy: -98.821
flat angles P-C4'-P energy: -69.624
tors. eta vs tors. theta energy: -151.460
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1520.047041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.047041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.518626 (E_RNA)
where:
Base-Base interactions energy: -1047.907
where: short stacking energy: -468.758
Base-Backbone interact. energy: -0.903
local terms energy: -472.709554
where:
bonds (distance) C4'-P energy: -76.236
bonds (distance) P-C4' energy: -88.797
flat angles C4'-P-C4' energy: -99.882
flat angles P-C4'-P energy: -71.895
tors. eta vs tors. theta energy: -135.900
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1483.930385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.930385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.283765 (E_RNA)
where:
Base-Base interactions energy: -1054.463
where: short stacking energy: -450.664
Base-Backbone interact. energy: 0.383
local terms energy: -432.204069
where:
bonds (distance) C4'-P energy: -77.493
bonds (distance) P-C4' energy: -76.637
flat angles C4'-P-C4' energy: -99.849
flat angles P-C4'-P energy: -57.039
tors. eta vs tors. theta energy: -121.187
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1425.348336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.348336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.297194 (E_RNA)
where:
Base-Base interactions energy: -1008.082
where: short stacking energy: -422.643
Base-Backbone interact. energy: -1.883
local terms energy: -417.331618
where:
bonds (distance) C4'-P energy: -68.940
bonds (distance) P-C4' energy: -84.459
flat angles C4'-P-C4' energy: -96.629
flat angles P-C4'-P energy: -53.532
tors. eta vs tors. theta energy: -113.771
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -1347.318855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.318855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.053561 (E_RNA)
where:
Base-Base interactions energy: -927.563
where: short stacking energy: -404.692
Base-Backbone interact. energy: -0.162
local terms energy: -421.328582
where:
bonds (distance) C4'-P energy: -88.176
bonds (distance) P-C4' energy: -83.428
flat angles C4'-P-C4' energy: -82.230
flat angles P-C4'-P energy: -54.625
tors. eta vs tors. theta energy: -112.869
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -1326.006825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.006825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.387140 (E_RNA)
where:
Base-Base interactions energy: -951.983
where: short stacking energy: -386.117
Base-Backbone interact. energy: 0.208
local terms energy: -378.612032
where:
bonds (distance) C4'-P energy: -62.385
bonds (distance) P-C4' energy: -79.552
flat angles C4'-P-C4' energy: -83.922
flat angles P-C4'-P energy: -46.112
tors. eta vs tors. theta energy: -106.641
Dist. restrs. and SS energy: 4.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -1303.127588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.127588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.438248 (E_RNA)
where:
Base-Base interactions energy: -921.200
where: short stacking energy: -385.211
Base-Backbone interact. energy: -1.560
local terms energy: -383.678552
where:
bonds (distance) C4'-P energy: -81.419
bonds (distance) P-C4' energy: -73.616
flat angles C4'-P-C4' energy: -81.353
flat angles P-C4'-P energy: -42.209
tors. eta vs tors. theta energy: -105.081
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -1249.082187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.082187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.305981 (E_RNA)
where:
Base-Base interactions energy: -913.734
where: short stacking energy: -366.311
Base-Backbone interact. energy: 2.264
local terms energy: -345.835621
where:
bonds (distance) C4'-P energy: -63.838
bonds (distance) P-C4' energy: -68.116
flat angles C4'-P-C4' energy: -88.589
flat angles P-C4'-P energy: -49.776
tors. eta vs tors. theta energy: -75.516
Dist. restrs. and SS energy: 8.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1694.528359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.528359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.179447 (E_RNA)
where:
Base-Base interactions energy: -1201.779
where: short stacking energy: -484.939
Base-Backbone interact. energy: 1.187
local terms energy: -496.587535
where:
bonds (distance) C4'-P energy: -88.594
bonds (distance) P-C4' energy: -95.854
flat angles C4'-P-C4' energy: -104.531
flat angles P-C4'-P energy: -69.274
tors. eta vs tors. theta energy: -138.334
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1649.791143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.791143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.624935 (E_RNA)
where:
Base-Base interactions energy: -1154.629
where: short stacking energy: -489.535
Base-Backbone interact. energy: 0.296
local terms energy: -496.291849
where:
bonds (distance) C4'-P energy: -89.551
bonds (distance) P-C4' energy: -100.457
flat angles C4'-P-C4' energy: -102.021
flat angles P-C4'-P energy: -71.331
tors. eta vs tors. theta energy: -132.931
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1586.625302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.625302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.559849 (E_RNA)
where:
Base-Base interactions energy: -1112.693
where: short stacking energy: -484.577
Base-Backbone interact. energy: -1.466
local terms energy: -475.401340
where:
bonds (distance) C4'-P energy: -88.249
bonds (distance) P-C4' energy: -77.135
flat angles C4'-P-C4' energy: -105.569
flat angles P-C4'-P energy: -62.475
tors. eta vs tors. theta energy: -141.973
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1505.373511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.373511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.550422 (E_RNA)
where:
Base-Base interactions energy: -1040.219
where: short stacking energy: -453.445
Base-Backbone interact. energy: -5.308
local terms energy: -463.023929
where:
bonds (distance) C4'-P energy: -83.133
bonds (distance) P-C4' energy: -80.692
flat angles C4'-P-C4' energy: -94.044
flat angles P-C4'-P energy: -66.255
tors. eta vs tors. theta energy: -138.900
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1490.381789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.381789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.728287 (E_RNA)
where:
Base-Base interactions energy: -1045.235
where: short stacking energy: -433.505
Base-Backbone interact. energy: -1.767
local terms energy: -445.726120
where:
bonds (distance) C4'-P energy: -72.484
bonds (distance) P-C4' energy: -92.025
flat angles C4'-P-C4' energy: -96.560
flat angles P-C4'-P energy: -74.016
tors. eta vs tors. theta energy: -110.642
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1413.205024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.205024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.322492 (E_RNA)
where:
Base-Base interactions energy: -976.279
where: short stacking energy: -413.071
Base-Backbone interact. energy: -1.313
local terms energy: -437.730503
where:
bonds (distance) C4'-P energy: -86.496
bonds (distance) P-C4' energy: -81.969
flat angles C4'-P-C4' energy: -91.062
flat angles P-C4'-P energy: -64.076
tors. eta vs tors. theta energy: -114.128
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1398.493259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.493259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.259757 (E_RNA)
where:
Base-Base interactions energy: -993.762
where: short stacking energy: -396.319
Base-Backbone interact. energy: 6.166
local terms energy: -413.663903
where:
bonds (distance) C4'-P energy: -74.264
bonds (distance) P-C4' energy: -78.572
flat angles C4'-P-C4' energy: -99.959
flat angles P-C4'-P energy: -58.216
tors. eta vs tors. theta energy: -102.653
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -1355.067587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.067587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.539448 (E_RNA)
where:
Base-Base interactions energy: -953.125
where: short stacking energy: -409.246
Base-Backbone interact. energy: -0.968
local terms energy: -403.445832
where:
bonds (distance) C4'-P energy: -66.007
bonds (distance) P-C4' energy: -65.226
flat angles C4'-P-C4' energy: -93.894
flat angles P-C4'-P energy: -57.293
tors. eta vs tors. theta energy: -121.026
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -1300.873557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.873557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.553370 (E_RNA)
where:
Base-Base interactions energy: -910.683
where: short stacking energy: -377.680
Base-Backbone interact. energy: -2.311
local terms energy: -392.560213
where:
bonds (distance) C4'-P energy: -77.591
bonds (distance) P-C4' energy: -75.594
flat angles C4'-P-C4' energy: -77.732
flat angles P-C4'-P energy: -58.249
tors. eta vs tors. theta energy: -103.395
Dist. restrs. and SS energy: 4.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -1211.283273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.283273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.591990 (E_RNA)
where:
Base-Base interactions energy: -858.185
where: short stacking energy: -353.413
Base-Backbone interact. energy: -1.838
local terms energy: -357.568678
where:
bonds (distance) C4'-P energy: -50.026
bonds (distance) P-C4' energy: -70.348
flat angles C4'-P-C4' energy: -77.183
flat angles P-C4'-P energy: -62.781
tors. eta vs tors. theta energy: -97.232
Dist. restrs. and SS energy: 6.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1683.749656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.791440 (E_RNA)
where:
Base-Base interactions energy: -1157.281
where: short stacking energy: -504.275
Base-Backbone interact. energy: -1.711
local terms energy: -526.800058
where:
bonds (distance) C4'-P energy: -103.021
bonds (distance) P-C4' energy: -98.405
flat angles C4'-P-C4' energy: -105.670
flat angles P-C4'-P energy: -77.317
tors. eta vs tors. theta energy: -142.387
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1665.261142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.261142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.888444 (E_RNA)
where:
Base-Base interactions energy: -1180.505
where: short stacking energy: -484.360
Base-Backbone interact. energy: 2.057
local terms energy: -488.440239
where:
bonds (distance) C4'-P energy: -83.323
bonds (distance) P-C4' energy: -84.925
flat angles C4'-P-C4' energy: -103.134
flat angles P-C4'-P energy: -77.519
tors. eta vs tors. theta energy: -139.539
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1616.216959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.216959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.516435 (E_RNA)
where:
Base-Base interactions energy: -1130.812
where: short stacking energy: -490.552
Base-Backbone interact. energy: -0.223
local terms energy: -487.481625
where:
bonds (distance) C4'-P energy: -84.419
bonds (distance) P-C4' energy: -85.063
flat angles C4'-P-C4' energy: -107.773
flat angles P-C4'-P energy: -66.699
tors. eta vs tors. theta energy: -143.527
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1499.406247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.406247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.453131 (E_RNA)
where:
Base-Base interactions energy: -1045.018
where: short stacking energy: -463.192
Base-Backbone interact. energy: -1.200
local terms energy: -455.235533
where:
bonds (distance) C4'-P energy: -81.012
bonds (distance) P-C4' energy: -87.775
flat angles C4'-P-C4' energy: -93.778
flat angles P-C4'-P energy: -66.408
tors. eta vs tors. theta energy: -126.263
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1505.511510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.511510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.644157 (E_RNA)
where:
Base-Base interactions energy: -1041.263
where: short stacking energy: -462.212
Base-Backbone interact. energy: -1.441
local terms energy: -463.939851
where:
bonds (distance) C4'-P energy: -83.510
bonds (distance) P-C4' energy: -92.818
flat angles C4'-P-C4' energy: -95.743
flat angles P-C4'-P energy: -71.106
tors. eta vs tors. theta energy: -120.762
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1408.279295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.564623 (E_RNA)
where:
Base-Base interactions energy: -993.950
where: short stacking energy: -425.957
Base-Backbone interact. energy: 1.070
local terms energy: -418.685483
where:
bonds (distance) C4'-P energy: -79.716
bonds (distance) P-C4' energy: -81.825
flat angles C4'-P-C4' energy: -87.250
flat angles P-C4'-P energy: -60.736
tors. eta vs tors. theta energy: -109.159
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -1375.769902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.769902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.923445 (E_RNA)
where:
Base-Base interactions energy: -963.059
where: short stacking energy: -395.176
Base-Backbone interact. energy: -1.017
local terms energy: -414.847602
where:
bonds (distance) C4'-P energy: -82.083
bonds (distance) P-C4' energy: -89.458
flat angles C4'-P-C4' energy: -84.832
flat angles P-C4'-P energy: -53.904
tors. eta vs tors. theta energy: -104.569
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1361.759249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.759249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.855795 (E_RNA)
where:
Base-Base interactions energy: -947.341
where: short stacking energy: -383.342
Base-Backbone interact. energy: -0.080
local terms energy: -418.434895
where:
bonds (distance) C4'-P energy: -66.276
bonds (distance) P-C4' energy: -86.378
flat angles C4'-P-C4' energy: -99.510
flat angles P-C4'-P energy: -57.012
tors. eta vs tors. theta energy: -109.258
Dist. restrs. and SS energy: 4.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -1276.390918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.390918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.296373 (E_RNA)
where:
Base-Base interactions energy: -907.393
where: short stacking energy: -379.335
Base-Backbone interact. energy: -1.581
local terms energy: -370.322899
where:
bonds (distance) C4'-P energy: -72.248
bonds (distance) P-C4' energy: -63.180
flat angles C4'-P-C4' energy: -83.153
flat angles P-C4'-P energy: -54.675
tors. eta vs tors. theta energy: -97.066
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -1189.248147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.248147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.421529 (E_RNA)
where:
Base-Base interactions energy: -832.963
where: short stacking energy: -359.972
Base-Backbone interact. energy: 6.691
local terms energy: -370.149411
where:
bonds (distance) C4'-P energy: -71.756
bonds (distance) P-C4' energy: -87.431
flat angles C4'-P-C4' energy: -73.188
flat angles P-C4'-P energy: -44.260
tors. eta vs tors. theta energy: -93.514
Dist. restrs. and SS energy: 7.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1683.603181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.603181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.855402 (E_RNA)
where:
Base-Base interactions energy: -1188.431
where: short stacking energy: -507.909
Base-Backbone interact. energy: -2.038
local terms energy: -495.386193
where:
bonds (distance) C4'-P energy: -87.410
bonds (distance) P-C4' energy: -94.963
flat angles C4'-P-C4' energy: -103.594
flat angles P-C4'-P energy: -64.095
tors. eta vs tors. theta energy: -145.324
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1676.407617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.407617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.166844 (E_RNA)
where:
Base-Base interactions energy: -1197.086
where: short stacking energy: -488.510
Base-Backbone interact. energy: -0.362
local terms energy: -480.718019
where:
bonds (distance) C4'-P energy: -94.773
bonds (distance) P-C4' energy: -80.822
flat angles C4'-P-C4' energy: -101.630
flat angles P-C4'-P energy: -66.386
tors. eta vs tors. theta energy: -137.107
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1581.454752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.454752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.853864 (E_RNA)
where:
Base-Base interactions energy: -1093.399
where: short stacking energy: -459.920
Base-Backbone interact. energy: -4.472
local terms energy: -485.982918
where:
bonds (distance) C4'-P energy: -88.611
bonds (distance) P-C4' energy: -96.698
flat angles C4'-P-C4' energy: -103.808
flat angles P-C4'-P energy: -58.743
tors. eta vs tors. theta energy: -138.123
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1525.373749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.373749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.987103 (E_RNA)
where:
Base-Base interactions energy: -1063.514
where: short stacking energy: -447.483
Base-Backbone interact. energy: -1.434
local terms energy: -463.039196
where:
bonds (distance) C4'-P energy: -77.928
bonds (distance) P-C4' energy: -88.961
flat angles C4'-P-C4' energy: -97.035
flat angles P-C4'-P energy: -71.424
tors. eta vs tors. theta energy: -127.691
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1462.045484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.045484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.520230 (E_RNA)
where:
Base-Base interactions energy: -1015.138
where: short stacking energy: -427.470
Base-Backbone interact. energy: -2.254
local terms energy: -446.128409
where:
bonds (distance) C4'-P energy: -72.406
bonds (distance) P-C4' energy: -87.042
flat angles C4'-P-C4' energy: -91.395
flat angles P-C4'-P energy: -69.049
tors. eta vs tors. theta energy: -126.236
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1430.808938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.808938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.592972 (E_RNA)
where:
Base-Base interactions energy: -994.872
where: short stacking energy: -443.431
Base-Backbone interact. energy: -1.835
local terms energy: -435.885576
where:
bonds (distance) C4'-P energy: -88.786
bonds (distance) P-C4' energy: -70.626
flat angles C4'-P-C4' energy: -86.712
flat angles P-C4'-P energy: -69.250
tors. eta vs tors. theta energy: -120.511
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -1359.378688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.378688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.161539 (E_RNA)
where:
Base-Base interactions energy: -960.721
where: short stacking energy: -403.401
Base-Backbone interact. energy: -0.223
local terms energy: -401.217792
where:
bonds (distance) C4'-P energy: -71.832
bonds (distance) P-C4' energy: -79.935
flat angles C4'-P-C4' energy: -85.187
flat angles P-C4'-P energy: -61.121
tors. eta vs tors. theta energy: -103.142
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -1328.642689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.642689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.629370 (E_RNA)
where:
Base-Base interactions energy: -945.448
where: short stacking energy: -400.769
Base-Backbone interact. energy: -1.276
local terms energy: -383.905147
where:
bonds (distance) C4'-P energy: -67.104
bonds (distance) P-C4' energy: -76.788
flat angles C4'-P-C4' energy: -89.537
flat angles P-C4'-P energy: -47.035
tors. eta vs tors. theta energy: -103.442
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -1320.391808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.391808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.712656 (E_RNA)
where:
Base-Base interactions energy: -947.541
where: short stacking energy: -387.220
Base-Backbone interact. energy: 1.550
local terms energy: -375.721641
where:
bonds (distance) C4'-P energy: -68.461
bonds (distance) P-C4' energy: -81.622
flat angles C4'-P-C4' energy: -84.540
flat angles P-C4'-P energy: -37.151
tors. eta vs tors. theta energy: -103.949
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -1211.708566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.708566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.422497 (E_RNA)
where:
Base-Base interactions energy: -857.370
where: short stacking energy: -350.445
Base-Backbone interact. energy: 0.353
local terms energy: -358.405424
where:
bonds (distance) C4'-P energy: -67.057
bonds (distance) P-C4' energy: -75.791
flat angles C4'-P-C4' energy: -88.362
flat angles P-C4'-P energy: -36.673
tors. eta vs tors. theta energy: -90.523
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1661.995702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.995702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.246130 (E_RNA)
where:
Base-Base interactions energy: -1171.334
where: short stacking energy: -496.908
Base-Backbone interact. energy: 0.675
local terms energy: -492.586614
where:
bonds (distance) C4'-P energy: -92.088
bonds (distance) P-C4' energy: -87.041
flat angles C4'-P-C4' energy: -108.724
flat angles P-C4'-P energy: -65.807
tors. eta vs tors. theta energy: -138.927
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1649.975689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.975689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.082904 (E_RNA)
where:
Base-Base interactions energy: -1148.563
where: short stacking energy: -465.616
Base-Backbone interact. energy: -2.980
local terms energy: -499.539249
where:
bonds (distance) C4'-P energy: -92.627
bonds (distance) P-C4' energy: -95.741
flat angles C4'-P-C4' energy: -101.324
flat angles P-C4'-P energy: -72.258
tors. eta vs tors. theta energy: -137.590
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1574.726224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.278296 (E_RNA)
where:
Base-Base interactions energy: -1100.212
where: short stacking energy: -470.713
Base-Backbone interact. energy: -2.058
local terms energy: -474.009090
where:
bonds (distance) C4'-P energy: -90.462
bonds (distance) P-C4' energy: -92.255
flat angles C4'-P-C4' energy: -91.658
flat angles P-C4'-P energy: -64.079
tors. eta vs tors. theta energy: -135.556
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1524.071997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.071997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.774528 (E_RNA)
where:
Base-Base interactions energy: -1064.943
where: short stacking energy: -456.372
Base-Backbone interact. energy: -1.432
local terms energy: -461.399541
where:
bonds (distance) C4'-P energy: -80.126
bonds (distance) P-C4' energy: -74.042
flat angles C4'-P-C4' energy: -98.738
flat angles P-C4'-P energy: -83.577
tors. eta vs tors. theta energy: -124.917
Dist. restrs. and SS energy: 3.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1470.848355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.848355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.339178 (E_RNA)
where:
Base-Base interactions energy: -1033.897
where: short stacking energy: -430.695
Base-Backbone interact. energy: -0.379
local terms energy: -438.063031
where:
bonds (distance) C4'-P energy: -76.137
bonds (distance) P-C4' energy: -94.166
flat angles C4'-P-C4' energy: -89.991
flat angles P-C4'-P energy: -58.776
tors. eta vs tors. theta energy: -118.993
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1466.850469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.850469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.177527 (E_RNA)
where:
Base-Base interactions energy: -1007.449
where: short stacking energy: -446.011
Base-Backbone interact. energy: -1.637
local terms energy: -459.091358
where:
bonds (distance) C4'-P energy: -83.981
bonds (distance) P-C4' energy: -76.273
flat angles C4'-P-C4' energy: -104.538
flat angles P-C4'-P energy: -62.131
tors. eta vs tors. theta energy: -132.169
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -1360.912294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.912294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.126585 (E_RNA)
where:
Base-Base interactions energy: -947.503
where: short stacking energy: -402.412
Base-Backbone interact. energy: -1.083
local terms energy: -414.540146
where:
bonds (distance) C4'-P energy: -80.367
bonds (distance) P-C4' energy: -82.645
flat angles C4'-P-C4' energy: -90.421
flat angles P-C4'-P energy: -54.836
tors. eta vs tors. theta energy: -106.270
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1347.186008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.186008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.083967 (E_RNA)
where:
Base-Base interactions energy: -961.829
where: short stacking energy: -398.214
Base-Backbone interact. energy: -1.909
local terms energy: -387.345425
where:
bonds (distance) C4'-P energy: -76.018
bonds (distance) P-C4' energy: -78.432
flat angles C4'-P-C4' energy: -70.856
flat angles P-C4'-P energy: -59.308
tors. eta vs tors. theta energy: -102.731
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -1290.831638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.831638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.669249 (E_RNA)
where:
Base-Base interactions energy: -910.654
where: short stacking energy: -381.124
Base-Backbone interact. energy: -3.234
local terms energy: -378.780775
where:
bonds (distance) C4'-P energy: -61.386
bonds (distance) P-C4' energy: -77.268
flat angles C4'-P-C4' energy: -70.320
flat angles P-C4'-P energy: -61.026
tors. eta vs tors. theta energy: -108.781
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -1191.084214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.084214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.904551 (E_RNA)
where:
Base-Base interactions energy: -829.230
where: short stacking energy: -336.453
Base-Backbone interact. energy: 4.894
local terms energy: -370.568522
where:
bonds (distance) C4'-P energy: -77.023
bonds (distance) P-C4' energy: -67.192
flat angles C4'-P-C4' energy: -75.661
flat angles P-C4'-P energy: -63.832
tors. eta vs tors. theta energy: -86.861
Dist. restrs. and SS energy: 3.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1685.515117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.515117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.722660 (E_RNA)
where:
Base-Base interactions energy: -1184.253
where: short stacking energy: -494.808
Base-Backbone interact. energy: -2.619
local terms energy: -500.850349
where:
bonds (distance) C4'-P energy: -100.589
bonds (distance) P-C4' energy: -88.025
flat angles C4'-P-C4' energy: -108.117
flat angles P-C4'-P energy: -67.591
tors. eta vs tors. theta energy: -136.527
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1668.480498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.480498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.547531 (E_RNA)
where:
Base-Base interactions energy: -1175.506
where: short stacking energy: -498.029
Base-Backbone interact. energy: -3.976
local terms energy: -491.065798
where:
bonds (distance) C4'-P energy: -92.520
bonds (distance) P-C4' energy: -77.379
flat angles C4'-P-C4' energy: -103.386
flat angles P-C4'-P energy: -70.719
tors. eta vs tors. theta energy: -147.062
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1586.424699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.424699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.513218 (E_RNA)
where:
Base-Base interactions energy: -1105.250
where: short stacking energy: -470.412
Base-Backbone interact. energy: -2.432
local terms energy: -479.831043
where:
bonds (distance) C4'-P energy: -81.263
bonds (distance) P-C4' energy: -89.676
flat angles C4'-P-C4' energy: -103.255
flat angles P-C4'-P energy: -69.200
tors. eta vs tors. theta energy: -136.437
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1520.907873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.907873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.904933 (E_RNA)
where:
Base-Base interactions energy: -1063.664
where: short stacking energy: -456.279
Base-Backbone interact. energy: 0.618
local terms energy: -459.858690
where:
bonds (distance) C4'-P energy: -82.878
bonds (distance) P-C4' energy: -85.436
flat angles C4'-P-C4' energy: -89.013
flat angles P-C4'-P energy: -73.095
tors. eta vs tors. theta energy: -129.436
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1475.505161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.505161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.298863 (E_RNA)
where:
Base-Base interactions energy: -1050.934
where: short stacking energy: -429.572
Base-Backbone interact. energy: 0.161
local terms energy: -427.526616
where:
bonds (distance) C4'-P energy: -80.130
bonds (distance) P-C4' energy: -79.756
flat angles C4'-P-C4' energy: -94.129
flat angles P-C4'-P energy: -56.766
tors. eta vs tors. theta energy: -116.746
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1415.820316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.820316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.839871 (E_RNA)
where:
Base-Base interactions energy: -992.667
where: short stacking energy: -416.126
Base-Backbone interact. energy: -0.701
local terms energy: -424.472092
where:
bonds (distance) C4'-P energy: -80.361
bonds (distance) P-C4' energy: -75.151
flat angles C4'-P-C4' energy: -94.475
flat angles P-C4'-P energy: -60.566
tors. eta vs tors. theta energy: -113.920
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1337.749479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.749479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.175269 (E_RNA)
where:
Base-Base interactions energy: -943.861
where: short stacking energy: -392.283
Base-Backbone interact. energy: 2.516
local terms energy: -397.830016
where:
bonds (distance) C4'-P energy: -88.384
bonds (distance) P-C4' energy: -79.582
flat angles C4'-P-C4' energy: -79.137
flat angles P-C4'-P energy: -52.609
tors. eta vs tors. theta energy: -98.117
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -1326.779350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.779350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.275822 (E_RNA)
where:
Base-Base interactions energy: -920.301
where: short stacking energy: -411.543
Base-Backbone interact. energy: -4.425
local terms energy: -404.550089
where:
bonds (distance) C4'-P energy: -72.120
bonds (distance) P-C4' energy: -73.646
flat angles C4'-P-C4' energy: -98.322
flat angles P-C4'-P energy: -51.363
tors. eta vs tors. theta energy: -109.100
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -1300.108424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.499508 (E_RNA)
where:
Base-Base interactions energy: -904.849
where: short stacking energy: -399.345
Base-Backbone interact. energy: -0.865
local terms energy: -397.785229
where:
bonds (distance) C4'-P energy: -68.319
bonds (distance) P-C4' energy: -68.055
flat angles C4'-P-C4' energy: -99.458
flat angles P-C4'-P energy: -59.122
tors. eta vs tors. theta energy: -102.831
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -1209.314140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.314140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.447353 (E_RNA)
where:
Base-Base interactions energy: -855.248
where: short stacking energy: -353.516
Base-Backbone interact. energy: -3.316
local terms energy: -354.883295
where:
bonds (distance) C4'-P energy: -69.423
bonds (distance) P-C4' energy: -91.981
flat angles C4'-P-C4' energy: -60.487
flat angles P-C4'-P energy: -44.506
tors. eta vs tors. theta energy: -88.487
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1670.147663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.147663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.576465 (E_RNA)
where:
Base-Base interactions energy: -1194.349
where: short stacking energy: -490.094
Base-Backbone interact. energy: -2.237
local terms energy: -474.990178
where:
bonds (distance) C4'-P energy: -86.149
bonds (distance) P-C4' energy: -93.729
flat angles C4'-P-C4' energy: -101.013
flat angles P-C4'-P energy: -60.402
tors. eta vs tors. theta energy: -133.697
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1662.767252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.767252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.473576 (E_RNA)
where:
Base-Base interactions energy: -1195.647
where: short stacking energy: -498.713
Base-Backbone interact. energy: -1.183
local terms energy: -468.643703
where:
bonds (distance) C4'-P energy: -98.452
bonds (distance) P-C4' energy: -82.528
flat angles C4'-P-C4' energy: -99.660
flat angles P-C4'-P energy: -49.550
tors. eta vs tors. theta energy: -138.454
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1561.479171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.479171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.355024 (E_RNA)
where:
Base-Base interactions energy: -1097.500
where: short stacking energy: -445.815
Base-Backbone interact. energy: 0.306
local terms energy: -467.161746
where:
bonds (distance) C4'-P energy: -101.206
bonds (distance) P-C4' energy: -75.651
flat angles C4'-P-C4' energy: -107.275
flat angles P-C4'-P energy: -56.511
tors. eta vs tors. theta energy: -126.519
Dist. restrs. and SS energy: 2.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1523.079034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.079034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.957977 (E_RNA)
where:
Base-Base interactions energy: -1072.096
where: short stacking energy: -443.068
Base-Backbone interact. energy: -2.631
local terms energy: -450.230706
where:
bonds (distance) C4'-P energy: -87.228
bonds (distance) P-C4' energy: -77.402
flat angles C4'-P-C4' energy: -88.230
flat angles P-C4'-P energy: -66.166
tors. eta vs tors. theta energy: -131.204
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1463.706546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.706546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.108997 (E_RNA)
where:
Base-Base interactions energy: -1013.698
where: short stacking energy: -440.522
Base-Backbone interact. energy: 2.359
local terms energy: -453.769749
where:
bonds (distance) C4'-P energy: -82.685
bonds (distance) P-C4' energy: -92.410
flat angles C4'-P-C4' energy: -92.014
flat angles P-C4'-P energy: -63.871
tors. eta vs tors. theta energy: -122.789
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1420.581088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.581088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.768674 (E_RNA)
where:
Base-Base interactions energy: -996.755
where: short stacking energy: -427.120
Base-Backbone interact. energy: -0.769
local terms energy: -425.244467
where:
bonds (distance) C4'-P energy: -74.330
bonds (distance) P-C4' energy: -78.641
flat angles C4'-P-C4' energy: -81.460
flat angles P-C4'-P energy: -76.949
tors. eta vs tors. theta energy: -113.864
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -1360.995765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.995765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.605305 (E_RNA)
where:
Base-Base interactions energy: -939.808
where: short stacking energy: -426.537
Base-Backbone interact. energy: -2.738
local terms energy: -422.059633
where:
bonds (distance) C4'-P energy: -84.254
bonds (distance) P-C4' energy: -62.023
flat angles C4'-P-C4' energy: -91.151
flat angles P-C4'-P energy: -66.034
tors. eta vs tors. theta energy: -118.598
Dist. restrs. and SS energy: 3.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -1322.355792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.355792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.603321 (E_RNA)
where:
Base-Base interactions energy: -940.640
where: short stacking energy: -395.077
Base-Backbone interact. energy: -1.660
local terms energy: -383.303325
where:
bonds (distance) C4'-P energy: -65.826
bonds (distance) P-C4' energy: -81.432
flat angles C4'-P-C4' energy: -76.854
flat angles P-C4'-P energy: -44.949
tors. eta vs tors. theta energy: -114.242
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -1261.211180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.211180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.127063 (E_RNA)
where:
Base-Base interactions energy: -894.576
where: short stacking energy: -362.816
Base-Backbone interact. energy: -2.178
local terms energy: -368.373207
where:
bonds (distance) C4'-P energy: -61.329
bonds (distance) P-C4' energy: -77.993
flat angles C4'-P-C4' energy: -84.319
flat angles P-C4'-P energy: -57.400
tors. eta vs tors. theta energy: -87.332
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -1237.353401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.096273 (E_RNA)
where:
Base-Base interactions energy: -892.335
where: short stacking energy: -374.046
Base-Backbone interact. energy: -1.739
local terms energy: -347.022177
where:
bonds (distance) C4'-P energy: -47.292
bonds (distance) P-C4' energy: -82.282
flat angles C4'-P-C4' energy: -74.710
flat angles P-C4'-P energy: -47.913
tors. eta vs tors. theta energy: -94.825
Dist. restrs. and SS energy: 3.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1653.217817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.217817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.556817 (E_RNA)
where:
Base-Base interactions energy: -1182.048
where: short stacking energy: -499.047
Base-Backbone interact. energy: 2.368
local terms energy: -473.876594
where:
bonds (distance) C4'-P energy: -81.072
bonds (distance) P-C4' energy: -86.586
flat angles C4'-P-C4' energy: -102.321
flat angles P-C4'-P energy: -73.166
tors. eta vs tors. theta energy: -130.732
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1651.392682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.392682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.842920 (E_RNA)
where:
Base-Base interactions energy: -1171.710
where: short stacking energy: -485.470
Base-Backbone interact. energy: -1.026
local terms energy: -480.106827
where:
bonds (distance) C4'-P energy: -84.468
bonds (distance) P-C4' energy: -89.304
flat angles C4'-P-C4' energy: -108.272
flat angles P-C4'-P energy: -59.064
tors. eta vs tors. theta energy: -138.999
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1601.239180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.239180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.341687 (E_RNA)
where:
Base-Base interactions energy: -1092.563
where: short stacking energy: -482.849
Base-Backbone interact. energy: -3.113
local terms energy: -506.665512
where:
bonds (distance) C4'-P energy: -96.769
bonds (distance) P-C4' energy: -93.585
flat angles C4'-P-C4' energy: -99.841
flat angles P-C4'-P energy: -77.166
tors. eta vs tors. theta energy: -139.304
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1520.875295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.875295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.039579 (E_RNA)
where:
Base-Base interactions energy: -1061.614
where: short stacking energy: -473.162
Base-Backbone interact. energy: -5.187
local terms energy: -456.238747
where:
bonds (distance) C4'-P energy: -79.977
bonds (distance) P-C4' energy: -88.416
flat angles C4'-P-C4' energy: -100.317
flat angles P-C4'-P energy: -63.179
tors. eta vs tors. theta energy: -124.349
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1444.131261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.131261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.506076 (E_RNA)
where:
Base-Base interactions energy: -1018.918
where: short stacking energy: -437.700
Base-Backbone interact. energy: 0.826
local terms energy: -428.414109
where:
bonds (distance) C4'-P energy: -70.620
bonds (distance) P-C4' energy: -75.570
flat angles C4'-P-C4' energy: -95.369
flat angles P-C4'-P energy: -67.755
tors. eta vs tors. theta energy: -119.099
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1413.989923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.989923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.618816 (E_RNA)
where:
Base-Base interactions energy: -985.346
where: short stacking energy: -415.035
Base-Backbone interact. energy: -0.770
local terms energy: -430.503261
where:
bonds (distance) C4'-P energy: -78.064
bonds (distance) P-C4' energy: -77.380
flat angles C4'-P-C4' energy: -100.790
flat angles P-C4'-P energy: -64.558
tors. eta vs tors. theta energy: -109.711
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1378.513841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.513841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.688594 (E_RNA)
where:
Base-Base interactions energy: -963.633
where: short stacking energy: -418.307
Base-Backbone interact. energy: -2.434
local terms energy: -414.621853
where:
bonds (distance) C4'-P energy: -69.597
bonds (distance) P-C4' energy: -96.032
flat angles C4'-P-C4' energy: -90.516
flat angles P-C4'-P energy: -43.356
tors. eta vs tors. theta energy: -115.121
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -1375.051195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.051195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.620114 (E_RNA)
where:
Base-Base interactions energy: -970.003
where: short stacking energy: -399.828
Base-Backbone interact. energy: -0.492
local terms energy: -406.125427
where:
bonds (distance) C4'-P energy: -82.263
bonds (distance) P-C4' energy: -81.139
flat angles C4'-P-C4' energy: -92.089
flat angles P-C4'-P energy: -50.565
tors. eta vs tors. theta energy: -100.069
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -1227.539039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.539039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.434378 (E_RNA)
where:
Base-Base interactions energy: -870.633
where: short stacking energy: -350.530
Base-Backbone interact. energy: -1.165
local terms energy: -357.636854
where:
bonds (distance) C4'-P energy: -61.639
bonds (distance) P-C4' energy: -80.308
flat angles C4'-P-C4' energy: -74.144
flat angles P-C4'-P energy: -52.500
tors. eta vs tors. theta energy: -89.046
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -1231.102076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.102076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.786765 (E_RNA)
where:
Base-Base interactions energy: -870.926
where: short stacking energy: -361.774
Base-Backbone interact. energy: 0.732
local terms energy: -365.593445
where:
bonds (distance) C4'-P energy: -59.043
bonds (distance) P-C4' energy: -69.498
flat angles C4'-P-C4' energy: -92.391
flat angles P-C4'-P energy: -53.131
tors. eta vs tors. theta energy: -91.530
Dist. restrs. and SS energy: 4.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1693.124766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.124766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.067823 (E_RNA)
where:
Base-Base interactions energy: -1199.213
where: short stacking energy: -509.597
Base-Backbone interact. energy: -0.937
local terms energy: -494.917380
where:
bonds (distance) C4'-P energy: -87.400
bonds (distance) P-C4' energy: -95.784
flat angles C4'-P-C4' energy: -107.913
flat angles P-C4'-P energy: -58.777
tors. eta vs tors. theta energy: -145.043
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1632.460283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.952960 (E_RNA)
where:
Base-Base interactions energy: -1147.329
where: short stacking energy: -485.807
Base-Backbone interact. energy: -2.287
local terms energy: -484.336553
where:
bonds (distance) C4'-P energy: -79.822
bonds (distance) P-C4' energy: -105.014
flat angles C4'-P-C4' energy: -95.719
flat angles P-C4'-P energy: -66.383
tors. eta vs tors. theta energy: -137.399
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1598.888580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.888580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.440000 (E_RNA)
where:
Base-Base interactions energy: -1092.017
where: short stacking energy: -469.953
Base-Backbone interact. energy: -1.380
local terms energy: -507.043270
where:
bonds (distance) C4'-P energy: -86.075
bonds (distance) P-C4' energy: -92.713
flat angles C4'-P-C4' energy: -115.781
flat angles P-C4'-P energy: -69.908
tors. eta vs tors. theta energy: -142.567
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1509.425347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.425347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.029831 (E_RNA)
where:
Base-Base interactions energy: -1031.752
where: short stacking energy: -440.766
Base-Backbone interact. energy: -0.162
local terms energy: -479.116458
where:
bonds (distance) C4'-P energy: -97.959
bonds (distance) P-C4' energy: -90.361
flat angles C4'-P-C4' energy: -100.345
flat angles P-C4'-P energy: -61.127
tors. eta vs tors. theta energy: -129.325
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1434.591283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.591283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.101192 (E_RNA)
where:
Base-Base interactions energy: -1013.071
where: short stacking energy: -443.388
Base-Backbone interact. energy: 2.213
local terms energy: -426.243327
where:
bonds (distance) C4'-P energy: -84.587
bonds (distance) P-C4' energy: -74.746
flat angles C4'-P-C4' energy: -85.902
flat angles P-C4'-P energy: -63.226
tors. eta vs tors. theta energy: -117.782
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -1430.813148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.269810 (E_RNA)
where:
Base-Base interactions energy: -994.854
where: short stacking energy: -428.771
Base-Backbone interact. energy: -0.052
local terms energy: -438.363612
where:
bonds (distance) C4'-P energy: -74.948
bonds (distance) P-C4' energy: -78.172
flat angles C4'-P-C4' energy: -99.606
flat angles P-C4'-P energy: -57.879
tors. eta vs tors. theta energy: -127.759
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1394.552661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.634398 (E_RNA)
where:
Base-Base interactions energy: -963.408
where: short stacking energy: -409.663
Base-Backbone interact. energy: -2.081
local terms energy: -431.146185
where:
bonds (distance) C4'-P energy: -81.518
bonds (distance) P-C4' energy: -91.111
flat angles C4'-P-C4' energy: -101.956
flat angles P-C4'-P energy: -44.513
tors. eta vs tors. theta energy: -112.048
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -1350.472456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.472456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.657549 (E_RNA)
where:
Base-Base interactions energy: -947.485
where: short stacking energy: -400.530
Base-Backbone interact. energy: 1.107
local terms energy: -406.279845
where:
bonds (distance) C4'-P energy: -75.236
bonds (distance) P-C4' energy: -75.983
flat angles C4'-P-C4' energy: -91.930
flat angles P-C4'-P energy: -56.096
tors. eta vs tors. theta energy: -107.034
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -1226.910127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.910127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.390345 (E_RNA)
where:
Base-Base interactions energy: -890.709
where: short stacking energy: -347.148
Base-Backbone interact. energy: 1.820
local terms energy: -343.502006
where:
bonds (distance) C4'-P energy: -47.439
bonds (distance) P-C4' energy: -79.530
flat angles C4'-P-C4' energy: -78.917
flat angles P-C4'-P energy: -49.972
tors. eta vs tors. theta energy: -87.644
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -1207.774726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.297970 (E_RNA)
where:
Base-Base interactions energy: -848.711
where: short stacking energy: -366.752
Base-Backbone interact. energy: 0.318
local terms energy: -365.904251
where:
bonds (distance) C4'-P energy: -75.270
bonds (distance) P-C4' energy: -74.615
flat angles C4'-P-C4' energy: -76.055
flat angles P-C4'-P energy: -50.976
tors. eta vs tors. theta energy: -88.989
Dist. restrs. and SS energy: 6.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1688.250675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.250675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.292391 (E_RNA)
where:
Base-Base interactions energy: -1189.010
where: short stacking energy: -511.208
Base-Backbone interact. energy: -3.080
local terms energy: -498.203154
where:
bonds (distance) C4'-P energy: -95.494
bonds (distance) P-C4' energy: -91.021
flat angles C4'-P-C4' energy: -104.507
flat angles P-C4'-P energy: -68.209
tors. eta vs tors. theta energy: -138.972
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1633.390583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.390583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.450253 (E_RNA)
where:
Base-Base interactions energy: -1143.567
where: short stacking energy: -496.465
Base-Backbone interact. energy: -0.769
local terms energy: -490.113574
where:
bonds (distance) C4'-P energy: -78.299
bonds (distance) P-C4' energy: -94.877
flat angles C4'-P-C4' energy: -105.707
flat angles P-C4'-P energy: -69.363
tors. eta vs tors. theta energy: -141.867
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1603.508223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.508223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.554737 (E_RNA)
where:
Base-Base interactions energy: -1117.517
where: short stacking energy: -484.603
Base-Backbone interact. energy: -0.612
local terms energy: -487.425345
where:
bonds (distance) C4'-P energy: -87.407
bonds (distance) P-C4' energy: -86.624
flat angles C4'-P-C4' energy: -102.812
flat angles P-C4'-P energy: -70.709
tors. eta vs tors. theta energy: -139.874
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1491.448423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.634419 (E_RNA)
where:
Base-Base interactions energy: -1049.329
where: short stacking energy: -449.854
Base-Backbone interact. energy: -0.486
local terms energy: -443.819567
where:
bonds (distance) C4'-P energy: -78.444
bonds (distance) P-C4' energy: -79.539
flat angles C4'-P-C4' energy: -98.774
flat angles P-C4'-P energy: -57.613
tors. eta vs tors. theta energy: -129.449
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1464.831517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.831517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.317156 (E_RNA)
where:
Base-Base interactions energy: -1028.997
where: short stacking energy: -420.667
Base-Backbone interact. energy: -0.059
local terms energy: -437.261454
where:
bonds (distance) C4'-P energy: -82.777
bonds (distance) P-C4' energy: -76.712
flat angles C4'-P-C4' energy: -90.714
flat angles P-C4'-P energy: -72.366
tors. eta vs tors. theta energy: -114.693
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1439.319246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.319246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.826181 (E_RNA)
where:
Base-Base interactions energy: -997.974
where: short stacking energy: -414.686
Base-Backbone interact. energy: -0.494
local terms energy: -442.358459
where:
bonds (distance) C4'-P energy: -87.928
bonds (distance) P-C4' energy: -82.148
flat angles C4'-P-C4' energy: -94.188
flat angles P-C4'-P energy: -57.282
tors. eta vs tors. theta energy: -120.813
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1367.773337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.773337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.152491 (E_RNA)
where:
Base-Base interactions energy: -955.490
where: short stacking energy: -396.153
Base-Backbone interact. energy: -2.494
local terms energy: -411.168289
where:
bonds (distance) C4'-P energy: -64.041
bonds (distance) P-C4' energy: -79.577
flat angles C4'-P-C4' energy: -95.736
flat angles P-C4'-P energy: -59.139
tors. eta vs tors. theta energy: -112.675
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -1339.105804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.876239 (E_RNA)
where:
Base-Base interactions energy: -912.157
where: short stacking energy: -391.718
Base-Backbone interact. energy: -1.803
local terms energy: -426.916667
where:
bonds (distance) C4'-P energy: -78.390
bonds (distance) P-C4' energy: -81.648
flat angles C4'-P-C4' energy: -103.204
flat angles P-C4'-P energy: -53.534
tors. eta vs tors. theta energy: -110.141
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -1234.082700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.082700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.788416 (E_RNA)
where:
Base-Base interactions energy: -882.023
where: short stacking energy: -350.622
Base-Backbone interact. energy: 0.043
local terms energy: -355.807929
where:
bonds (distance) C4'-P energy: -60.775
bonds (distance) P-C4' energy: -70.293
flat angles C4'-P-C4' energy: -82.878
flat angles P-C4'-P energy: -44.418
tors. eta vs tors. theta energy: -97.443
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -1229.548364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.548364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.105941 (E_RNA)
where:
Base-Base interactions energy: -897.112
where: short stacking energy: -364.881
Base-Backbone interact. energy: -2.334
local terms energy: -333.660241
where:
bonds (distance) C4'-P energy: -67.150
bonds (distance) P-C4' energy: -59.086
flat angles C4'-P-C4' energy: -72.637
flat angles P-C4'-P energy: -42.829
tors. eta vs tors. theta energy: -91.959
Dist. restrs. and SS energy: 3.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1693.812256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.812256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.927649 (E_RNA)
where:
Base-Base interactions energy: -1190.565
where: short stacking energy: -502.854
Base-Backbone interact. energy: -0.360
local terms energy: -505.002279
where:
bonds (distance) C4'-P energy: -82.295
bonds (distance) P-C4' energy: -97.337
flat angles C4'-P-C4' energy: -109.303
flat angles P-C4'-P energy: -72.659
tors. eta vs tors. theta energy: -143.409
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1614.354834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.354834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.844066 (E_RNA)
where:
Base-Base interactions energy: -1122.087
where: short stacking energy: -464.292
Base-Backbone interact. energy: 0.135
local terms energy: -493.892094
where:
bonds (distance) C4'-P energy: -95.158
bonds (distance) P-C4' energy: -93.883
flat angles C4'-P-C4' energy: -95.403
flat angles P-C4'-P energy: -65.675
tors. eta vs tors. theta energy: -143.772
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1596.710429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.710429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.893287 (E_RNA)
where:
Base-Base interactions energy: -1109.337
where: short stacking energy: -476.726
Base-Backbone interact. energy: -1.990
local terms energy: -487.566539
where:
bonds (distance) C4'-P energy: -84.646
bonds (distance) P-C4' energy: -82.491
flat angles C4'-P-C4' energy: -107.157
flat angles P-C4'-P energy: -63.018
tors. eta vs tors. theta energy: -150.255
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1504.880587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.880587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.380100 (E_RNA)
where:
Base-Base interactions energy: -1057.435
where: short stacking energy: -452.238
Base-Backbone interact. energy: -2.859
local terms energy: -446.086846
where:
bonds (distance) C4'-P energy: -81.337
bonds (distance) P-C4' energy: -87.532
flat angles C4'-P-C4' energy: -93.664
flat angles P-C4'-P energy: -53.180
tors. eta vs tors. theta energy: -130.373
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1463.876106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.876106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.654417 (E_RNA)
where:
Base-Base interactions energy: -1027.102
where: short stacking energy: -424.543
Base-Backbone interact. energy: -1.905
local terms energy: -436.647494
where:
bonds (distance) C4'-P energy: -75.736
bonds (distance) P-C4' energy: -78.884
flat angles C4'-P-C4' energy: -95.236
flat angles P-C4'-P energy: -68.273
tors. eta vs tors. theta energy: -118.518
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -1436.614636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.614636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.659090 (E_RNA)
where:
Base-Base interactions energy: -1011.169
where: short stacking energy: -430.707
Base-Backbone interact. energy: -1.738
local terms energy: -426.752191
where:
bonds (distance) C4'-P energy: -93.840
bonds (distance) P-C4' energy: -74.651
flat angles C4'-P-C4' energy: -85.388
flat angles P-C4'-P energy: -49.450
tors. eta vs tors. theta energy: -123.424
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1381.689250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.689250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.003717 (E_RNA)
where:
Base-Base interactions energy: -964.942
where: short stacking energy: -397.558
Base-Backbone interact. energy: -1.571
local terms energy: -418.490641
where:
bonds (distance) C4'-P energy: -72.244
bonds (distance) P-C4' energy: -84.124
flat angles C4'-P-C4' energy: -93.508
flat angles P-C4'-P energy: -59.409
tors. eta vs tors. theta energy: -109.205
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -1338.456176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.456176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.014909 (E_RNA)
where:
Base-Base interactions energy: -931.579
where: short stacking energy: -390.159
Base-Backbone interact. energy: 2.488
local terms energy: -410.923826
where:
bonds (distance) C4'-P energy: -79.396
bonds (distance) P-C4' energy: -74.882
flat angles C4'-P-C4' energy: -83.077
flat angles P-C4'-P energy: -63.791
tors. eta vs tors. theta energy: -109.778
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -1289.050248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.050248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.288363 (E_RNA)
where:
Base-Base interactions energy: -917.699
where: short stacking energy: -397.987
Base-Backbone interact. energy: 5.076
local terms energy: -380.665009
where:
bonds (distance) C4'-P energy: -66.238
bonds (distance) P-C4' energy: -55.722
flat angles C4'-P-C4' energy: -88.151
flat angles P-C4'-P energy: -61.155
tors. eta vs tors. theta energy: -109.398
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -1210.378562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.378562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.994629 (E_RNA)
where:
Base-Base interactions energy: -862.663
where: short stacking energy: -344.516
Base-Backbone interact. energy: 0.880
local terms energy: -357.211387
where:
bonds (distance) C4'-P energy: -52.659
bonds (distance) P-C4' energy: -76.584
flat angles C4'-P-C4' energy: -75.570
flat angles P-C4'-P energy: -55.945
tors. eta vs tors. theta energy: -96.454
Dist. restrs. and SS energy: 8.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1704.093543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.093543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.164234 (E_RNA)
where:
Base-Base interactions energy: -1193.680
where: short stacking energy: -497.664
Base-Backbone interact. energy: 0.008
local terms energy: -512.492011
where:
bonds (distance) C4'-P energy: -89.421
bonds (distance) P-C4' energy: -101.371
flat angles C4'-P-C4' energy: -105.056
flat angles P-C4'-P energy: -72.117
tors. eta vs tors. theta energy: -144.528
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1622.917022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.917022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.626290 (E_RNA)
where:
Base-Base interactions energy: -1137.127
where: short stacking energy: -501.179
Base-Backbone interact. energy: -0.914
local terms energy: -486.585899
where:
bonds (distance) C4'-P energy: -81.569
bonds (distance) P-C4' energy: -89.934
flat angles C4'-P-C4' energy: -101.281
flat angles P-C4'-P energy: -67.982
tors. eta vs tors. theta energy: -145.820
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1600.174276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.174276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.128597 (E_RNA)
where:
Base-Base interactions energy: -1112.212
where: short stacking energy: -469.822
Base-Backbone interact. energy: -0.112
local terms energy: -489.804766
where:
bonds (distance) C4'-P energy: -95.352
bonds (distance) P-C4' energy: -99.065
flat angles C4'-P-C4' energy: -99.614
flat angles P-C4'-P energy: -65.522
tors. eta vs tors. theta energy: -130.252
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1533.163663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.163663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.418748 (E_RNA)
where:
Base-Base interactions energy: -1071.234
where: short stacking energy: -454.869
Base-Backbone interact. energy: -3.343
local terms energy: -459.842394
where:
bonds (distance) C4'-P energy: -74.223
bonds (distance) P-C4' energy: -83.511
flat angles C4'-P-C4' energy: -98.056
flat angles P-C4'-P energy: -69.316
tors. eta vs tors. theta energy: -134.736
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -1431.252351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.252351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.806907 (E_RNA)
where:
Base-Base interactions energy: -1026.239
where: short stacking energy: -425.576
Base-Backbone interact. energy: -0.643
local terms energy: -406.924513
where:
bonds (distance) C4'-P energy: -67.867
bonds (distance) P-C4' energy: -95.186
flat angles C4'-P-C4' energy: -76.736
flat angles P-C4'-P energy: -52.338
tors. eta vs tors. theta energy: -114.798
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -1441.969012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.969012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.090698 (E_RNA)
where:
Base-Base interactions energy: -1011.173
where: short stacking energy: -416.032
Base-Backbone interact. energy: 1.602
local terms energy: -434.520105
where:
bonds (distance) C4'-P energy: -80.522
bonds (distance) P-C4' energy: -92.238
flat angles C4'-P-C4' energy: -70.969
flat angles P-C4'-P energy: -66.774
tors. eta vs tors. theta energy: -124.017
Dist. restrs. and SS energy: 2.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1362.501266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.501266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.435254 (E_RNA)
where:
Base-Base interactions energy: -948.385
where: short stacking energy: -406.387
Base-Backbone interact. energy: -0.248
local terms energy: -418.801943
where:
bonds (distance) C4'-P energy: -77.847
bonds (distance) P-C4' energy: -80.882
flat angles C4'-P-C4' energy: -94.450
flat angles P-C4'-P energy: -62.755
tors. eta vs tors. theta energy: -102.868
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -1362.351645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.351645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.003707 (E_RNA)
where:
Base-Base interactions energy: -938.707
where: short stacking energy: -398.823
Base-Backbone interact. energy: 0.016
local terms energy: -425.313320
where:
bonds (distance) C4'-P energy: -83.108
bonds (distance) P-C4' energy: -86.184
flat angles C4'-P-C4' energy: -81.884
flat angles P-C4'-P energy: -54.900
tors. eta vs tors. theta energy: -119.238
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -1239.072680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.072680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.598888 (E_RNA)
where:
Base-Base interactions energy: -872.083
where: short stacking energy: -350.025
Base-Backbone interact. energy: 0.758
local terms energy: -372.274056
where:
bonds (distance) C4'-P energy: -80.685
bonds (distance) P-C4' energy: -85.701
flat angles C4'-P-C4' energy: -73.147
flat angles P-C4'-P energy: -43.168
tors. eta vs tors. theta energy: -89.572
Dist. restrs. and SS energy: 4.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -1220.612533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.612533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.243475 (E_RNA)
where:
Base-Base interactions energy: -849.195
where: short stacking energy: -364.398
Base-Backbone interact. energy: -0.116
local terms energy: -376.932452
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -76.730
flat angles C4'-P-C4' energy: -82.046
flat angles P-C4'-P energy: -49.771
tors. eta vs tors. theta energy: -101.057
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1697.897811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.897811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.532487 (E_RNA)
where:
Base-Base interactions energy: -1196.122
where: short stacking energy: -486.302
Base-Backbone interact. energy: 0.986
local terms energy: -504.396530
where:
bonds (distance) C4'-P energy: -97.887
bonds (distance) P-C4' energy: -93.687
flat angles C4'-P-C4' energy: -99.949
flat angles P-C4'-P energy: -70.899
tors. eta vs tors. theta energy: -141.974
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1658.007741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.007741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.472147 (E_RNA)
where:
Base-Base interactions energy: -1174.968
where: short stacking energy: -495.619
Base-Backbone interact. energy: -1.111
local terms energy: -483.392889
where:
bonds (distance) C4'-P energy: -83.516
bonds (distance) P-C4' energy: -86.151
flat angles C4'-P-C4' energy: -105.964
flat angles P-C4'-P energy: -66.449
tors. eta vs tors. theta energy: -141.313
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1582.993730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.993730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.662123 (E_RNA)
where:
Base-Base interactions energy: -1109.140
where: short stacking energy: -483.490
Base-Backbone interact. energy: -1.889
local terms energy: -473.632549
where:
bonds (distance) C4'-P energy: -89.033
bonds (distance) P-C4' energy: -87.007
flat angles C4'-P-C4' energy: -98.095
flat angles P-C4'-P energy: -65.076
tors. eta vs tors. theta energy: -134.421
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1522.458414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.458414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.841487 (E_RNA)
where:
Base-Base interactions energy: -1057.923
where: short stacking energy: -459.331
Base-Backbone interact. energy: -2.387
local terms energy: -463.531045
where:
bonds (distance) C4'-P energy: -81.158
bonds (distance) P-C4' energy: -87.052
flat angles C4'-P-C4' energy: -104.709
flat angles P-C4'-P energy: -62.871
tors. eta vs tors. theta energy: -127.741
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1426.924998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.924998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.557257 (E_RNA)
where:
Base-Base interactions energy: -1011.217
where: short stacking energy: -424.562
Base-Backbone interact. energy: 4.131
local terms energy: -421.471257
where:
bonds (distance) C4'-P energy: -73.694
bonds (distance) P-C4' energy: -86.695
flat angles C4'-P-C4' energy: -87.776
flat angles P-C4'-P energy: -60.388
tors. eta vs tors. theta energy: -112.919
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1435.972688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.972688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.075067 (E_RNA)
where:
Base-Base interactions energy: -1027.053
where: short stacking energy: -433.898
Base-Backbone interact. energy: -2.179
local terms energy: -412.843074
where:
bonds (distance) C4'-P energy: -81.177
bonds (distance) P-C4' energy: -73.268
flat angles C4'-P-C4' energy: -86.097
flat angles P-C4'-P energy: -55.494
tors. eta vs tors. theta energy: -116.807
Dist. restrs. and SS energy: 6.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1357.958330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.958330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.800776 (E_RNA)
where:
Base-Base interactions energy: -952.816
where: short stacking energy: -417.051
Base-Backbone interact. energy: -2.112
local terms energy: -404.872745
where:
bonds (distance) C4'-P energy: -63.193
bonds (distance) P-C4' energy: -72.481
flat angles C4'-P-C4' energy: -101.778
flat angles P-C4'-P energy: -57.588
tors. eta vs tors. theta energy: -109.833
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -1310.042991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.042991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.352263 (E_RNA)
where:
Base-Base interactions energy: -942.602
where: short stacking energy: -393.049
Base-Backbone interact. energy: -3.036
local terms energy: -367.715062
where:
bonds (distance) C4'-P energy: -62.771
bonds (distance) P-C4' energy: -82.099
flat angles C4'-P-C4' energy: -88.085
flat angles P-C4'-P energy: -40.163
tors. eta vs tors. theta energy: -94.597
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -1246.281496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.281496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.294376 (E_RNA)
where:
Base-Base interactions energy: -863.095
where: short stacking energy: -371.501
Base-Backbone interact. energy: -3.445
local terms energy: -385.754350
where:
bonds (distance) C4'-P energy: -64.492
bonds (distance) P-C4' energy: -86.908
flat angles C4'-P-C4' energy: -82.960
flat angles P-C4'-P energy: -52.040
tors. eta vs tors. theta energy: -99.355
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -1263.316839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.316839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.980680 (E_RNA)
where:
Base-Base interactions energy: -900.581
where: short stacking energy: -384.494
Base-Backbone interact. energy: 1.485
local terms energy: -366.883996
where:
bonds (distance) C4'-P energy: -65.869
bonds (distance) P-C4' energy: -61.725
flat angles C4'-P-C4' energy: -89.684
flat angles P-C4'-P energy: -46.053
tors. eta vs tors. theta energy: -103.553
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1679.278824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.278824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.832227 (E_RNA)
where:
Base-Base interactions energy: -1200.480
where: short stacking energy: -488.926
Base-Backbone interact. energy: 2.691
local terms energy: -483.043039
where:
bonds (distance) C4'-P energy: -93.883
bonds (distance) P-C4' energy: -83.705
flat angles C4'-P-C4' energy: -106.436
flat angles P-C4'-P energy: -65.350
tors. eta vs tors. theta energy: -133.669
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1623.615865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.615865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.923293 (E_RNA)
where:
Base-Base interactions energy: -1153.267
where: short stacking energy: -480.239
Base-Backbone interact. energy: -2.702
local terms energy: -468.954523
where:
bonds (distance) C4'-P energy: -85.528
bonds (distance) P-C4' energy: -86.172
flat angles C4'-P-C4' energy: -98.256
flat angles P-C4'-P energy: -63.357
tors. eta vs tors. theta energy: -135.641
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1604.122191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.122191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.625366 (E_RNA)
where:
Base-Base interactions energy: -1121.427
where: short stacking energy: -478.916
Base-Backbone interact. energy: -2.205
local terms energy: -481.993997
where:
bonds (distance) C4'-P energy: -94.517
bonds (distance) P-C4' energy: -63.925
flat angles C4'-P-C4' energy: -109.388
flat angles P-C4'-P energy: -72.161
tors. eta vs tors. theta energy: -142.003
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1527.876117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.876117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.125826 (E_RNA)
where:
Base-Base interactions energy: -1068.894
where: short stacking energy: -467.232
Base-Backbone interact. energy: -0.646
local terms energy: -460.585526
where:
bonds (distance) C4'-P energy: -80.825
bonds (distance) P-C4' energy: -79.574
flat angles C4'-P-C4' energy: -104.199
flat angles P-C4'-P energy: -66.021
tors. eta vs tors. theta energy: -129.967
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1445.917716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.917716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.498121 (E_RNA)
where:
Base-Base interactions energy: -1020.281
where: short stacking energy: -422.192
Base-Backbone interact. energy: -2.366
local terms energy: -424.850747
where:
bonds (distance) C4'-P energy: -75.735
bonds (distance) P-C4' energy: -77.626
flat angles C4'-P-C4' energy: -98.943
flat angles P-C4'-P energy: -55.798
tors. eta vs tors. theta energy: -116.748
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -1462.590971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.590971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.126172 (E_RNA)
where:
Base-Base interactions energy: -1034.622
where: short stacking energy: -439.576
Base-Backbone interact. energy: -2.134
local terms energy: -428.370071
where:
bonds (distance) C4'-P energy: -76.593
bonds (distance) P-C4' energy: -78.687
flat angles C4'-P-C4' energy: -89.074
flat angles P-C4'-P energy: -56.075
tors. eta vs tors. theta energy: -127.941
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -1374.461877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.461877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.271552 (E_RNA)
where:
Base-Base interactions energy: -970.415
where: short stacking energy: -399.920
Base-Backbone interact. energy: -1.929
local terms energy: -403.927632
where:
bonds (distance) C4'-P energy: -67.972
bonds (distance) P-C4' energy: -74.617
flat angles C4'-P-C4' energy: -91.653
flat angles P-C4'-P energy: -67.828
tors. eta vs tors. theta energy: -101.858
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -1324.521668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.521668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.983764 (E_RNA)
where:
Base-Base interactions energy: -944.583
where: short stacking energy: -370.335
Base-Backbone interact. energy: -1.472
local terms energy: -380.928747
where:
bonds (distance) C4'-P energy: -57.826
bonds (distance) P-C4' energy: -77.410
flat angles C4'-P-C4' energy: -91.789
flat angles P-C4'-P energy: -53.432
tors. eta vs tors. theta energy: -100.471
Dist. restrs. and SS energy: 2.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -1284.402338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.402338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.602416 (E_RNA)
where:
Base-Base interactions energy: -909.500
where: short stacking energy: -367.782
Base-Backbone interact. energy: -0.100
local terms energy: -377.001788
where:
bonds (distance) C4'-P energy: -65.301
bonds (distance) P-C4' energy: -67.467
flat angles C4'-P-C4' energy: -86.055
flat angles P-C4'-P energy: -57.810
tors. eta vs tors. theta energy: -100.368
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -1209.392954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.392954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.171480 (E_RNA)
where:
Base-Base interactions energy: -873.866
where: short stacking energy: -342.737
Base-Backbone interact. energy: 1.746
local terms energy: -340.051025
where:
bonds (distance) C4'-P energy: -60.938
bonds (distance) P-C4' energy: -60.715
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -48.118
tors. eta vs tors. theta energy: -91.925
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1696.036417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.021308 (E_RNA)
where:
Base-Base interactions energy: -1220.423
where: short stacking energy: -497.793
Base-Backbone interact. energy: 6.080
local terms energy: -483.678376
where:
bonds (distance) C4'-P energy: -84.630
bonds (distance) P-C4' energy: -84.881
flat angles C4'-P-C4' energy: -104.798
flat angles P-C4'-P energy: -68.943
tors. eta vs tors. theta energy: -140.427
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1635.636166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.636166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.281897 (E_RNA)
where:
Base-Base interactions energy: -1148.360
where: short stacking energy: -503.228
Base-Backbone interact. energy: -0.113
local terms energy: -488.809231
where:
bonds (distance) C4'-P energy: -89.944
bonds (distance) P-C4' energy: -93.619
flat angles C4'-P-C4' energy: -95.531
flat angles P-C4'-P energy: -69.834
tors. eta vs tors. theta energy: -139.880
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1608.889797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.889797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.151183 (E_RNA)
where:
Base-Base interactions energy: -1132.489
where: short stacking energy: -474.350
Base-Backbone interact. energy: -0.039
local terms energy: -478.623044
where:
bonds (distance) C4'-P energy: -100.679
bonds (distance) P-C4' energy: -74.313
flat angles C4'-P-C4' energy: -101.184
flat angles P-C4'-P energy: -64.071
tors. eta vs tors. theta energy: -138.376
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1517.800932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.800932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.288517 (E_RNA)
where:
Base-Base interactions energy: -1048.158
where: short stacking energy: -460.563
Base-Backbone interact. energy: -1.251
local terms energy: -470.879546
where:
bonds (distance) C4'-P energy: -80.426
bonds (distance) P-C4' energy: -87.348
flat angles C4'-P-C4' energy: -100.544
flat angles P-C4'-P energy: -72.588
tors. eta vs tors. theta energy: -129.974
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1453.550123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.550123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.927150 (E_RNA)
where:
Base-Base interactions energy: -1013.462
where: short stacking energy: -427.088
Base-Backbone interact. energy: -0.253
local terms energy: -442.212113
where:
bonds (distance) C4'-P energy: -81.760
bonds (distance) P-C4' energy: -83.989
flat angles C4'-P-C4' energy: -92.118
flat angles P-C4'-P energy: -64.606
tors. eta vs tors. theta energy: -119.739
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1442.657656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.657656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.606832 (E_RNA)
where:
Base-Base interactions energy: -1025.017
where: short stacking energy: -427.372
Base-Backbone interact. energy: -0.596
local terms energy: -417.993760
where:
bonds (distance) C4'-P energy: -80.916
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -93.281
flat angles P-C4'-P energy: -55.465
tors. eta vs tors. theta energy: -117.136
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -1348.327616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.327616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.134219 (E_RNA)
where:
Base-Base interactions energy: -962.240
where: short stacking energy: -400.308
Base-Backbone interact. energy: 0.591
local terms energy: -388.485080
where:
bonds (distance) C4'-P energy: -62.303
bonds (distance) P-C4' energy: -82.400
flat angles C4'-P-C4' energy: -88.527
flat angles P-C4'-P energy: -45.043
tors. eta vs tors. theta energy: -110.213
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -1345.473935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.473935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.031897 (E_RNA)
where:
Base-Base interactions energy: -970.276
where: short stacking energy: -386.533
Base-Backbone interact. energy: -1.335
local terms energy: -376.421025
where:
bonds (distance) C4'-P energy: -77.765
bonds (distance) P-C4' energy: -59.030
flat angles C4'-P-C4' energy: -91.002
flat angles P-C4'-P energy: -53.178
tors. eta vs tors. theta energy: -95.446
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -1289.529041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.529041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.395223 (E_RNA)
where:
Base-Base interactions energy: -891.418
where: short stacking energy: -364.349
Base-Backbone interact. energy: -1.559
local terms energy: -399.417532
where:
bonds (distance) C4'-P energy: -81.389
bonds (distance) P-C4' energy: -81.894
flat angles C4'-P-C4' energy: -93.161
flat angles P-C4'-P energy: -49.393
tors. eta vs tors. theta energy: -93.580
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -1273.920149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.920149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.956625 (E_RNA)
where:
Base-Base interactions energy: -893.759
where: short stacking energy: -388.618
Base-Backbone interact. energy: 2.157
local terms energy: -384.354566
where:
bonds (distance) C4'-P energy: -76.825
bonds (distance) P-C4' energy: -69.611
flat angles C4'-P-C4' energy: -81.629
flat angles P-C4'-P energy: -56.291
tors. eta vs tors. theta energy: -100.000
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1695.839271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.839271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.158453 (E_RNA)
where:
Base-Base interactions energy: -1208.057
where: short stacking energy: -494.607
Base-Backbone interact. energy: 0.421
local terms energy: -489.522924
where:
bonds (distance) C4'-P energy: -83.398
bonds (distance) P-C4' energy: -92.915
flat angles C4'-P-C4' energy: -105.902
flat angles P-C4'-P energy: -67.730
tors. eta vs tors. theta energy: -139.578
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1650.316534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.316534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.775705 (E_RNA)
where:
Base-Base interactions energy: -1162.341
where: short stacking energy: -470.246
Base-Backbone interact. energy: 0.163
local terms energy: -490.597542
where:
bonds (distance) C4'-P energy: -80.332
bonds (distance) P-C4' energy: -102.740
flat angles C4'-P-C4' energy: -95.689
flat angles P-C4'-P energy: -74.883
tors. eta vs tors. theta energy: -136.954
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1623.806612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.806612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.756371 (E_RNA)
where:
Base-Base interactions energy: -1138.229
where: short stacking energy: -488.072
Base-Backbone interact. energy: -2.033
local terms energy: -484.494723
where:
bonds (distance) C4'-P energy: -88.321
bonds (distance) P-C4' energy: -90.946
flat angles C4'-P-C4' energy: -103.787
flat angles P-C4'-P energy: -60.982
tors. eta vs tors. theta energy: -140.459
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1526.476412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.476412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.697747 (E_RNA)
where:
Base-Base interactions energy: -1060.092
where: short stacking energy: -446.411
Base-Backbone interact. energy: -2.131
local terms energy: -466.474780
where:
bonds (distance) C4'-P energy: -82.848
bonds (distance) P-C4' energy: -90.232
flat angles C4'-P-C4' energy: -99.829
flat angles P-C4'-P energy: -66.878
tors. eta vs tors. theta energy: -126.688
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1449.987896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.987896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.689976 (E_RNA)
where:
Base-Base interactions energy: -1015.479
where: short stacking energy: -438.553
Base-Backbone interact. energy: 0.128
local terms energy: -436.339254
where:
bonds (distance) C4'-P energy: -82.642
bonds (distance) P-C4' energy: -82.864
flat angles C4'-P-C4' energy: -90.149
flat angles P-C4'-P energy: -50.513
tors. eta vs tors. theta energy: -130.172
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1386.326614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.326614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.424227 (E_RNA)
where:
Base-Base interactions energy: -985.976
where: short stacking energy: -428.352
Base-Backbone interact. energy: -1.507
local terms energy: -401.941737
where:
bonds (distance) C4'-P energy: -57.986
bonds (distance) P-C4' energy: -71.427
flat angles C4'-P-C4' energy: -93.434
flat angles P-C4'-P energy: -64.335
tors. eta vs tors. theta energy: -114.760
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -1371.402965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.402965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.033895 (E_RNA)
where:
Base-Base interactions energy: -1002.396
where: short stacking energy: -422.872
Base-Backbone interact. energy: -2.240
local terms energy: -368.397854
where:
bonds (distance) C4'-P energy: -73.054
bonds (distance) P-C4' energy: -54.262
flat angles C4'-P-C4' energy: -90.236
flat angles P-C4'-P energy: -44.705
tors. eta vs tors. theta energy: -106.140
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -1310.910654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.910654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.423061 (E_RNA)
where:
Base-Base interactions energy: -902.782
where: short stacking energy: -380.059
Base-Backbone interact. energy: -2.714
local terms energy: -407.927164
where:
bonds (distance) C4'-P energy: -74.212
bonds (distance) P-C4' energy: -84.464
flat angles C4'-P-C4' energy: -84.120
flat angles P-C4'-P energy: -62.946
tors. eta vs tors. theta energy: -102.185
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -1299.600591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.600591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.315111 (E_RNA)
where:
Base-Base interactions energy: -932.048
where: short stacking energy: -376.063
Base-Backbone interact. energy: -2.592
local terms energy: -367.674451
where:
bonds (distance) C4'-P energy: -71.860
bonds (distance) P-C4' energy: -65.992
flat angles C4'-P-C4' energy: -81.948
flat angles P-C4'-P energy: -60.173
tors. eta vs tors. theta energy: -87.702
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -1241.562476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.562476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.989506 (E_RNA)
where:
Base-Base interactions energy: -871.784
where: short stacking energy: -376.784
Base-Backbone interact. energy: 0.011
local terms energy: -375.216462
where:
bonds (distance) C4'-P energy: -69.972
bonds (distance) P-C4' energy: -69.473
flat angles C4'-P-C4' energy: -70.647
flat angles P-C4'-P energy: -62.293
tors. eta vs tors. theta energy: -102.831
Dist. restrs. and SS energy: 5.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1693.122396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.122396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.652819 (E_RNA)
where:
Base-Base interactions energy: -1208.066
where: short stacking energy: -510.999
Base-Backbone interact. energy: -0.863
local terms energy: -486.723070
where:
bonds (distance) C4'-P energy: -82.906
bonds (distance) P-C4' energy: -84.383
flat angles C4'-P-C4' energy: -111.952
flat angles P-C4'-P energy: -68.203
tors. eta vs tors. theta energy: -139.280
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1638.538276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.538276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.388307 (E_RNA)
where:
Base-Base interactions energy: -1133.279
where: short stacking energy: -491.446
Base-Backbone interact. energy: -0.977
local terms energy: -507.131767
where:
bonds (distance) C4'-P energy: -99.248
bonds (distance) P-C4' energy: -83.117
flat angles C4'-P-C4' energy: -99.832
flat angles P-C4'-P energy: -79.832
tors. eta vs tors. theta energy: -145.103
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1614.563946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.563946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.386542 (E_RNA)
where:
Base-Base interactions energy: -1131.684
where: short stacking energy: -482.582
Base-Backbone interact. energy: -1.857
local terms energy: -481.845441
where:
bonds (distance) C4'-P energy: -82.287
bonds (distance) P-C4' energy: -82.773
flat angles C4'-P-C4' energy: -103.786
flat angles P-C4'-P energy: -73.612
tors. eta vs tors. theta energy: -139.387
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1524.270598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.414009 (E_RNA)
where:
Base-Base interactions energy: -1074.261
where: short stacking energy: -459.806
Base-Backbone interact. energy: 2.880
local terms energy: -455.032512
where:
bonds (distance) C4'-P energy: -90.402
bonds (distance) P-C4' energy: -69.770
flat angles C4'-P-C4' energy: -99.640
flat angles P-C4'-P energy: -73.775
tors. eta vs tors. theta energy: -121.445
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1437.887898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.887898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.619624 (E_RNA)
where:
Base-Base interactions energy: -1018.091
where: short stacking energy: -418.342
Base-Backbone interact. energy: -1.661
local terms energy: -419.866966
where:
bonds (distance) C4'-P energy: -70.517
bonds (distance) P-C4' energy: -81.359
flat angles C4'-P-C4' energy: -99.437
flat angles P-C4'-P energy: -58.280
tors. eta vs tors. theta energy: -110.274
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1446.443785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.443785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.868974 (E_RNA)
where:
Base-Base interactions energy: -1023.244
where: short stacking energy: -452.921
Base-Backbone interact. energy: -0.328
local terms energy: -424.296864
where:
bonds (distance) C4'-P energy: -75.515
bonds (distance) P-C4' energy: -73.743
flat angles C4'-P-C4' energy: -85.887
flat angles P-C4'-P energy: -68.420
tors. eta vs tors. theta energy: -120.731
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -1362.024136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.024136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.387500 (E_RNA)
where:
Base-Base interactions energy: -933.070
where: short stacking energy: -415.724
Base-Backbone interact. energy: -0.909
local terms energy: -430.408559
where:
bonds (distance) C4'-P energy: -67.307
bonds (distance) P-C4' energy: -87.818
flat angles C4'-P-C4' energy: -101.005
flat angles P-C4'-P energy: -63.677
tors. eta vs tors. theta energy: -110.601
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -1311.006532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.006532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.160787 (E_RNA)
where:
Base-Base interactions energy: -916.437
where: short stacking energy: -375.596
Base-Backbone interact. energy: -1.792
local terms energy: -394.931677
where:
bonds (distance) C4'-P energy: -79.013
bonds (distance) P-C4' energy: -81.759
flat angles C4'-P-C4' energy: -96.094
flat angles P-C4'-P energy: -48.361
tors. eta vs tors. theta energy: -89.705
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -1269.500945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.500945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.963447 (E_RNA)
where:
Base-Base interactions energy: -871.468
where: short stacking energy: -347.544
Base-Backbone interact. energy: -1.322
local terms energy: -399.172723
where:
bonds (distance) C4'-P energy: -76.968
bonds (distance) P-C4' energy: -83.844
flat angles C4'-P-C4' energy: -81.665
flat angles P-C4'-P energy: -64.928
tors. eta vs tors. theta energy: -91.768
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -1226.864206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.864206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.283180 (E_RNA)
where:
Base-Base interactions energy: -884.148
where: short stacking energy: -368.212
Base-Backbone interact. energy: -1.561
local terms energy: -345.574162
where:
bonds (distance) C4'-P energy: -60.231
bonds (distance) P-C4' energy: -55.205
flat angles C4'-P-C4' energy: -78.114
flat angles P-C4'-P energy: -43.632
tors. eta vs tors. theta energy: -108.393
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1684.583285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.996518 (E_RNA)
where:
Base-Base interactions energy: -1178.538
where: short stacking energy: -502.063
Base-Backbone interact. energy: -2.922
local terms energy: -505.536808
where:
bonds (distance) C4'-P energy: -93.517
bonds (distance) P-C4' energy: -90.303
flat angles C4'-P-C4' energy: -106.610
flat angles P-C4'-P energy: -73.953
tors. eta vs tors. theta energy: -141.154
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1632.787883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.787883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.161077 (E_RNA)
where:
Base-Base interactions energy: -1131.031
where: short stacking energy: -479.097
Base-Backbone interact. energy: -3.417
local terms energy: -500.712877
where:
bonds (distance) C4'-P energy: -88.350
bonds (distance) P-C4' energy: -85.638
flat angles C4'-P-C4' energy: -108.972
flat angles P-C4'-P energy: -67.573
tors. eta vs tors. theta energy: -150.179
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1612.294813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.294813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.903576 (E_RNA)
where:
Base-Base interactions energy: -1137.037
where: short stacking energy: -484.303
Base-Backbone interact. energy: 0.855
local terms energy: -477.721196
where:
bonds (distance) C4'-P energy: -81.925
bonds (distance) P-C4' energy: -83.187
flat angles C4'-P-C4' energy: -108.499
flat angles P-C4'-P energy: -67.525
tors. eta vs tors. theta energy: -136.584
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1489.558520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.558520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.794082 (E_RNA)
where:
Base-Base interactions energy: -1038.668
where: short stacking energy: -455.833
Base-Backbone interact. energy: -0.868
local terms energy: -451.257522
where:
bonds (distance) C4'-P energy: -81.174
bonds (distance) P-C4' energy: -87.788
flat angles C4'-P-C4' energy: -99.869
flat angles P-C4'-P energy: -53.483
tors. eta vs tors. theta energy: -128.944
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1506.292808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.292808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.048500 (E_RNA)
where:
Base-Base interactions energy: -1055.691
where: short stacking energy: -450.858
Base-Backbone interact. energy: -2.170
local terms energy: -451.187599
where:
bonds (distance) C4'-P energy: -80.352
bonds (distance) P-C4' energy: -86.773
flat angles C4'-P-C4' energy: -98.245
flat angles P-C4'-P energy: -60.999
tors. eta vs tors. theta energy: -124.819
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -1416.285260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.285260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.606433 (E_RNA)
where:
Base-Base interactions energy: -982.817
where: short stacking energy: -391.743
Base-Backbone interact. energy: -2.582
local terms energy: -432.207334
where:
bonds (distance) C4'-P energy: -79.582
bonds (distance) P-C4' energy: -85.786
flat angles C4'-P-C4' energy: -90.813
flat angles P-C4'-P energy: -60.395
tors. eta vs tors. theta energy: -115.631
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1331.794286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.794286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.267656 (E_RNA)
where:
Base-Base interactions energy: -932.629
where: short stacking energy: -369.388
Base-Backbone interact. energy: 0.369
local terms energy: -401.007942
where:
bonds (distance) C4'-P energy: -84.629
bonds (distance) P-C4' energy: -84.211
flat angles C4'-P-C4' energy: -93.288
flat angles P-C4'-P energy: -57.503
tors. eta vs tors. theta energy: -81.377
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -1343.206775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.206775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.422198 (E_RNA)
where:
Base-Base interactions energy: -942.764
where: short stacking energy: -390.057
Base-Backbone interact. energy: -1.100
local terms energy: -401.558549
where:
bonds (distance) C4'-P energy: -73.131
bonds (distance) P-C4' energy: -86.643
flat angles C4'-P-C4' energy: -84.876
flat angles P-C4'-P energy: -52.906
tors. eta vs tors. theta energy: -104.003
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -1276.170121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.170121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.452102 (E_RNA)
where:
Base-Base interactions energy: -901.033
where: short stacking energy: -353.154
Base-Backbone interact. energy: 1.549
local terms energy: -378.968040
where:
bonds (distance) C4'-P energy: -79.813
bonds (distance) P-C4' energy: -64.685
flat angles C4'-P-C4' energy: -81.662
flat angles P-C4'-P energy: -55.187
tors. eta vs tors. theta energy: -97.622
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -1248.335686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.335686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.820924 (E_RNA)
where:
Base-Base interactions energy: -875.808
where: short stacking energy: -346.527
Base-Backbone interact. energy: -1.741
local terms energy: -373.271559
where:
bonds (distance) C4'-P energy: -64.709
bonds (distance) P-C4' energy: -80.224
flat angles C4'-P-C4' energy: -77.345
flat angles P-C4'-P energy: -51.014
tors. eta vs tors. theta energy: -99.980
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1686.320676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.320676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.439015 (E_RNA)
where:
Base-Base interactions energy: -1204.885
where: short stacking energy: -499.909
Base-Backbone interact. energy: 0.807
local terms energy: -484.360528
where:
bonds (distance) C4'-P energy: -87.717
bonds (distance) P-C4' energy: -81.366
flat angles C4'-P-C4' energy: -111.324
flat angles P-C4'-P energy: -61.918
tors. eta vs tors. theta energy: -142.036
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1647.359429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.359429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.346408 (E_RNA)
where:
Base-Base interactions energy: -1149.623
where: short stacking energy: -484.038
Base-Backbone interact. energy: -3.372
local terms energy: -496.351514
where:
bonds (distance) C4'-P energy: -90.998
bonds (distance) P-C4' energy: -85.477
flat angles C4'-P-C4' energy: -104.471
flat angles P-C4'-P energy: -76.014
tors. eta vs tors. theta energy: -139.392
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1622.363198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.363198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.277180 (E_RNA)
where:
Base-Base interactions energy: -1138.349
where: short stacking energy: -483.822
Base-Backbone interact. energy: -0.658
local terms energy: -485.270243
where:
bonds (distance) C4'-P energy: -87.111
bonds (distance) P-C4' energy: -93.496
flat angles C4'-P-C4' energy: -92.144
flat angles P-C4'-P energy: -66.265
tors. eta vs tors. theta energy: -146.254
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1516.252956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.252956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.330161 (E_RNA)
where:
Base-Base interactions energy: -1064.843
where: short stacking energy: -453.195
Base-Backbone interact. energy: 1.118
local terms energy: -454.604537
where:
bonds (distance) C4'-P energy: -80.548
bonds (distance) P-C4' energy: -82.188
flat angles C4'-P-C4' energy: -104.088
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -130.736
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1483.940249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.940249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.864467 (E_RNA)
where:
Base-Base interactions energy: -1024.356
where: short stacking energy: -444.424
Base-Backbone interact. energy: -0.996
local terms energy: -460.511648
where:
bonds (distance) C4'-P energy: -74.465
bonds (distance) P-C4' energy: -95.489
flat angles C4'-P-C4' energy: -95.851
flat angles P-C4'-P energy: -66.732
tors. eta vs tors. theta energy: -127.974
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1382.996326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.996326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.883833 (E_RNA)
where:
Base-Base interactions energy: -959.807
where: short stacking energy: -395.571
Base-Backbone interact. energy: -1.072
local terms energy: -425.005758
where:
bonds (distance) C4'-P energy: -79.375
bonds (distance) P-C4' energy: -86.384
flat angles C4'-P-C4' energy: -90.381
flat angles P-C4'-P energy: -61.405
tors. eta vs tors. theta energy: -107.461
Dist. restrs. and SS energy: 2.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1338.381395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.381395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.202349 (E_RNA)
where:
Base-Base interactions energy: -938.827
where: short stacking energy: -386.286
Base-Backbone interact. energy: 0.543
local terms energy: -403.918862
where:
bonds (distance) C4'-P energy: -67.481
bonds (distance) P-C4' energy: -77.872
flat angles C4'-P-C4' energy: -95.871
flat angles P-C4'-P energy: -70.412
tors. eta vs tors. theta energy: -92.283
Dist. restrs. and SS energy: 3.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -1337.496056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.496056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.494406 (E_RNA)
where:
Base-Base interactions energy: -951.754
where: short stacking energy: -392.292
Base-Backbone interact. energy: 0.768
local terms energy: -390.508542
where:
bonds (distance) C4'-P energy: -78.449
bonds (distance) P-C4' energy: -76.880
flat angles C4'-P-C4' energy: -77.990
flat angles P-C4'-P energy: -51.968
tors. eta vs tors. theta energy: -105.221
Dist. restrs. and SS energy: 3.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -1301.197867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.197867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.145755 (E_RNA)
where:
Base-Base interactions energy: -921.208
where: short stacking energy: -369.324
Base-Backbone interact. energy: -0.141
local terms energy: -381.796097
where:
bonds (distance) C4'-P energy: -79.256
bonds (distance) P-C4' energy: -83.440
flat angles C4'-P-C4' energy: -71.542
flat angles P-C4'-P energy: -52.562
tors. eta vs tors. theta energy: -94.997
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -1209.897293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.897293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.512447 (E_RNA)
where:
Base-Base interactions energy: -848.810
where: short stacking energy: -354.742
Base-Backbone interact. energy: -1.196
local terms energy: -364.506766
where:
bonds (distance) C4'-P energy: -84.285
bonds (distance) P-C4' energy: -73.196
flat angles C4'-P-C4' energy: -94.486
flat angles P-C4'-P energy: -36.742
tors. eta vs tors. theta energy: -75.797
Dist. restrs. and SS energy: 4.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1687.807111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.807111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.049048 (E_RNA)
where:
Base-Base interactions energy: -1195.149
where: short stacking energy: -509.031
Base-Backbone interact. energy: -4.131
local terms energy: -489.768950
where:
bonds (distance) C4'-P energy: -92.440
bonds (distance) P-C4' energy: -84.922
flat angles C4'-P-C4' energy: -99.416
flat angles P-C4'-P energy: -72.415
tors. eta vs tors. theta energy: -140.576
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1626.786579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.786579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.094075 (E_RNA)
where:
Base-Base interactions energy: -1120.236
where: short stacking energy: -476.846
Base-Backbone interact. energy: -2.418
local terms energy: -506.439563
where:
bonds (distance) C4'-P energy: -99.640
bonds (distance) P-C4' energy: -91.716
flat angles C4'-P-C4' energy: -104.962
flat angles P-C4'-P energy: -73.237
tors. eta vs tors. theta energy: -136.885
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1629.655948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.655948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.577352 (E_RNA)
where:
Base-Base interactions energy: -1139.060
where: short stacking energy: -479.237
Base-Backbone interact. energy: -1.072
local terms energy: -491.445350
where:
bonds (distance) C4'-P energy: -90.471
bonds (distance) P-C4' energy: -91.718
flat angles C4'-P-C4' energy: -100.577
flat angles P-C4'-P energy: -68.839
tors. eta vs tors. theta energy: -139.841
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1488.882295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.882295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.865002 (E_RNA)
where:
Base-Base interactions energy: -1043.999
where: short stacking energy: -443.764
Base-Backbone interact. energy: 2.182
local terms energy: -449.048897
where:
bonds (distance) C4'-P energy: -74.622
bonds (distance) P-C4' energy: -89.254
flat angles C4'-P-C4' energy: -98.438
flat angles P-C4'-P energy: -59.298
tors. eta vs tors. theta energy: -127.437
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1462.975023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.975023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.751768 (E_RNA)
where:
Base-Base interactions energy: -1022.016
where: short stacking energy: -449.636
Base-Backbone interact. energy: -1.946
local terms energy: -440.789758
where:
bonds (distance) C4'-P energy: -77.141
bonds (distance) P-C4' energy: -87.927
flat angles C4'-P-C4' energy: -104.317
flat angles P-C4'-P energy: -56.380
tors. eta vs tors. theta energy: -115.025
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1411.500194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.500194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.255635 (E_RNA)
where:
Base-Base interactions energy: -974.279
where: short stacking energy: -415.133
Base-Backbone interact. energy: -1.143
local terms energy: -438.833034
where:
bonds (distance) C4'-P energy: -82.816
bonds (distance) P-C4' energy: -89.903
flat angles C4'-P-C4' energy: -97.773
flat angles P-C4'-P energy: -56.555
tors. eta vs tors. theta energy: -111.786
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1353.756967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.756967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.929060 (E_RNA)
where:
Base-Base interactions energy: -941.821
where: short stacking energy: -391.375
Base-Backbone interact. energy: 0.369
local terms energy: -413.477288
where:
bonds (distance) C4'-P energy: -79.306
bonds (distance) P-C4' energy: -81.605
flat angles C4'-P-C4' energy: -83.464
flat angles P-C4'-P energy: -66.831
tors. eta vs tors. theta energy: -102.271
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -1331.705514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.705514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.321641 (E_RNA)
where:
Base-Base interactions energy: -945.484
where: short stacking energy: -378.343
Base-Backbone interact. energy: -0.085
local terms energy: -388.752951
where:
bonds (distance) C4'-P energy: -73.139
bonds (distance) P-C4' energy: -76.757
flat angles C4'-P-C4' energy: -84.940
flat angles P-C4'-P energy: -56.665
tors. eta vs tors. theta energy: -97.253
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -1259.871514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.871514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.092428 (E_RNA)
where:
Base-Base interactions energy: -899.223
where: short stacking energy: -374.958
Base-Backbone interact. energy: 1.866
local terms energy: -367.735649
where:
bonds (distance) C4'-P energy: -80.144
bonds (distance) P-C4' energy: -71.667
flat angles C4'-P-C4' energy: -82.305
flat angles P-C4'-P energy: -50.977
tors. eta vs tors. theta energy: -82.644
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -1221.967070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.967070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.851799 (E_RNA)
where:
Base-Base interactions energy: -883.732
where: short stacking energy: -366.617
Base-Backbone interact. energy: 5.504
local terms energy: -346.623838
where:
bonds (distance) C4'-P energy: -64.720
bonds (distance) P-C4' energy: -73.736
flat angles C4'-P-C4' energy: -78.865
flat angles P-C4'-P energy: -50.512
tors. eta vs tors. theta energy: -78.790
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1704.491807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.491807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.150470 (E_RNA)
where:
Base-Base interactions energy: -1212.860
where: short stacking energy: -498.356
Base-Backbone interact. energy: -0.780
local terms energy: -492.510976
where:
bonds (distance) C4'-P energy: -95.183
bonds (distance) P-C4' energy: -91.130
flat angles C4'-P-C4' energy: -101.639
flat angles P-C4'-P energy: -64.305
tors. eta vs tors. theta energy: -140.253
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1653.636905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.636905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.896847 (E_RNA)
where:
Base-Base interactions energy: -1160.627
where: short stacking energy: -496.527
Base-Backbone interact. energy: 2.080
local terms energy: -496.349940
where:
bonds (distance) C4'-P energy: -88.631
bonds (distance) P-C4' energy: -88.438
flat angles C4'-P-C4' energy: -94.689
flat angles P-C4'-P energy: -77.567
tors. eta vs tors. theta energy: -147.025
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1620.209449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.209449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.884065 (E_RNA)
where:
Base-Base interactions energy: -1134.734
where: short stacking energy: -471.474
Base-Backbone interact. energy: -0.683
local terms energy: -486.466943
where:
bonds (distance) C4'-P energy: -83.832
bonds (distance) P-C4' energy: -85.646
flat angles C4'-P-C4' energy: -104.569
flat angles P-C4'-P energy: -75.444
tors. eta vs tors. theta energy: -136.976
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1489.696532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.696532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.926360 (E_RNA)
where:
Base-Base interactions energy: -1049.289
where: short stacking energy: -450.390
Base-Backbone interact. energy: -1.520
local terms energy: -440.116838
where:
bonds (distance) C4'-P energy: -72.046
bonds (distance) P-C4' energy: -87.708
flat angles C4'-P-C4' energy: -86.324
flat angles P-C4'-P energy: -69.723
tors. eta vs tors. theta energy: -124.315
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1495.675762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.675762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.312395 (E_RNA)
where:
Base-Base interactions energy: -1057.252
where: short stacking energy: -448.499
Base-Backbone interact. energy: -4.365
local terms energy: -435.695590
where:
bonds (distance) C4'-P energy: -63.156
bonds (distance) P-C4' energy: -85.484
flat angles C4'-P-C4' energy: -102.989
flat angles P-C4'-P energy: -63.116
tors. eta vs tors. theta energy: -120.950
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1438.155623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.155623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.042594 (E_RNA)
where:
Base-Base interactions energy: -1013.942
where: short stacking energy: -434.840
Base-Backbone interact. energy: 0.498
local terms energy: -426.598896
where:
bonds (distance) C4'-P energy: -71.958
bonds (distance) P-C4' energy: -70.486
flat angles C4'-P-C4' energy: -100.557
flat angles P-C4'-P energy: -63.008
tors. eta vs tors. theta energy: -120.590
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -1362.672268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.672268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.181435 (E_RNA)
where:
Base-Base interactions energy: -957.193
where: short stacking energy: -396.954
Base-Backbone interact. energy: 0.097
local terms energy: -409.086059
where:
bonds (distance) C4'-P energy: -69.638
bonds (distance) P-C4' energy: -88.507
flat angles C4'-P-C4' energy: -75.006
flat angles P-C4'-P energy: -61.093
tors. eta vs tors. theta energy: -114.843
Dist. restrs. and SS energy: 3.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -1319.670424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.670424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.209770 (E_RNA)
where:
Base-Base interactions energy: -935.195
where: short stacking energy: -385.168
Base-Backbone interact. energy: 1.354
local terms energy: -388.368610
where:
bonds (distance) C4'-P energy: -71.289
bonds (distance) P-C4' energy: -73.569
flat angles C4'-P-C4' energy: -79.053
flat angles P-C4'-P energy: -63.716
tors. eta vs tors. theta energy: -100.741
Dist. restrs. and SS energy: 2.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -1252.299908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.299908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.995781 (E_RNA)
where:
Base-Base interactions energy: -881.649
where: short stacking energy: -369.631
Base-Backbone interact. energy: -0.927
local terms energy: -373.419962
where:
bonds (distance) C4'-P energy: -72.730
bonds (distance) P-C4' energy: -77.307
flat angles C4'-P-C4' energy: -74.694
flat angles P-C4'-P energy: -53.520
tors. eta vs tors. theta energy: -95.169
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -1194.101289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.101289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.331582 (E_RNA)
where:
Base-Base interactions energy: -850.410
where: short stacking energy: -349.328
Base-Backbone interact. energy: -1.647
local terms energy: -343.274634
where:
bonds (distance) C4'-P energy: -60.763
bonds (distance) P-C4' energy: -74.956
flat angles C4'-P-C4' energy: -78.093
flat angles P-C4'-P energy: -35.311
tors. eta vs tors. theta energy: -94.152
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1686.085924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.085924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.573400 (E_RNA)
where:
Base-Base interactions energy: -1179.316
where: short stacking energy: -488.161
Base-Backbone interact. energy: -3.075
local terms energy: -504.182467
where:
bonds (distance) C4'-P energy: -98.763
bonds (distance) P-C4' energy: -97.877
flat angles C4'-P-C4' energy: -101.107
flat angles P-C4'-P energy: -67.933
tors. eta vs tors. theta energy: -138.503
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1677.291871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.291871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.279635 (E_RNA)
where:
Base-Base interactions energy: -1164.099
where: short stacking energy: -495.643
Base-Backbone interact. energy: -2.232
local terms energy: -513.948617
where:
bonds (distance) C4'-P energy: -93.504
bonds (distance) P-C4' energy: -97.694
flat angles C4'-P-C4' energy: -108.746
flat angles P-C4'-P energy: -69.249
tors. eta vs tors. theta energy: -144.756
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1627.827841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.827841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.797046 (E_RNA)
where:
Base-Base interactions energy: -1124.636
where: short stacking energy: -471.721
Base-Backbone interact. energy: -1.288
local terms energy: -503.873161
where:
bonds (distance) C4'-P energy: -84.165
bonds (distance) P-C4' energy: -100.683
flat angles C4'-P-C4' energy: -107.090
flat angles P-C4'-P energy: -72.897
tors. eta vs tors. theta energy: -139.038
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1492.758881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.758881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.051571 (E_RNA)
where:
Base-Base interactions energy: -1040.679
where: short stacking energy: -452.000
Base-Backbone interact. energy: -1.648
local terms energy: -452.724011
where:
bonds (distance) C4'-P energy: -75.691
bonds (distance) P-C4' energy: -75.969
flat angles C4'-P-C4' energy: -101.310
flat angles P-C4'-P energy: -69.781
tors. eta vs tors. theta energy: -129.973
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1448.608992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.991473 (E_RNA)
where:
Base-Base interactions energy: -1009.103
where: short stacking energy: -414.846
Base-Backbone interact. energy: -2.593
local terms energy: -438.295589
where:
bonds (distance) C4'-P energy: -88.372
bonds (distance) P-C4' energy: -87.890
flat angles C4'-P-C4' energy: -89.168
flat angles P-C4'-P energy: -67.098
tors. eta vs tors. theta energy: -105.768
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1444.925305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.925305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.554747 (E_RNA)
where:
Base-Base interactions energy: -1007.321
where: short stacking energy: -422.397
Base-Backbone interact. energy: -1.992
local terms energy: -439.241725
where:
bonds (distance) C4'-P energy: -74.940
bonds (distance) P-C4' energy: -92.477
flat angles C4'-P-C4' energy: -88.269
flat angles P-C4'-P energy: -62.054
tors. eta vs tors. theta energy: -121.501
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1389.251504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.635842 (E_RNA)
where:
Base-Base interactions energy: -963.872
where: short stacking energy: -418.115
Base-Backbone interact. energy: -1.760
local terms energy: -426.003645
where:
bonds (distance) C4'-P energy: -72.935
bonds (distance) P-C4' energy: -85.024
flat angles C4'-P-C4' energy: -96.426
flat angles P-C4'-P energy: -58.193
tors. eta vs tors. theta energy: -113.426
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -1285.604424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.604424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.655570 (E_RNA)
where:
Base-Base interactions energy: -908.942
where: short stacking energy: -383.482
Base-Backbone interact. energy: 2.341
local terms energy: -384.053797
where:
bonds (distance) C4'-P energy: -72.650
bonds (distance) P-C4' energy: -73.039
flat angles C4'-P-C4' energy: -78.848
flat angles P-C4'-P energy: -59.229
tors. eta vs tors. theta energy: -100.288
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -1255.969427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.969427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.145851 (E_RNA)
where:
Base-Base interactions energy: -878.336
where: short stacking energy: -376.247
Base-Backbone interact. energy: -2.530
local terms energy: -378.279482
where:
bonds (distance) C4'-P energy: -65.957
bonds (distance) P-C4' energy: -73.667
flat angles C4'-P-C4' energy: -87.366
flat angles P-C4'-P energy: -54.095
tors. eta vs tors. theta energy: -97.195
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -1225.108947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.108947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.279087 (E_RNA)
where:
Base-Base interactions energy: -853.569
where: short stacking energy: -342.573
Base-Backbone interact. energy: 0.216
local terms energy: -375.926407
where:
bonds (distance) C4'-P energy: -61.544
bonds (distance) P-C4' energy: -74.969
flat angles C4'-P-C4' energy: -91.620
flat angles P-C4'-P energy: -59.820
tors. eta vs tors. theta energy: -87.973
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1705.811486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.811486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.801015 (E_RNA)
where:
Base-Base interactions energy: -1205.902
where: short stacking energy: -518.292
Base-Backbone interact. energy: -1.766
local terms energy: -500.133346
where:
bonds (distance) C4'-P energy: -90.773
bonds (distance) P-C4' energy: -83.283
flat angles C4'-P-C4' energy: -101.720
flat angles P-C4'-P energy: -75.163
tors. eta vs tors. theta energy: -149.194
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1664.863438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.863438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.549417 (E_RNA)
where:
Base-Base interactions energy: -1166.949
where: short stacking energy: -492.610
Base-Backbone interact. energy: -0.190
local terms energy: -499.410105
where:
bonds (distance) C4'-P energy: -80.877
bonds (distance) P-C4' energy: -93.571
flat angles C4'-P-C4' energy: -105.973
flat angles P-C4'-P energy: -71.046
tors. eta vs tors. theta energy: -147.944
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1635.364981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.099207 (E_RNA)
where:
Base-Base interactions energy: -1115.149
where: short stacking energy: -486.943
Base-Backbone interact. energy: -2.755
local terms energy: -519.194878
where:
bonds (distance) C4'-P energy: -98.911
bonds (distance) P-C4' energy: -92.479
flat angles C4'-P-C4' energy: -105.592
flat angles P-C4'-P energy: -77.857
tors. eta vs tors. theta energy: -144.357
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1505.233959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.233959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.600368 (E_RNA)
where:
Base-Base interactions energy: -1057.874
where: short stacking energy: -450.581
Base-Backbone interact. energy: 0.662
local terms energy: -451.387856
where:
bonds (distance) C4'-P energy: -82.565
bonds (distance) P-C4' energy: -83.494
flat angles C4'-P-C4' energy: -88.318
flat angles P-C4'-P energy: -65.283
tors. eta vs tors. theta energy: -131.728
Dist. restrs. and SS energy: 3.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1467.605276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.605276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.560211 (E_RNA)
where:
Base-Base interactions energy: -1027.158
where: short stacking energy: -461.636
Base-Backbone interact. energy: 0.519
local terms energy: -441.921606
where:
bonds (distance) C4'-P energy: -82.811
bonds (distance) P-C4' energy: -79.318
flat angles C4'-P-C4' energy: -94.350
flat angles P-C4'-P energy: -62.188
tors. eta vs tors. theta energy: -123.255
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1434.554166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.554166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.106558 (E_RNA)
where:
Base-Base interactions energy: -1010.853
where: short stacking energy: -430.830
Base-Backbone interact. energy: -0.701
local terms energy: -424.552273
where:
bonds (distance) C4'-P energy: -72.409
bonds (distance) P-C4' energy: -78.389
flat angles C4'-P-C4' energy: -104.760
flat angles P-C4'-P energy: -49.142
tors. eta vs tors. theta energy: -119.852
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -1356.273597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.032916 (E_RNA)
where:
Base-Base interactions energy: -963.556
where: short stacking energy: -404.591
Base-Backbone interact. energy: 1.304
local terms energy: -396.781680
where:
bonds (distance) C4'-P energy: -70.565
bonds (distance) P-C4' energy: -85.438
flat angles C4'-P-C4' energy: -81.301
flat angles P-C4'-P energy: -49.058
tors. eta vs tors. theta energy: -110.420
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1275.177512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.177512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.315845 (E_RNA)
where:
Base-Base interactions energy: -898.150
where: short stacking energy: -377.636
Base-Backbone interact. energy: -1.998
local terms energy: -381.168338
where:
bonds (distance) C4'-P energy: -79.723
bonds (distance) P-C4' energy: -67.976
flat angles C4'-P-C4' energy: -90.256
flat angles P-C4'-P energy: -45.398
tors. eta vs tors. theta energy: -97.816
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -1246.748887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.748887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.901289 (E_RNA)
where:
Base-Base interactions energy: -866.324
where: short stacking energy: -336.817
Base-Backbone interact. energy: -1.872
local terms energy: -384.706061
where:
bonds (distance) C4'-P energy: -70.499
bonds (distance) P-C4' energy: -84.406
flat angles C4'-P-C4' energy: -82.392
flat angles P-C4'-P energy: -58.764
tors. eta vs tors. theta energy: -88.646
Dist. restrs. and SS energy: 6.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -1222.050165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.050165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.631169 (E_RNA)
where:
Base-Base interactions energy: -877.145
where: short stacking energy: -352.972
Base-Backbone interact. energy: 2.633
local terms energy: -350.119685
where:
bonds (distance) C4'-P energy: -58.439
bonds (distance) P-C4' energy: -82.556
flat angles C4'-P-C4' energy: -72.794
flat angles P-C4'-P energy: -52.356
tors. eta vs tors. theta energy: -83.975
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1683.154330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.154330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.119291 (E_RNA)
where:
Base-Base interactions energy: -1182.834
where: short stacking energy: -479.622
Base-Backbone interact. energy: -2.565
local terms energy: -500.720363
where:
bonds (distance) C4'-P energy: -93.990
bonds (distance) P-C4' energy: -91.505
flat angles C4'-P-C4' energy: -107.338
flat angles P-C4'-P energy: -73.565
tors. eta vs tors. theta energy: -134.322
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1646.786669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.786669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.879058 (E_RNA)
where:
Base-Base interactions energy: -1160.406
where: short stacking energy: -494.499
Base-Backbone interact. energy: -2.576
local terms energy: -484.896920
where:
bonds (distance) C4'-P energy: -84.098
bonds (distance) P-C4' energy: -87.850
flat angles C4'-P-C4' energy: -104.131
flat angles P-C4'-P energy: -63.439
tors. eta vs tors. theta energy: -145.379
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1618.511501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.511501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.062012 (E_RNA)
where:
Base-Base interactions energy: -1140.507
where: short stacking energy: -497.154
Base-Backbone interact. energy: 0.298
local terms energy: -480.853270
where:
bonds (distance) C4'-P energy: -73.512
bonds (distance) P-C4' energy: -86.893
flat angles C4'-P-C4' energy: -110.447
flat angles P-C4'-P energy: -65.155
tors. eta vs tors. theta energy: -144.846
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1511.200936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.200936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.304399 (E_RNA)
where:
Base-Base interactions energy: -1059.041
where: short stacking energy: -449.815
Base-Backbone interact. energy: -2.433
local terms energy: -451.830344
where:
bonds (distance) C4'-P energy: -82.796
bonds (distance) P-C4' energy: -91.960
flat angles C4'-P-C4' energy: -93.089
flat angles P-C4'-P energy: -59.326
tors. eta vs tors. theta energy: -124.658
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1455.273446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.273446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.000930 (E_RNA)
where:
Base-Base interactions energy: -1030.039
where: short stacking energy: -442.101
Base-Backbone interact. energy: -2.538
local terms energy: -424.423864
where:
bonds (distance) C4'-P energy: -72.869
bonds (distance) P-C4' energy: -78.460
flat angles C4'-P-C4' energy: -93.648
flat angles P-C4'-P energy: -66.986
tors. eta vs tors. theta energy: -112.461
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1442.387353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.800398 (E_RNA)
where:
Base-Base interactions energy: -1017.346
where: short stacking energy: -427.073
Base-Backbone interact. energy: 0.658
local terms energy: -428.112516
where:
bonds (distance) C4'-P energy: -77.803
bonds (distance) P-C4' energy: -78.738
flat angles C4'-P-C4' energy: -99.789
flat angles P-C4'-P energy: -52.543
tors. eta vs tors. theta energy: -119.240
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1392.520739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.520739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.861617 (E_RNA)
where:
Base-Base interactions energy: -1001.701
where: short stacking energy: -415.161
Base-Backbone interact. energy: -0.667
local terms energy: -393.493713
where:
bonds (distance) C4'-P energy: -68.780
bonds (distance) P-C4' energy: -71.278
flat angles C4'-P-C4' energy: -81.071
flat angles P-C4'-P energy: -52.402
tors. eta vs tors. theta energy: -119.962
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1289.581886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.581886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.679531 (E_RNA)
where:
Base-Base interactions energy: -891.602
where: short stacking energy: -371.322
Base-Backbone interact. energy: -1.713
local terms energy: -399.365002
where:
bonds (distance) C4'-P energy: -84.374
bonds (distance) P-C4' energy: -66.808
flat angles C4'-P-C4' energy: -93.759
flat angles P-C4'-P energy: -58.308
tors. eta vs tors. theta energy: -96.115
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -1231.341913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.840747 (E_RNA)
where:
Base-Base interactions energy: -885.655
where: short stacking energy: -369.369
Base-Backbone interact. energy: -1.553
local terms energy: -352.632183
where:
bonds (distance) C4'-P energy: -63.613
bonds (distance) P-C4' energy: -76.429
flat angles C4'-P-C4' energy: -79.399
flat angles P-C4'-P energy: -36.766
tors. eta vs tors. theta energy: -96.425
Dist. restrs. and SS energy: 8.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -1237.943863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.943863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.779423 (E_RNA)
where:
Base-Base interactions energy: -888.290
where: short stacking energy: -366.217
Base-Backbone interact. energy: -0.432
local terms energy: -355.056640
where:
bonds (distance) C4'-P energy: -74.828
bonds (distance) P-C4' energy: -58.416
flat angles C4'-P-C4' energy: -76.213
flat angles P-C4'-P energy: -48.195
tors. eta vs tors. theta energy: -97.405
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1677.932551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.932551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.819775 (E_RNA)
where:
Base-Base interactions energy: -1179.158
where: short stacking energy: -510.721
Base-Backbone interact. energy: -3.788
local terms energy: -497.873680
where:
bonds (distance) C4'-P energy: -93.068
bonds (distance) P-C4' energy: -79.081
flat angles C4'-P-C4' energy: -104.262
flat angles P-C4'-P energy: -70.557
tors. eta vs tors. theta energy: -150.906
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1681.288596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.288596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.910167 (E_RNA)
where:
Base-Base interactions energy: -1201.414
where: short stacking energy: -502.023
Base-Backbone interact. energy: 1.885
local terms energy: -484.380761
where:
bonds (distance) C4'-P energy: -79.289
bonds (distance) P-C4' energy: -92.147
flat angles C4'-P-C4' energy: -93.487
flat angles P-C4'-P energy: -73.057
tors. eta vs tors. theta energy: -146.400
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1577.710356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.710356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.422490 (E_RNA)
where:
Base-Base interactions energy: -1112.019
where: short stacking energy: -465.196
Base-Backbone interact. energy: -3.360
local terms energy: -464.043518
where:
bonds (distance) C4'-P energy: -69.308
bonds (distance) P-C4' energy: -88.988
flat angles C4'-P-C4' energy: -103.278
flat angles P-C4'-P energy: -67.557
tors. eta vs tors. theta energy: -134.913
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1498.876582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.876582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.510984 (E_RNA)
where:
Base-Base interactions energy: -1043.536
where: short stacking energy: -452.646
Base-Backbone interact. energy: -3.618
local terms energy: -454.357756
where:
bonds (distance) C4'-P energy: -79.690
bonds (distance) P-C4' energy: -86.088
flat angles C4'-P-C4' energy: -103.837
flat angles P-C4'-P energy: -53.777
tors. eta vs tors. theta energy: -130.966
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1503.596130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.596130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.721912 (E_RNA)
where:
Base-Base interactions energy: -1062.010
where: short stacking energy: -444.237
Base-Backbone interact. energy: -1.484
local terms energy: -441.227040
where:
bonds (distance) C4'-P energy: -83.513
bonds (distance) P-C4' energy: -83.413
flat angles C4'-P-C4' energy: -93.064
flat angles P-C4'-P energy: -59.901
tors. eta vs tors. theta energy: -121.336
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1413.564502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.564502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.655869 (E_RNA)
where:
Base-Base interactions energy: -976.061
where: short stacking energy: -400.626
Base-Backbone interact. energy: -0.499
local terms energy: -439.096400
where:
bonds (distance) C4'-P energy: -77.193
bonds (distance) P-C4' energy: -85.906
flat angles C4'-P-C4' energy: -92.800
flat angles P-C4'-P energy: -62.976
tors. eta vs tors. theta energy: -120.221
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -1352.468343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.468343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.646760 (E_RNA)
where:
Base-Base interactions energy: -939.171
where: short stacking energy: -406.838
Base-Backbone interact. energy: -0.915
local terms energy: -414.561529
where:
bonds (distance) C4'-P energy: -71.970
bonds (distance) P-C4' energy: -83.661
flat angles C4'-P-C4' energy: -90.466
flat angles P-C4'-P energy: -62.386
tors. eta vs tors. theta energy: -106.078
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -1331.609588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.609588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.334988 (E_RNA)
where:
Base-Base interactions energy: -933.685
where: short stacking energy: -391.983
Base-Backbone interact. energy: -0.679
local terms energy: -400.970820
where:
bonds (distance) C4'-P energy: -75.903
bonds (distance) P-C4' energy: -82.561
flat angles C4'-P-C4' energy: -82.949
flat angles P-C4'-P energy: -54.834
tors. eta vs tors. theta energy: -104.723
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -1298.498263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.246473 (E_RNA)
where:
Base-Base interactions energy: -924.752
where: short stacking energy: -375.827
Base-Backbone interact. energy: -1.926
local terms energy: -377.568606
where:
bonds (distance) C4'-P energy: -68.720
bonds (distance) P-C4' energy: -82.031
flat angles C4'-P-C4' energy: -86.272
flat angles P-C4'-P energy: -44.667
tors. eta vs tors. theta energy: -95.879
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -1191.846785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.846785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.309737 (E_RNA)
where:
Base-Base interactions energy: -832.467
where: short stacking energy: -333.500
Base-Backbone interact. energy: 1.948
local terms energy: -367.790626
where:
bonds (distance) C4'-P energy: -83.203
bonds (distance) P-C4' energy: -80.033
flat angles C4'-P-C4' energy: -59.825
flat angles P-C4'-P energy: -57.067
tors. eta vs tors. theta energy: -87.662
Dist. restrs. and SS energy: 6.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1688.652909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.652909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.511230 (E_RNA)
where:
Base-Base interactions energy: -1179.265
where: short stacking energy: -497.593
Base-Backbone interact. energy: -2.668
local terms energy: -508.577727
where:
bonds (distance) C4'-P energy: -93.780
bonds (distance) P-C4' energy: -85.597
flat angles C4'-P-C4' energy: -110.193
flat angles P-C4'-P energy: -80.281
tors. eta vs tors. theta energy: -138.727
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1656.674796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.674796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.568340 (E_RNA)
where:
Base-Base interactions energy: -1157.963
where: short stacking energy: -481.717
Base-Backbone interact. energy: -2.062
local terms energy: -498.543559
where:
bonds (distance) C4'-P energy: -84.593
bonds (distance) P-C4' energy: -94.987
flat angles C4'-P-C4' energy: -111.656
flat angles P-C4'-P energy: -71.075
tors. eta vs tors. theta energy: -136.233
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1597.626638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.626638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.104469 (E_RNA)
where:
Base-Base interactions energy: -1136.282
where: short stacking energy: -489.868
Base-Backbone interact. energy: 3.893
local terms energy: -467.714974
where:
bonds (distance) C4'-P energy: -75.933
bonds (distance) P-C4' energy: -75.243
flat angles C4'-P-C4' energy: -102.260
flat angles P-C4'-P energy: -72.484
tors. eta vs tors. theta energy: -141.795
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1514.441563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.441563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.181982 (E_RNA)
where:
Base-Base interactions energy: -1055.439
where: short stacking energy: -462.369
Base-Backbone interact. energy: -0.545
local terms energy: -460.198493
where:
bonds (distance) C4'-P energy: -80.695
bonds (distance) P-C4' energy: -77.047
flat angles C4'-P-C4' energy: -97.387
flat angles P-C4'-P energy: -72.370
tors. eta vs tors. theta energy: -132.700
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1450.393297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.393297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.719121 (E_RNA)
where:
Base-Base interactions energy: -1001.969
where: short stacking energy: -424.430
Base-Backbone interact. energy: -1.763
local terms energy: -449.986439
where:
bonds (distance) C4'-P energy: -74.765
bonds (distance) P-C4' energy: -96.263
flat angles C4'-P-C4' energy: -100.170
flat angles P-C4'-P energy: -58.988
tors. eta vs tors. theta energy: -119.799
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1441.384206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.384206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.426024 (E_RNA)
where:
Base-Base interactions energy: -1009.662
where: short stacking energy: -420.316
Base-Backbone interact. energy: 2.175
local terms energy: -436.939169
where:
bonds (distance) C4'-P energy: -78.093
bonds (distance) P-C4' energy: -83.734
flat angles C4'-P-C4' energy: -89.768
flat angles P-C4'-P energy: -55.039
tors. eta vs tors. theta energy: -130.305
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1391.179443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.179443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.437593 (E_RNA)
where:
Base-Base interactions energy: -995.691
where: short stacking energy: -405.709
Base-Backbone interact. energy: -1.206
local terms energy: -396.540682
where:
bonds (distance) C4'-P energy: -60.103
bonds (distance) P-C4' energy: -68.521
flat angles C4'-P-C4' energy: -97.106
flat angles P-C4'-P energy: -64.872
tors. eta vs tors. theta energy: -105.937
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -1276.238909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.238909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.870413 (E_RNA)
where:
Base-Base interactions energy: -911.028
where: short stacking energy: -361.705
Base-Backbone interact. energy: -1.978
local terms energy: -365.864277
where:
bonds (distance) C4'-P energy: -74.681
bonds (distance) P-C4' energy: -69.893
flat angles C4'-P-C4' energy: -75.169
flat angles P-C4'-P energy: -52.063
tors. eta vs tors. theta energy: -94.059
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -1307.821235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.821235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.263335 (E_RNA)
where:
Base-Base interactions energy: -908.745
where: short stacking energy: -376.667
Base-Backbone interact. energy: 1.518
local terms energy: -404.036729
where:
bonds (distance) C4'-P energy: -79.602
bonds (distance) P-C4' energy: -80.374
flat angles C4'-P-C4' energy: -91.144
flat angles P-C4'-P energy: -52.002
tors. eta vs tors. theta energy: -100.915
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -1226.153216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.153216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.620285 (E_RNA)
where:
Base-Base interactions energy: -834.936
where: short stacking energy: -353.063
Base-Backbone interact. energy: -0.703
local terms energy: -392.981450
where:
bonds (distance) C4'-P energy: -70.382
bonds (distance) P-C4' energy: -83.561
flat angles C4'-P-C4' energy: -76.044
flat angles P-C4'-P energy: -62.835
tors. eta vs tors. theta energy: -100.160
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1707.131403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.131403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.620151 (E_RNA)
where:
Base-Base interactions energy: -1195.641
where: short stacking energy: -521.859
Base-Backbone interact. energy: -1.049
local terms energy: -511.929569
where:
bonds (distance) C4'-P energy: -96.463
bonds (distance) P-C4' energy: -82.818
flat angles C4'-P-C4' energy: -104.656
flat angles P-C4'-P energy: -81.788
tors. eta vs tors. theta energy: -146.206
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1638.873079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.873079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.020209 (E_RNA)
where:
Base-Base interactions energy: -1157.932
where: short stacking energy: -466.436
Base-Backbone interact. energy: 0.328
local terms energy: -483.416316
where:
bonds (distance) C4'-P energy: -89.934
bonds (distance) P-C4' energy: -81.736
flat angles C4'-P-C4' energy: -97.739
flat angles P-C4'-P energy: -74.879
tors. eta vs tors. theta energy: -139.128
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1594.384463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.439175 (E_RNA)
where:
Base-Base interactions energy: -1121.079
where: short stacking energy: -466.815
Base-Backbone interact. energy: -2.310
local terms energy: -474.050296
where:
bonds (distance) C4'-P energy: -79.520
bonds (distance) P-C4' energy: -91.038
flat angles C4'-P-C4' energy: -94.394
flat angles P-C4'-P energy: -69.120
tors. eta vs tors. theta energy: -139.978
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1502.998674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.998674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.889590 (E_RNA)
where:
Base-Base interactions energy: -1037.704
where: short stacking energy: -455.666
Base-Backbone interact. energy: 0.397
local terms energy: -466.582292
where:
bonds (distance) C4'-P energy: -84.030
bonds (distance) P-C4' energy: -96.471
flat angles C4'-P-C4' energy: -100.334
flat angles P-C4'-P energy: -47.383
tors. eta vs tors. theta energy: -138.364
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1466.556379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.556379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.742387 (E_RNA)
where:
Base-Base interactions energy: -1034.358
where: short stacking energy: -440.082
Base-Backbone interact. energy: -1.402
local terms energy: -431.982379
where:
bonds (distance) C4'-P energy: -73.388
bonds (distance) P-C4' energy: -91.029
flat angles C4'-P-C4' energy: -94.559
flat angles P-C4'-P energy: -53.567
tors. eta vs tors. theta energy: -119.439
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -1432.388559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.388559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.597913 (E_RNA)
where:
Base-Base interactions energy: -1011.137
where: short stacking energy: -427.569
Base-Backbone interact. energy: 1.537
local terms energy: -424.997938
where:
bonds (distance) C4'-P energy: -76.396
bonds (distance) P-C4' energy: -83.254
flat angles C4'-P-C4' energy: -92.757
flat angles P-C4'-P energy: -58.952
tors. eta vs tors. theta energy: -113.638
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -1416.618338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.618338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.667894 (E_RNA)
where:
Base-Base interactions energy: -978.618
where: short stacking energy: -415.586
Base-Backbone interact. energy: -1.205
local terms energy: -438.844899
where:
bonds (distance) C4'-P energy: -82.797
bonds (distance) P-C4' energy: -83.001
flat angles C4'-P-C4' energy: -91.404
flat angles P-C4'-P energy: -70.365
tors. eta vs tors. theta energy: -111.278
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1288.649642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.637928 (E_RNA)
where:
Base-Base interactions energy: -896.132
where: short stacking energy: -403.594
Base-Backbone interact. energy: 0.030
local terms energy: -400.535153
where:
bonds (distance) C4'-P energy: -81.171
bonds (distance) P-C4' energy: -83.331
flat angles C4'-P-C4' energy: -85.271
flat angles P-C4'-P energy: -41.322
tors. eta vs tors. theta energy: -109.441
Dist. restrs. and SS energy: 7.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -1282.622670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.622670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.244160 (E_RNA)
where:
Base-Base interactions energy: -900.996
where: short stacking energy: -381.475
Base-Backbone interact. energy: -0.949
local terms energy: -388.299383
where:
bonds (distance) C4'-P energy: -69.305
bonds (distance) P-C4' energy: -79.918
flat angles C4'-P-C4' energy: -90.609
flat angles P-C4'-P energy: -55.649
tors. eta vs tors. theta energy: -92.818
Dist. restrs. and SS energy: 7.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -1226.739273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.739273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.960487 (E_RNA)
where:
Base-Base interactions energy: -852.847
where: short stacking energy: -358.763
Base-Backbone interact. energy: -1.849
local terms energy: -378.264873
where:
bonds (distance) C4'-P energy: -64.478
bonds (distance) P-C4' energy: -74.006
flat angles C4'-P-C4' energy: -87.233
flat angles P-C4'-P energy: -60.237
tors. eta vs tors. theta energy: -92.311
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1695.852583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.852583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.112057 (E_RNA)
where:
Base-Base interactions energy: -1183.933
where: short stacking energy: -531.225
Base-Backbone interact. energy: -2.498
local terms energy: -510.681274
where:
bonds (distance) C4'-P energy: -92.557
bonds (distance) P-C4' energy: -96.589
flat angles C4'-P-C4' energy: -107.319
flat angles P-C4'-P energy: -69.667
tors. eta vs tors. theta energy: -144.548
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1677.145819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.145819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.861631 (E_RNA)
where:
Base-Base interactions energy: -1185.604
where: short stacking energy: -512.360
Base-Backbone interact. energy: 1.966
local terms energy: -495.223939
where:
bonds (distance) C4'-P energy: -88.899
bonds (distance) P-C4' energy: -101.144
flat angles C4'-P-C4' energy: -95.901
flat angles P-C4'-P energy: -69.202
tors. eta vs tors. theta energy: -140.078
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1585.934283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.934283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.659695 (E_RNA)
where:
Base-Base interactions energy: -1109.914
where: short stacking energy: -477.996
Base-Backbone interact. energy: -1.753
local terms energy: -475.992869
where:
bonds (distance) C4'-P energy: -83.893
bonds (distance) P-C4' energy: -79.448
flat angles C4'-P-C4' energy: -97.949
flat angles P-C4'-P energy: -74.349
tors. eta vs tors. theta energy: -140.355
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1496.740307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.740307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.163802 (E_RNA)
where:
Base-Base interactions energy: -1057.586
where: short stacking energy: -465.779
Base-Backbone interact. energy: -0.426
local terms energy: -441.151134
where:
bonds (distance) C4'-P energy: -75.355
bonds (distance) P-C4' energy: -77.396
flat angles C4'-P-C4' energy: -87.867
flat angles P-C4'-P energy: -70.419
tors. eta vs tors. theta energy: -130.114
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1438.986080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.986080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.634217 (E_RNA)
where:
Base-Base interactions energy: -1011.889
where: short stacking energy: -436.879
Base-Backbone interact. energy: -0.682
local terms energy: -431.062625
where:
bonds (distance) C4'-P energy: -71.380
bonds (distance) P-C4' energy: -82.024
flat angles C4'-P-C4' energy: -96.847
flat angles P-C4'-P energy: -53.297
tors. eta vs tors. theta energy: -127.515
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1437.525307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.525307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.766999 (E_RNA)
where:
Base-Base interactions energy: -1039.893
where: short stacking energy: -430.019
Base-Backbone interact. energy: 0.469
local terms energy: -400.342821
where:
bonds (distance) C4'-P energy: -70.762
bonds (distance) P-C4' energy: -75.808
flat angles C4'-P-C4' energy: -80.824
flat angles P-C4'-P energy: -69.864
tors. eta vs tors. theta energy: -103.085
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -1384.389395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.389395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.375330 (E_RNA)
where:
Base-Base interactions energy: -976.372
where: short stacking energy: -399.924
Base-Backbone interact. energy: 1.610
local terms energy: -411.612614
where:
bonds (distance) C4'-P energy: -74.199
bonds (distance) P-C4' energy: -82.311
flat angles C4'-P-C4' energy: -83.373
flat angles P-C4'-P energy: -60.007
tors. eta vs tors. theta energy: -111.723
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -1310.721687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.721687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.995757 (E_RNA)
where:
Base-Base interactions energy: -942.036
where: short stacking energy: -369.898
Base-Backbone interact. energy: -1.415
local terms energy: -370.544684
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -77.063
flat angles C4'-P-C4' energy: -74.996
flat angles P-C4'-P energy: -56.647
tors. eta vs tors. theta energy: -95.135
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -1276.790121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.790121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.046951 (E_RNA)
where:
Base-Base interactions energy: -883.112
where: short stacking energy: -381.601
Base-Backbone interact. energy: -2.673
local terms energy: -397.262095
where:
bonds (distance) C4'-P energy: -69.468
bonds (distance) P-C4' energy: -77.766
flat angles C4'-P-C4' energy: -88.521
flat angles P-C4'-P energy: -59.204
tors. eta vs tors. theta energy: -102.303
Dist. restrs. and SS energy: 6.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -1216.804314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.714289 (E_RNA)
where:
Base-Base interactions energy: -859.105
where: short stacking energy: -357.507
Base-Backbone interact. energy: -1.302
local terms energy: -362.307017
where:
bonds (distance) C4'-P energy: -71.232
bonds (distance) P-C4' energy: -77.044
flat angles C4'-P-C4' energy: -84.253
flat angles P-C4'-P energy: -36.310
tors. eta vs tors. theta energy: -93.469
Dist. restrs. and SS energy: 5.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1700.946492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.946492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.496948 (E_RNA)
where:
Base-Base interactions energy: -1210.739
where: short stacking energy: -495.506
Base-Backbone interact. energy: -0.157
local terms energy: -491.600935
where:
bonds (distance) C4'-P energy: -89.865
bonds (distance) P-C4' energy: -85.532
flat angles C4'-P-C4' energy: -105.554
flat angles P-C4'-P energy: -70.273
tors. eta vs tors. theta energy: -140.378
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1674.352165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.352165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.369773 (E_RNA)
where:
Base-Base interactions energy: -1171.981
where: short stacking energy: -490.453
Base-Backbone interact. energy: -1.708
local terms energy: -502.681158
where:
bonds (distance) C4'-P energy: -96.484
bonds (distance) P-C4' energy: -93.965
flat angles C4'-P-C4' energy: -105.448
flat angles P-C4'-P energy: -62.973
tors. eta vs tors. theta energy: -143.811
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1596.687812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.687812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.174739 (E_RNA)
where:
Base-Base interactions energy: -1112.187
where: short stacking energy: -471.437
Base-Backbone interact. energy: -3.528
local terms energy: -483.460269
where:
bonds (distance) C4'-P energy: -82.761
bonds (distance) P-C4' energy: -84.209
flat angles C4'-P-C4' energy: -100.313
flat angles P-C4'-P energy: -76.877
tors. eta vs tors. theta energy: -139.301
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1516.824728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.824728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.826112 (E_RNA)
where:
Base-Base interactions energy: -1067.911
where: short stacking energy: -452.452
Base-Backbone interact. energy: -0.724
local terms energy: -449.190432
where:
bonds (distance) C4'-P energy: -88.737
bonds (distance) P-C4' energy: -73.586
flat angles C4'-P-C4' energy: -95.601
flat angles P-C4'-P energy: -69.409
tors. eta vs tors. theta energy: -121.857
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1466.980162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.988816 (E_RNA)
where:
Base-Base interactions energy: -1015.650
where: short stacking energy: -461.699
Base-Backbone interact. energy: -2.319
local terms energy: -450.020007
where:
bonds (distance) C4'-P energy: -68.276
bonds (distance) P-C4' energy: -84.522
flat angles C4'-P-C4' energy: -97.748
flat angles P-C4'-P energy: -75.985
tors. eta vs tors. theta energy: -123.490
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -1434.675324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.675324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.228740 (E_RNA)
where:
Base-Base interactions energy: -1020.114
where: short stacking energy: -444.689
Base-Backbone interact. energy: -1.840
local terms energy: -416.275029
where:
bonds (distance) C4'-P energy: -69.328
bonds (distance) P-C4' energy: -72.023
flat angles C4'-P-C4' energy: -99.954
flat angles P-C4'-P energy: -58.788
tors. eta vs tors. theta energy: -116.183
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -1354.937859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.937859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.199023 (E_RNA)
where:
Base-Base interactions energy: -957.969
where: short stacking energy: -406.881
Base-Backbone interact. energy: -1.196
local terms energy: -397.033545
where:
bonds (distance) C4'-P energy: -73.891
bonds (distance) P-C4' energy: -64.687
flat angles C4'-P-C4' energy: -91.932
flat angles P-C4'-P energy: -53.831
tors. eta vs tors. theta energy: -112.693
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -1384.898659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.898659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.640096 (E_RNA)
where:
Base-Base interactions energy: -962.950
where: short stacking energy: -418.732
Base-Backbone interact. energy: -1.350
local terms energy: -423.340685
where:
bonds (distance) C4'-P energy: -84.669
bonds (distance) P-C4' energy: -81.122
flat angles C4'-P-C4' energy: -83.611
flat angles P-C4'-P energy: -59.826
tors. eta vs tors. theta energy: -114.112
Dist. restrs. and SS energy: 2.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -1253.215375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.215375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.404452 (E_RNA)
where:
Base-Base interactions energy: -874.524
where: short stacking energy: -367.140
Base-Backbone interact. energy: -0.561
local terms energy: -382.319092
where:
bonds (distance) C4'-P energy: -77.635
bonds (distance) P-C4' energy: -80.276
flat angles C4'-P-C4' energy: -75.951
flat angles P-C4'-P energy: -53.425
tors. eta vs tors. theta energy: -95.033
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -1205.452344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.452344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.192301 (E_RNA)
where:
Base-Base interactions energy: -838.115
where: short stacking energy: -346.932
Base-Backbone interact. energy: -2.885
local terms energy: -368.191831
where:
bonds (distance) C4'-P energy: -68.710
bonds (distance) P-C4' energy: -67.067
flat angles C4'-P-C4' energy: -77.774
flat angles P-C4'-P energy: -55.728
tors. eta vs tors. theta energy: -98.913
Dist. restrs. and SS energy: 3.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1711.017668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.017668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.653401 (E_RNA)
where:
Base-Base interactions energy: -1199.380
where: short stacking energy: -505.799
Base-Backbone interact. energy: -2.868
local terms energy: -510.405017
where:
bonds (distance) C4'-P energy: -91.474
bonds (distance) P-C4' energy: -91.661
flat angles C4'-P-C4' energy: -114.464
flat angles P-C4'-P energy: -70.849
tors. eta vs tors. theta energy: -141.957
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1653.223148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.223148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.652214 (E_RNA)
where:
Base-Base interactions energy: -1156.681
where: short stacking energy: -496.066
Base-Backbone interact. energy: -1.724
local terms energy: -496.247073
where:
bonds (distance) C4'-P energy: -89.906
bonds (distance) P-C4' energy: -92.298
flat angles C4'-P-C4' energy: -109.837
flat angles P-C4'-P energy: -68.561
tors. eta vs tors. theta energy: -135.645
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1608.330762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.330762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.691482 (E_RNA)
where:
Base-Base interactions energy: -1131.736
where: short stacking energy: -495.185
Base-Backbone interact. energy: -4.609
local terms energy: -473.346331
where:
bonds (distance) C4'-P energy: -86.464
bonds (distance) P-C4' energy: -81.830
flat angles C4'-P-C4' energy: -103.080
flat angles P-C4'-P energy: -61.990
tors. eta vs tors. theta energy: -139.983
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1494.071801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.176167 (E_RNA)
where:
Base-Base interactions energy: -1044.383
where: short stacking energy: -441.012
Base-Backbone interact. energy: -2.461
local terms energy: -449.332304
where:
bonds (distance) C4'-P energy: -90.686
bonds (distance) P-C4' energy: -79.015
flat angles C4'-P-C4' energy: -93.063
flat angles P-C4'-P energy: -60.830
tors. eta vs tors. theta energy: -125.738
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1459.793479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.793479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.182450 (E_RNA)
where:
Base-Base interactions energy: -999.895
where: short stacking energy: -445.885
Base-Backbone interact. energy: -1.940
local terms energy: -462.346807
where:
bonds (distance) C4'-P energy: -90.759
bonds (distance) P-C4' energy: -90.105
flat angles C4'-P-C4' energy: -99.189
flat angles P-C4'-P energy: -58.981
tors. eta vs tors. theta energy: -123.313
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -1451.498086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.498086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.058642 (E_RNA)
where:
Base-Base interactions energy: -997.698
where: short stacking energy: -423.665
Base-Backbone interact. energy: -1.411
local terms energy: -454.949327
where:
bonds (distance) C4'-P energy: -77.698
bonds (distance) P-C4' energy: -100.146
flat angles C4'-P-C4' energy: -95.892
flat angles P-C4'-P energy: -56.238
tors. eta vs tors. theta energy: -124.976
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1392.954970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.954970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.503266 (E_RNA)
where:
Base-Base interactions energy: -962.634
where: short stacking energy: -404.576
Base-Backbone interact. energy: -1.888
local terms energy: -431.981270
where:
bonds (distance) C4'-P energy: -82.638
bonds (distance) P-C4' energy: -80.793
flat angles C4'-P-C4' energy: -95.529
flat angles P-C4'-P energy: -61.548
tors. eta vs tors. theta energy: -111.473
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1316.789287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.789287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.444766 (E_RNA)
where:
Base-Base interactions energy: -913.427
where: short stacking energy: -367.025
Base-Backbone interact. energy: 0.761
local terms energy: -404.778402
where:
bonds (distance) C4'-P energy: -71.897
bonds (distance) P-C4' energy: -89.124
flat angles C4'-P-C4' energy: -96.787
flat angles P-C4'-P energy: -47.911
tors. eta vs tors. theta energy: -99.059
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -1267.726819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.726819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.558109 (E_RNA)
where:
Base-Base interactions energy: -886.729
where: short stacking energy: -389.859
Base-Backbone interact. energy: -1.227
local terms energy: -384.602303
where:
bonds (distance) C4'-P energy: -69.394
bonds (distance) P-C4' energy: -84.012
flat angles C4'-P-C4' energy: -80.889
flat angles P-C4'-P energy: -54.606
tors. eta vs tors. theta energy: -95.701
Dist. restrs. and SS energy: 4.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -1213.378203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.378203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.761220 (E_RNA)
where:
Base-Base interactions energy: -872.525
where: short stacking energy: -365.034
Base-Backbone interact. energy: -0.145
local terms energy: -351.091665
where:
bonds (distance) C4'-P energy: -79.924
bonds (distance) P-C4' energy: -70.520
flat angles C4'-P-C4' energy: -75.344
flat angles P-C4'-P energy: -35.237
tors. eta vs tors. theta energy: -90.067
Dist. restrs. and SS energy: 10.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1695.783704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.783704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.269006 (E_RNA)
where:
Base-Base interactions energy: -1193.148
where: short stacking energy: -508.792
Base-Backbone interact. energy: -1.466
local terms energy: -503.654856
where:
bonds (distance) C4'-P energy: -88.797
bonds (distance) P-C4' energy: -91.975
flat angles C4'-P-C4' energy: -104.737
flat angles P-C4'-P energy: -78.068
tors. eta vs tors. theta energy: -140.078
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1658.971467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.971467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.864278 (E_RNA)
where:
Base-Base interactions energy: -1160.247
where: short stacking energy: -492.890
Base-Backbone interact. energy: -1.623
local terms energy: -498.994434
where:
bonds (distance) C4'-P energy: -86.292
bonds (distance) P-C4' energy: -92.507
flat angles C4'-P-C4' energy: -112.036
flat angles P-C4'-P energy: -75.546
tors. eta vs tors. theta energy: -132.613
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1609.277968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.277968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.859593 (E_RNA)
where:
Base-Base interactions energy: -1114.465
where: short stacking energy: -490.346
Base-Backbone interact. energy: -1.428
local terms energy: -494.966593
where:
bonds (distance) C4'-P energy: -94.138
bonds (distance) P-C4' energy: -90.903
flat angles C4'-P-C4' energy: -104.282
flat angles P-C4'-P energy: -64.288
tors. eta vs tors. theta energy: -141.355
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1539.212776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.212776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.520886 (E_RNA)
where:
Base-Base interactions energy: -1071.685
where: short stacking energy: -454.242
Base-Backbone interact. energy: -1.237
local terms energy: -467.599277
where:
bonds (distance) C4'-P energy: -93.437
bonds (distance) P-C4' energy: -90.091
flat angles C4'-P-C4' energy: -91.277
flat angles P-C4'-P energy: -68.740
tors. eta vs tors. theta energy: -124.053
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1466.342357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.342357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.720685 (E_RNA)
where:
Base-Base interactions energy: -1026.756
where: short stacking energy: -438.148
Base-Backbone interact. energy: -3.198
local terms energy: -437.766493
where:
bonds (distance) C4'-P energy: -86.576
bonds (distance) P-C4' energy: -81.751
flat angles C4'-P-C4' energy: -95.447
flat angles P-C4'-P energy: -61.927
tors. eta vs tors. theta energy: -112.065
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1403.934663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.934663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.119260 (E_RNA)
where:
Base-Base interactions energy: -991.278
where: short stacking energy: -414.529
Base-Backbone interact. energy: -0.849
local terms energy: -413.992035
where:
bonds (distance) C4'-P energy: -57.970
bonds (distance) P-C4' energy: -86.590
flat angles C4'-P-C4' energy: -93.047
flat angles P-C4'-P energy: -60.640
tors. eta vs tors. theta energy: -115.744
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -1413.655948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.655948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.928682 (E_RNA)
where:
Base-Base interactions energy: -981.553
where: short stacking energy: -415.533
Base-Backbone interact. energy: -0.712
local terms energy: -432.663773
where:
bonds (distance) C4'-P energy: -82.208
bonds (distance) P-C4' energy: -86.012
flat angles C4'-P-C4' energy: -97.302
flat angles P-C4'-P energy: -54.740
tors. eta vs tors. theta energy: -112.401
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -1336.383548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.383548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.557505 (E_RNA)
where:
Base-Base interactions energy: -928.573
where: short stacking energy: -388.061
Base-Backbone interact. energy: 0.587
local terms energy: -410.570930
where:
bonds (distance) C4'-P energy: -80.675
bonds (distance) P-C4' energy: -65.233
flat angles C4'-P-C4' energy: -92.512
flat angles P-C4'-P energy: -60.558
tors. eta vs tors. theta energy: -111.593
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -1291.581016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.143804 (E_RNA)
where:
Base-Base interactions energy: -914.014
where: short stacking energy: -369.762
Base-Backbone interact. energy: -1.216
local terms energy: -377.912950
where:
bonds (distance) C4'-P energy: -61.756
bonds (distance) P-C4' energy: -81.790
flat angles C4'-P-C4' energy: -78.888
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -104.345
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -1203.968643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.220269 (E_RNA)
where:
Base-Base interactions energy: -855.715
where: short stacking energy: -359.346
Base-Backbone interact. energy: -1.073
local terms energy: -353.432260
where:
bonds (distance) C4'-P energy: -62.823
bonds (distance) P-C4' energy: -74.949
flat angles C4'-P-C4' energy: -84.914
flat angles P-C4'-P energy: -50.507
tors. eta vs tors. theta energy: -80.239
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1662.286825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.286825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.380452 (E_RNA)
where:
Base-Base interactions energy: -1176.713
where: short stacking energy: -489.813
Base-Backbone interact. energy: -3.910
local terms energy: -483.756955
where:
bonds (distance) C4'-P energy: -94.402
bonds (distance) P-C4' energy: -90.913
flat angles C4'-P-C4' energy: -103.182
flat angles P-C4'-P energy: -61.728
tors. eta vs tors. theta energy: -133.532
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1659.217243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.217243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.111877 (E_RNA)
where:
Base-Base interactions energy: -1160.472
where: short stacking energy: -475.996
Base-Backbone interact. energy: -1.827
local terms energy: -497.812449
where:
bonds (distance) C4'-P energy: -88.743
bonds (distance) P-C4' energy: -96.044
flat angles C4'-P-C4' energy: -104.899
flat angles P-C4'-P energy: -71.525
tors. eta vs tors. theta energy: -136.601
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1555.783868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.783868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.032839 (E_RNA)
where:
Base-Base interactions energy: -1080.239
where: short stacking energy: -462.588
Base-Backbone interact. energy: -0.790
local terms energy: -477.004425
where:
bonds (distance) C4'-P energy: -83.764
bonds (distance) P-C4' energy: -94.749
flat angles C4'-P-C4' energy: -92.382
flat angles P-C4'-P energy: -70.668
tors. eta vs tors. theta energy: -135.441
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1553.793465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.793465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.369927 (E_RNA)
where:
Base-Base interactions energy: -1078.461
where: short stacking energy: -471.597
Base-Backbone interact. energy: -1.095
local terms energy: -475.813155
where:
bonds (distance) C4'-P energy: -77.372
bonds (distance) P-C4' energy: -86.999
flat angles C4'-P-C4' energy: -98.121
flat angles P-C4'-P energy: -66.539
tors. eta vs tors. theta energy: -146.783
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1489.488347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.488347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.306290 (E_RNA)
where:
Base-Base interactions energy: -1036.649
where: short stacking energy: -465.223
Base-Backbone interact. energy: 0.679
local terms energy: -455.337167
where:
bonds (distance) C4'-P energy: -82.344
bonds (distance) P-C4' energy: -77.840
flat angles C4'-P-C4' energy: -84.957
flat angles P-C4'-P energy: -74.235
tors. eta vs tors. theta energy: -135.962
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1443.330787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.330787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.878745 (E_RNA)
where:
Base-Base interactions energy: -1002.809
where: short stacking energy: -431.598
Base-Backbone interact. energy: 0.187
local terms energy: -442.257109
where:
bonds (distance) C4'-P energy: -68.021
bonds (distance) P-C4' energy: -91.426
flat angles C4'-P-C4' energy: -93.114
flat angles P-C4'-P energy: -61.645
tors. eta vs tors. theta energy: -128.051
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -1379.183726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.183726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.436088 (E_RNA)
where:
Base-Base interactions energy: -1000.072
where: short stacking energy: -431.379
Base-Backbone interact. energy: 1.229
local terms energy: -381.593075
where:
bonds (distance) C4'-P energy: -72.880
bonds (distance) P-C4' energy: -63.642
flat angles C4'-P-C4' energy: -81.351
flat angles P-C4'-P energy: -46.197
tors. eta vs tors. theta energy: -117.524
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -1353.622535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.622535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.900144 (E_RNA)
where:
Base-Base interactions energy: -963.007
where: short stacking energy: -408.015
Base-Backbone interact. energy: 0.532
local terms energy: -395.425364
where:
bonds (distance) C4'-P energy: -75.093
bonds (distance) P-C4' energy: -64.947
flat angles C4'-P-C4' energy: -95.371
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -111.583
Dist. restrs. and SS energy: 4.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -1228.964468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.964468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.744130 (E_RNA)
where:
Base-Base interactions energy: -858.121
where: short stacking energy: -354.113
Base-Backbone interact. energy: -2.521
local terms energy: -372.101950
where:
bonds (distance) C4'-P energy: -79.231
bonds (distance) P-C4' energy: -69.107
flat angles C4'-P-C4' energy: -79.758
flat angles P-C4'-P energy: -53.728
tors. eta vs tors. theta energy: -90.278
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -1239.866635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.866635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.499265 (E_RNA)
where:
Base-Base interactions energy: -867.175
where: short stacking energy: -367.764
Base-Backbone interact. energy: -0.201
local terms energy: -379.123961
where:
bonds (distance) C4'-P energy: -65.182
bonds (distance) P-C4' energy: -75.685
flat angles C4'-P-C4' energy: -94.434
flat angles P-C4'-P energy: -46.301
tors. eta vs tors. theta energy: -97.522
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1701.601178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.601178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.785118 (E_RNA)
where:
Base-Base interactions energy: -1200.803
where: short stacking energy: -512.893
Base-Backbone interact. energy: -3.248
local terms energy: -499.734977
where:
bonds (distance) C4'-P energy: -91.518
bonds (distance) P-C4' energy: -96.197
flat angles C4'-P-C4' energy: -98.957
flat angles P-C4'-P energy: -68.035
tors. eta vs tors. theta energy: -145.028
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1617.952646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.952646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.340078 (E_RNA)
where:
Base-Base interactions energy: -1142.620
where: short stacking energy: -481.192
Base-Backbone interact. energy: -2.010
local terms energy: -474.710644
where:
bonds (distance) C4'-P energy: -86.305
bonds (distance) P-C4' energy: -83.879
flat angles C4'-P-C4' energy: -99.571
flat angles P-C4'-P energy: -75.486
tors. eta vs tors. theta energy: -129.469
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1591.948132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.948132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.104606 (E_RNA)
where:
Base-Base interactions energy: -1103.654
where: short stacking energy: -448.750
Base-Backbone interact. energy: -2.125
local terms energy: -488.325269
where:
bonds (distance) C4'-P energy: -89.785
bonds (distance) P-C4' energy: -90.500
flat angles C4'-P-C4' energy: -100.873
flat angles P-C4'-P energy: -69.889
tors. eta vs tors. theta energy: -137.278
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1547.393011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.393011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.841150 (E_RNA)
where:
Base-Base interactions energy: -1088.339
where: short stacking energy: -458.555
Base-Backbone interact. energy: -1.886
local terms energy: -459.616053
where:
bonds (distance) C4'-P energy: -85.656
bonds (distance) P-C4' energy: -79.702
flat angles C4'-P-C4' energy: -95.423
flat angles P-C4'-P energy: -59.496
tors. eta vs tors. theta energy: -139.339
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1484.808117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.808117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.983134 (E_RNA)
where:
Base-Base interactions energy: -1029.484
where: short stacking energy: -430.308
Base-Backbone interact. energy: -2.587
local terms energy: -454.912074
where:
bonds (distance) C4'-P energy: -70.206
bonds (distance) P-C4' energy: -91.211
flat angles C4'-P-C4' energy: -98.103
flat angles P-C4'-P energy: -65.006
tors. eta vs tors. theta energy: -130.386
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1448.566186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.566186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.863771 (E_RNA)
where:
Base-Base interactions energy: -1007.368
where: short stacking energy: -431.969
Base-Backbone interact. energy: -2.002
local terms energy: -440.493753
where:
bonds (distance) C4'-P energy: -86.180
bonds (distance) P-C4' energy: -85.971
flat angles C4'-P-C4' energy: -85.671
flat angles P-C4'-P energy: -57.922
tors. eta vs tors. theta energy: -124.749
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -1394.932798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.932798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.989321 (E_RNA)
where:
Base-Base interactions energy: -992.375
where: short stacking energy: -422.939
Base-Backbone interact. energy: -0.713
local terms energy: -403.901056
where:
bonds (distance) C4'-P energy: -71.679
bonds (distance) P-C4' energy: -89.197
flat angles C4'-P-C4' energy: -74.076
flat angles P-C4'-P energy: -54.040
tors. eta vs tors. theta energy: -114.909
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -1352.952350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.784366 (E_RNA)
where:
Base-Base interactions energy: -979.495
where: short stacking energy: -419.938
Base-Backbone interact. energy: 0.261
local terms energy: -375.550322
where:
bonds (distance) C4'-P energy: -57.464
bonds (distance) P-C4' energy: -71.126
flat angles C4'-P-C4' energy: -88.381
flat angles P-C4'-P energy: -43.391
tors. eta vs tors. theta energy: -115.188
Dist. restrs. and SS energy: 1.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -1254.627462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.627462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.060431 (E_RNA)
where:
Base-Base interactions energy: -884.251
where: short stacking energy: -350.100
Base-Backbone interact. energy: -0.978
local terms energy: -371.831580
where:
bonds (distance) C4'-P energy: -56.348
bonds (distance) P-C4' energy: -90.567
flat angles C4'-P-C4' energy: -87.674
flat angles P-C4'-P energy: -53.421
tors. eta vs tors. theta energy: -83.822
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -1187.485702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.485702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.656267 (E_RNA)
where:
Base-Base interactions energy: -819.547
where: short stacking energy: -342.134
Base-Backbone interact. energy: 1.802
local terms energy: -372.910621
where:
bonds (distance) C4'-P energy: -70.026
bonds (distance) P-C4' energy: -72.786
flat angles C4'-P-C4' energy: -82.706
flat angles P-C4'-P energy: -49.546
tors. eta vs tors. theta energy: -97.847
Dist. restrs. and SS energy: 3.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1688.841543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.841543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.025850 (E_RNA)
where:
Base-Base interactions energy: -1203.112
where: short stacking energy: -513.001
Base-Backbone interact. energy: 0.666
local terms energy: -488.579828
where:
bonds (distance) C4'-P energy: -81.510
bonds (distance) P-C4' energy: -94.370
flat angles C4'-P-C4' energy: -105.664
flat angles P-C4'-P energy: -66.071
tors. eta vs tors. theta energy: -140.964
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1607.883209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.883209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.421642 (E_RNA)
where:
Base-Base interactions energy: -1134.719
where: short stacking energy: -465.140
Base-Backbone interact. energy: 1.425
local terms energy: -476.127262
where:
bonds (distance) C4'-P energy: -84.137
bonds (distance) P-C4' energy: -88.821
flat angles C4'-P-C4' energy: -99.583
flat angles P-C4'-P energy: -73.714
tors. eta vs tors. theta energy: -129.872
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1583.823109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.823109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.829756 (E_RNA)
where:
Base-Base interactions energy: -1122.686
where: short stacking energy: -479.337
Base-Backbone interact. energy: -0.599
local terms energy: -463.545204
where:
bonds (distance) C4'-P energy: -73.092
bonds (distance) P-C4' energy: -97.531
flat angles C4'-P-C4' energy: -106.109
flat angles P-C4'-P energy: -61.142
tors. eta vs tors. theta energy: -125.671
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1566.939459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.939459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.196888 (E_RNA)
where:
Base-Base interactions energy: -1077.716
where: short stacking energy: -453.582
Base-Backbone interact. energy: -1.718
local terms energy: -489.763317
where:
bonds (distance) C4'-P energy: -100.204
bonds (distance) P-C4' energy: -92.283
flat angles C4'-P-C4' energy: -97.591
flat angles P-C4'-P energy: -68.757
tors. eta vs tors. theta energy: -130.928
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1441.901185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.901185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.872196 (E_RNA)
where:
Base-Base interactions energy: -985.900
where: short stacking energy: -427.040
Base-Backbone interact. energy: -1.263
local terms energy: -456.708431
where:
bonds (distance) C4'-P energy: -90.890
bonds (distance) P-C4' energy: -89.434
flat angles C4'-P-C4' energy: -84.680
flat angles P-C4'-P energy: -73.943
tors. eta vs tors. theta energy: -117.761
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1426.133848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.133848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.143914 (E_RNA)
where:
Base-Base interactions energy: -1011.293
where: short stacking energy: -440.379
Base-Backbone interact. energy: -3.638
local terms energy: -413.212364
where:
bonds (distance) C4'-P energy: -72.446
bonds (distance) P-C4' energy: -70.412
flat angles C4'-P-C4' energy: -92.614
flat angles P-C4'-P energy: -55.577
tors. eta vs tors. theta energy: -122.164
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1389.279673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.279673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.939711 (E_RNA)
where:
Base-Base interactions energy: -973.117
where: short stacking energy: -439.665
Base-Backbone interact. energy: -0.735
local terms energy: -418.087750
where:
bonds (distance) C4'-P energy: -70.074
bonds (distance) P-C4' energy: -80.416
flat angles C4'-P-C4' energy: -97.129
flat angles P-C4'-P energy: -50.191
tors. eta vs tors. theta energy: -120.278
Dist. restrs. and SS energy: 2.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -1354.637320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.637320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.107413 (E_RNA)
where:
Base-Base interactions energy: -948.328
where: short stacking energy: -387.146
Base-Backbone interact. energy: -2.663
local terms energy: -406.116289
where:
bonds (distance) C4'-P energy: -78.646
bonds (distance) P-C4' energy: -82.575
flat angles C4'-P-C4' energy: -87.823
flat angles P-C4'-P energy: -55.367
tors. eta vs tors. theta energy: -101.705
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -1265.316298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.316298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.480309 (E_RNA)
where:
Base-Base interactions energy: -895.579
where: short stacking energy: -387.298
Base-Backbone interact. energy: -1.104
local terms energy: -374.797802
where:
bonds (distance) C4'-P energy: -69.170
bonds (distance) P-C4' energy: -83.311
flat angles C4'-P-C4' energy: -88.291
flat angles P-C4'-P energy: -33.431
tors. eta vs tors. theta energy: -100.594
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -1211.027145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.027145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.925002 (E_RNA)
where:
Base-Base interactions energy: -831.025
where: short stacking energy: -338.618
Base-Backbone interact. energy: 4.488
local terms energy: -387.387252
where:
bonds (distance) C4'-P energy: -72.009
bonds (distance) P-C4' energy: -75.498
flat angles C4'-P-C4' energy: -81.697
flat angles P-C4'-P energy: -61.922
tors. eta vs tors. theta energy: -96.262
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1685.103813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.103813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.948144 (E_RNA)
where:
Base-Base interactions energy: -1203.832
where: short stacking energy: -487.499
Base-Backbone interact. energy: -0.995
local terms energy: -482.120850
where:
bonds (distance) C4'-P energy: -83.185
bonds (distance) P-C4' energy: -88.082
flat angles C4'-P-C4' energy: -105.712
flat angles P-C4'-P energy: -68.111
tors. eta vs tors. theta energy: -137.032
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1604.716427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.716427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.084328 (E_RNA)
where:
Base-Base interactions energy: -1150.808
where: short stacking energy: -474.596
Base-Backbone interact. energy: -0.202
local terms energy: -455.074252
where:
bonds (distance) C4'-P energy: -79.229
bonds (distance) P-C4' energy: -92.206
flat angles C4'-P-C4' energy: -92.294
flat angles P-C4'-P energy: -62.806
tors. eta vs tors. theta energy: -128.538
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1570.735667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.735667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.675743 (E_RNA)
where:
Base-Base interactions energy: -1098.654
where: short stacking energy: -466.746
Base-Backbone interact. energy: -1.934
local terms energy: -472.087229
where:
bonds (distance) C4'-P energy: -86.636
bonds (distance) P-C4' energy: -85.705
flat angles C4'-P-C4' energy: -104.599
flat angles P-C4'-P energy: -65.137
tors. eta vs tors. theta energy: -130.009
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1552.637716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.637716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.035222 (E_RNA)
where:
Base-Base interactions energy: -1090.060
where: short stacking energy: -459.264
Base-Backbone interact. energy: 2.545
local terms energy: -466.520179
where:
bonds (distance) C4'-P energy: -85.415
bonds (distance) P-C4' energy: -72.684
flat angles C4'-P-C4' energy: -97.602
flat angles P-C4'-P energy: -72.772
tors. eta vs tors. theta energy: -138.047
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1472.987950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.987950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.855185 (E_RNA)
where:
Base-Base interactions energy: -1030.921
where: short stacking energy: -442.954
Base-Backbone interact. energy: 0.271
local terms energy: -444.205319
where:
bonds (distance) C4'-P energy: -89.781
bonds (distance) P-C4' energy: -80.711
flat angles C4'-P-C4' energy: -84.947
flat angles P-C4'-P energy: -57.157
tors. eta vs tors. theta energy: -131.610
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -1435.417613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.417613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.642804 (E_RNA)
where:
Base-Base interactions energy: -1005.310
where: short stacking energy: -421.701
Base-Backbone interact. energy: -1.438
local terms energy: -431.895080
where:
bonds (distance) C4'-P energy: -72.623
bonds (distance) P-C4' energy: -87.398
flat angles C4'-P-C4' energy: -90.460
flat angles P-C4'-P energy: -68.209
tors. eta vs tors. theta energy: -113.205
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1402.817103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.817103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.886745 (E_RNA)
where:
Base-Base interactions energy: -984.288
where: short stacking energy: -431.170
Base-Backbone interact. energy: -0.495
local terms energy: -419.103089
where:
bonds (distance) C4'-P energy: -81.892
bonds (distance) P-C4' energy: -68.360
flat angles C4'-P-C4' energy: -93.294
flat angles P-C4'-P energy: -53.071
tors. eta vs tors. theta energy: -122.486
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -1321.861707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.861707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.166233 (E_RNA)
where:
Base-Base interactions energy: -930.725
where: short stacking energy: -386.156
Base-Backbone interact. energy: 2.014
local terms energy: -396.454407
where:
bonds (distance) C4'-P energy: -78.945
bonds (distance) P-C4' energy: -70.289
flat angles C4'-P-C4' energy: -89.029
flat angles P-C4'-P energy: -60.156
tors. eta vs tors. theta energy: -98.035
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -1241.725392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.725392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.544887 (E_RNA)
where:
Base-Base interactions energy: -899.601
where: short stacking energy: -375.425
Base-Backbone interact. energy: 0.592
local terms energy: -347.536009
where:
bonds (distance) C4'-P energy: -68.059
bonds (distance) P-C4' energy: -76.265
flat angles C4'-P-C4' energy: -73.679
flat angles P-C4'-P energy: -32.631
tors. eta vs tors. theta energy: -96.901
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -1210.157407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.157407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.848492 (E_RNA)
where:
Base-Base interactions energy: -872.165
where: short stacking energy: -363.116
Base-Backbone interact. energy: -1.999
local terms energy: -342.685444
where:
bonds (distance) C4'-P energy: -58.110
bonds (distance) P-C4' energy: -72.688
flat angles C4'-P-C4' energy: -81.392
flat angles P-C4'-P energy: -47.454
tors. eta vs tors. theta energy: -83.041
Dist. restrs. and SS energy: 6.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1682.597768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.597768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.289134 (E_RNA)
where:
Base-Base interactions energy: -1210.121
where: short stacking energy: -489.136
Base-Backbone interact. energy: 0.463
local terms energy: -475.631075
where:
bonds (distance) C4'-P energy: -88.393
bonds (distance) P-C4' energy: -83.671
flat angles C4'-P-C4' energy: -98.464
flat angles P-C4'-P energy: -63.044
tors. eta vs tors. theta energy: -142.059
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1601.656652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.656652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.725125 (E_RNA)
where:
Base-Base interactions energy: -1144.991
where: short stacking energy: -483.899
Base-Backbone interact. energy: -3.071
local terms energy: -454.663260
where:
bonds (distance) C4'-P energy: -79.907
bonds (distance) P-C4' energy: -94.027
flat angles C4'-P-C4' energy: -86.228
flat angles P-C4'-P energy: -68.796
tors. eta vs tors. theta energy: -125.705
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1573.270291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.270291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.005829 (E_RNA)
where:
Base-Base interactions energy: -1083.278
where: short stacking energy: -443.810
Base-Backbone interact. energy: -1.298
local terms energy: -490.430682
where:
bonds (distance) C4'-P energy: -101.626
bonds (distance) P-C4' energy: -87.103
flat angles C4'-P-C4' energy: -97.413
flat angles P-C4'-P energy: -69.408
tors. eta vs tors. theta energy: -134.881
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1583.263367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.263367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.266052 (E_RNA)
where:
Base-Base interactions energy: -1120.621
where: short stacking energy: -473.184
Base-Backbone interact. energy: 1.121
local terms energy: -466.765947
where:
bonds (distance) C4'-P energy: -76.491
bonds (distance) P-C4' energy: -86.489
flat angles C4'-P-C4' energy: -100.322
flat angles P-C4'-P energy: -60.655
tors. eta vs tors. theta energy: -142.808
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1451.306005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.306005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.588592 (E_RNA)
where:
Base-Base interactions energy: -1032.919
where: short stacking energy: -450.233
Base-Backbone interact. energy: -2.292
local terms energy: -417.378290
where:
bonds (distance) C4'-P energy: -71.865
bonds (distance) P-C4' energy: -79.841
flat angles C4'-P-C4' energy: -104.330
flat angles P-C4'-P energy: -42.492
tors. eta vs tors. theta energy: -118.852
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1450.141751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.141751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.950822 (E_RNA)
where:
Base-Base interactions energy: -1015.142
where: short stacking energy: -415.279
Base-Backbone interact. energy: -1.315
local terms energy: -437.493585
where:
bonds (distance) C4'-P energy: -63.110
bonds (distance) P-C4' energy: -93.229
flat angles C4'-P-C4' energy: -94.480
flat angles P-C4'-P energy: -64.728
tors. eta vs tors. theta energy: -121.947
Dist. restrs. and SS energy: 3.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -1347.599649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.599649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.377561 (E_RNA)
where:
Base-Base interactions energy: -933.242
where: short stacking energy: -364.949
Base-Backbone interact. energy: 0.164
local terms energy: -416.300035
where:
bonds (distance) C4'-P energy: -85.657
bonds (distance) P-C4' energy: -84.011
flat angles C4'-P-C4' energy: -85.754
flat angles P-C4'-P energy: -53.771
tors. eta vs tors. theta energy: -107.106
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -1350.982585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.982585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.989963 (E_RNA)
where:
Base-Base interactions energy: -955.939
where: short stacking energy: -393.518
Base-Backbone interact. energy: -0.846
local terms energy: -396.205415
where:
bonds (distance) C4'-P energy: -71.989
bonds (distance) P-C4' energy: -70.682
flat angles C4'-P-C4' energy: -78.723
flat angles P-C4'-P energy: -58.657
tors. eta vs tors. theta energy: -116.154
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -1275.232371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.232371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.610496 (E_RNA)
where:
Base-Base interactions energy: -907.806
where: short stacking energy: -379.189
Base-Backbone interact. energy: 3.540
local terms energy: -374.344192
where:
bonds (distance) C4'-P energy: -70.722
bonds (distance) P-C4' energy: -50.750
flat angles C4'-P-C4' energy: -84.699
flat angles P-C4'-P energy: -59.845
tors. eta vs tors. theta energy: -108.328
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -1213.996223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.996223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.128959 (E_RNA)
where:
Base-Base interactions energy: -870.894
where: short stacking energy: -361.093
Base-Backbone interact. energy: 1.374
local terms energy: -348.608908
where:
bonds (distance) C4'-P energy: -60.466
bonds (distance) P-C4' energy: -76.728
flat angles C4'-P-C4' energy: -83.437
flat angles P-C4'-P energy: -35.195
tors. eta vs tors. theta energy: -92.784
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1670.804104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.804104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.778374 (E_RNA)
where:
Base-Base interactions energy: -1158.613
where: short stacking energy: -496.538
Base-Backbone interact. energy: -1.458
local terms energy: -512.707150
where:
bonds (distance) C4'-P energy: -96.332
bonds (distance) P-C4' energy: -100.813
flat angles C4'-P-C4' energy: -104.277
flat angles P-C4'-P energy: -74.339
tors. eta vs tors. theta energy: -136.947
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1600.833654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.833654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.608878 (E_RNA)
where:
Base-Base interactions energy: -1120.078
where: short stacking energy: -472.546
Base-Backbone interact. energy: -4.303
local terms energy: -478.228355
where:
bonds (distance) C4'-P energy: -86.944
bonds (distance) P-C4' energy: -87.374
flat angles C4'-P-C4' energy: -105.652
flat angles P-C4'-P energy: -67.893
tors. eta vs tors. theta energy: -130.366
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1564.534316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.534316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.197609 (E_RNA)
where:
Base-Base interactions energy: -1107.485
where: short stacking energy: -456.309
Base-Backbone interact. energy: 0.035
local terms energy: -458.747946
where:
bonds (distance) C4'-P energy: -77.668
bonds (distance) P-C4' energy: -96.991
flat angles C4'-P-C4' energy: -102.213
flat angles P-C4'-P energy: -55.235
tors. eta vs tors. theta energy: -126.640
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1529.880256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.880256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.245090 (E_RNA)
where:
Base-Base interactions energy: -1080.040
where: short stacking energy: -470.125
Base-Backbone interact. energy: -0.115
local terms energy: -452.090043
where:
bonds (distance) C4'-P energy: -89.883
bonds (distance) P-C4' energy: -83.674
flat angles C4'-P-C4' energy: -97.182
flat angles P-C4'-P energy: -50.751
tors. eta vs tors. theta energy: -130.599
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1500.121782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.121782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.118729 (E_RNA)
where:
Base-Base interactions energy: -1052.211
where: short stacking energy: -457.441
Base-Backbone interact. energy: -3.195
local terms energy: -446.712548
where:
bonds (distance) C4'-P energy: -72.809
bonds (distance) P-C4' energy: -81.175
flat angles C4'-P-C4' energy: -98.249
flat angles P-C4'-P energy: -54.610
tors. eta vs tors. theta energy: -139.869
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1408.351914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.351914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.909027 (E_RNA)
where:
Base-Base interactions energy: -985.083
where: short stacking energy: -431.300
Base-Backbone interact. energy: -2.019
local terms energy: -423.807762
where:
bonds (distance) C4'-P energy: -79.144
bonds (distance) P-C4' energy: -90.927
flat angles C4'-P-C4' energy: -92.281
flat angles P-C4'-P energy: -52.598
tors. eta vs tors. theta energy: -108.857
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -1356.893635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.893635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.563423 (E_RNA)
where:
Base-Base interactions energy: -966.051
where: short stacking energy: -401.989
Base-Backbone interact. energy: 0.798
local terms energy: -394.310354
where:
bonds (distance) C4'-P energy: -76.725
bonds (distance) P-C4' energy: -76.758
flat angles C4'-P-C4' energy: -76.245
flat angles P-C4'-P energy: -54.161
tors. eta vs tors. theta energy: -110.422
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -1337.734275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.734275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.725924 (E_RNA)
where:
Base-Base interactions energy: -932.969
where: short stacking energy: -390.964
Base-Backbone interact. energy: -1.482
local terms energy: -406.275240
where:
bonds (distance) C4'-P energy: -74.730
bonds (distance) P-C4' energy: -78.275
flat angles C4'-P-C4' energy: -91.928
flat angles P-C4'-P energy: -60.495
tors. eta vs tors. theta energy: -100.847
Dist. restrs. and SS energy: 2.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -1236.409919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.409919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.477267 (E_RNA)
where:
Base-Base interactions energy: -872.369
where: short stacking energy: -375.954
Base-Backbone interact. energy: -1.055
local terms energy: -369.053103
where:
bonds (distance) C4'-P energy: -61.905
bonds (distance) P-C4' energy: -73.013
flat angles C4'-P-C4' energy: -88.457
flat angles P-C4'-P energy: -51.613
tors. eta vs tors. theta energy: -94.065
Dist. restrs. and SS energy: 6.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -1238.132792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.132792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.636438 (E_RNA)
where:
Base-Base interactions energy: -884.737
where: short stacking energy: -366.915
Base-Backbone interact. energy: 3.590
local terms energy: -362.488798
where:
bonds (distance) C4'-P energy: -54.634
bonds (distance) P-C4' energy: -80.839
flat angles C4'-P-C4' energy: -93.827
flat angles P-C4'-P energy: -34.362
tors. eta vs tors. theta energy: -98.827
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1648.129317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.129317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.355493 (E_RNA)
where:
Base-Base interactions energy: -1162.654
where: short stacking energy: -480.559
Base-Backbone interact. energy: -0.560
local terms energy: -488.141193
where:
bonds (distance) C4'-P energy: -93.087
bonds (distance) P-C4' energy: -89.223
flat angles C4'-P-C4' energy: -102.109
flat angles P-C4'-P energy: -64.374
tors. eta vs tors. theta energy: -139.347
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1625.592176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.592176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.336478 (E_RNA)
where:
Base-Base interactions energy: -1126.407
where: short stacking energy: -504.166
Base-Backbone interact. energy: -1.798
local terms energy: -499.131825
where:
bonds (distance) C4'-P energy: -85.248
bonds (distance) P-C4' energy: -94.508
flat angles C4'-P-C4' energy: -106.295
flat angles P-C4'-P energy: -66.027
tors. eta vs tors. theta energy: -147.053
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1599.178349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.178349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.830435 (E_RNA)
where:
Base-Base interactions energy: -1134.461
where: short stacking energy: -472.791
Base-Backbone interact. energy: -0.413
local terms energy: -465.956717
where:
bonds (distance) C4'-P energy: -82.273
bonds (distance) P-C4' energy: -87.144
flat angles C4'-P-C4' energy: -97.301
flat angles P-C4'-P energy: -61.690
tors. eta vs tors. theta energy: -137.550
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1531.916304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.916304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.461863 (E_RNA)
where:
Base-Base interactions energy: -1073.743
where: short stacking energy: -467.734
Base-Backbone interact. energy: -1.017
local terms energy: -458.702116
where:
bonds (distance) C4'-P energy: -80.198
bonds (distance) P-C4' energy: -79.740
flat angles C4'-P-C4' energy: -95.282
flat angles P-C4'-P energy: -68.374
tors. eta vs tors. theta energy: -135.108
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1497.192898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.192898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.101057 (E_RNA)
where:
Base-Base interactions energy: -1026.201
where: short stacking energy: -445.640
Base-Backbone interact. energy: -0.039
local terms energy: -472.861360
where:
bonds (distance) C4'-P energy: -85.956
bonds (distance) P-C4' energy: -93.104
flat angles C4'-P-C4' energy: -96.391
flat angles P-C4'-P energy: -67.531
tors. eta vs tors. theta energy: -129.880
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -1416.488451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.488451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.369882 (E_RNA)
where:
Base-Base interactions energy: -988.478
where: short stacking energy: -418.597
Base-Backbone interact. energy: -2.777
local terms energy: -427.115126
where:
bonds (distance) C4'-P energy: -87.285
bonds (distance) P-C4' energy: -81.165
flat angles C4'-P-C4' energy: -86.038
flat angles P-C4'-P energy: -58.915
tors. eta vs tors. theta energy: -113.712
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1403.518973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.518973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.457260 (E_RNA)
where:
Base-Base interactions energy: -989.704
where: short stacking energy: -418.622
Base-Backbone interact. energy: -2.586
local terms energy: -414.167290
where:
bonds (distance) C4'-P energy: -63.534
bonds (distance) P-C4' energy: -86.151
flat angles C4'-P-C4' energy: -97.768
flat angles P-C4'-P energy: -56.035
tors. eta vs tors. theta energy: -110.679
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -1360.414952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.414952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.745288 (E_RNA)
where:
Base-Base interactions energy: -957.647
where: short stacking energy: -408.670
Base-Backbone interact. energy: -2.330
local terms energy: -402.768919
where:
bonds (distance) C4'-P energy: -74.778
bonds (distance) P-C4' energy: -67.549
flat angles C4'-P-C4' energy: -98.994
flat angles P-C4'-P energy: -50.389
tors. eta vs tors. theta energy: -111.059
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -1272.113646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.113646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.469701 (E_RNA)
where:
Base-Base interactions energy: -929.726
where: short stacking energy: -373.683
Base-Backbone interact. energy: -1.076
local terms energy: -343.667510
where:
bonds (distance) C4'-P energy: -75.395
bonds (distance) P-C4' energy: -60.846
flat angles C4'-P-C4' energy: -76.366
flat angles P-C4'-P energy: -34.282
tors. eta vs tors. theta energy: -96.779
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -1229.794573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.794573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.054209 (E_RNA)
where:
Base-Base interactions energy: -866.697
where: short stacking energy: -361.579
Base-Backbone interact. energy: -2.533
local terms energy: -368.823817
where:
bonds (distance) C4'-P energy: -72.266
bonds (distance) P-C4' energy: -77.789
flat angles C4'-P-C4' energy: -75.873
flat angles P-C4'-P energy: -52.367
tors. eta vs tors. theta energy: -90.529
Dist. restrs. and SS energy: 8.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1690.478298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.478298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.592331 (E_RNA)
where:
Base-Base interactions energy: -1189.119
where: short stacking energy: -507.933
Base-Backbone interact. energy: -2.421
local terms energy: -500.053186
where:
bonds (distance) C4'-P energy: -96.957
bonds (distance) P-C4' energy: -92.238
flat angles C4'-P-C4' energy: -103.601
flat angles P-C4'-P energy: -68.717
tors. eta vs tors. theta energy: -138.541
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1613.729687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.729687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.787650 (E_RNA)
where:
Base-Base interactions energy: -1113.923
where: short stacking energy: -491.834
Base-Backbone interact. energy: -1.821
local terms energy: -499.043780
where:
bonds (distance) C4'-P energy: -86.829
bonds (distance) P-C4' energy: -99.523
flat angles C4'-P-C4' energy: -109.652
flat angles P-C4'-P energy: -62.927
tors. eta vs tors. theta energy: -140.113
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1562.377732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.377732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.254366 (E_RNA)
where:
Base-Base interactions energy: -1092.534
where: short stacking energy: -480.431
Base-Backbone interact. energy: -2.378
local terms energy: -469.342828
where:
bonds (distance) C4'-P energy: -81.877
bonds (distance) P-C4' energy: -89.479
flat angles C4'-P-C4' energy: -101.061
flat angles P-C4'-P energy: -57.082
tors. eta vs tors. theta energy: -139.843
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1546.747405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.747405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.626110 (E_RNA)
where:
Base-Base interactions energy: -1105.595
where: short stacking energy: -480.126
Base-Backbone interact. energy: -2.872
local terms energy: -440.159270
where:
bonds (distance) C4'-P energy: -77.783
bonds (distance) P-C4' energy: -77.108
flat angles C4'-P-C4' energy: -93.190
flat angles P-C4'-P energy: -64.316
tors. eta vs tors. theta energy: -127.762
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1474.843403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.922847 (E_RNA)
where:
Base-Base interactions energy: -1028.171
where: short stacking energy: -443.448
Base-Backbone interact. energy: -1.616
local terms energy: -447.135366
where:
bonds (distance) C4'-P energy: -91.466
bonds (distance) P-C4' energy: -79.219
flat angles C4'-P-C4' energy: -92.161
flat angles P-C4'-P energy: -63.571
tors. eta vs tors. theta energy: -120.718
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1442.722025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.722025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.819319 (E_RNA)
where:
Base-Base interactions energy: -1020.075
where: short stacking energy: -435.403
Base-Backbone interact. energy: -2.787
local terms energy: -422.957765
where:
bonds (distance) C4'-P energy: -74.824
bonds (distance) P-C4' energy: -78.779
flat angles C4'-P-C4' energy: -86.397
flat angles P-C4'-P energy: -66.903
tors. eta vs tors. theta energy: -116.054
Dist. restrs. and SS energy: 3.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1377.188038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.188038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.894395 (E_RNA)
where:
Base-Base interactions energy: -960.505
where: short stacking energy: -409.014
Base-Backbone interact. energy: -2.038
local terms energy: -416.351912
where:
bonds (distance) C4'-P energy: -76.777
bonds (distance) P-C4' energy: -76.172
flat angles C4'-P-C4' energy: -93.513
flat angles P-C4'-P energy: -62.819
tors. eta vs tors. theta energy: -107.071
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1324.785064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.494372 (E_RNA)
where:
Base-Base interactions energy: -927.646
where: short stacking energy: -407.889
Base-Backbone interact. energy: 0.578
local terms energy: -405.426410
where:
bonds (distance) C4'-P energy: -65.338
bonds (distance) P-C4' energy: -81.808
flat angles C4'-P-C4' energy: -80.835
flat angles P-C4'-P energy: -60.480
tors. eta vs tors. theta energy: -116.966
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -1271.219071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.219071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.170101 (E_RNA)
where:
Base-Base interactions energy: -890.589
where: short stacking energy: -374.176
Base-Backbone interact. energy: 0.225
local terms energy: -383.806724
where:
bonds (distance) C4'-P energy: -67.378
bonds (distance) P-C4' energy: -75.988
flat angles C4'-P-C4' energy: -85.174
flat angles P-C4'-P energy: -60.542
tors. eta vs tors. theta energy: -94.725
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -1217.818274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.818274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.070009 (E_RNA)
where:
Base-Base interactions energy: -848.110
where: short stacking energy: -356.082
Base-Backbone interact. energy: -2.964
local terms energy: -370.996735
where:
bonds (distance) C4'-P energy: -73.127
bonds (distance) P-C4' energy: -83.986
flat angles C4'-P-C4' energy: -63.339
flat angles P-C4'-P energy: -54.750
tors. eta vs tors. theta energy: -95.795
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1673.578420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.578420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.360055 (E_RNA)
where:
Base-Base interactions energy: -1186.874
where: short stacking energy: -496.196
Base-Backbone interact. energy: -1.812
local terms energy: -487.674417
where:
bonds (distance) C4'-P energy: -82.650
bonds (distance) P-C4' energy: -90.822
flat angles C4'-P-C4' energy: -101.482
flat angles P-C4'-P energy: -72.796
tors. eta vs tors. theta energy: -139.925
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1645.457783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.457783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.212120 (E_RNA)
where:
Base-Base interactions energy: -1146.541
where: short stacking energy: -499.306
Base-Backbone interact. energy: -0.818
local terms energy: -498.853369
where:
bonds (distance) C4'-P energy: -87.164
bonds (distance) P-C4' energy: -93.737
flat angles C4'-P-C4' energy: -104.099
flat angles P-C4'-P energy: -71.668
tors. eta vs tors. theta energy: -142.186
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1578.970378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.970378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.872051 (E_RNA)
where:
Base-Base interactions energy: -1115.467
where: short stacking energy: -473.602
Base-Backbone interact. energy: -3.675
local terms energy: -461.730829
where:
bonds (distance) C4'-P energy: -78.333
bonds (distance) P-C4' energy: -92.785
flat angles C4'-P-C4' energy: -97.253
flat angles P-C4'-P energy: -58.913
tors. eta vs tors. theta energy: -134.447
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1540.341669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.341669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.246213 (E_RNA)
where:
Base-Base interactions energy: -1103.614
where: short stacking energy: -451.278
Base-Backbone interact. energy: -0.787
local terms energy: -438.845080
where:
bonds (distance) C4'-P energy: -67.959
bonds (distance) P-C4' energy: -88.859
flat angles C4'-P-C4' energy: -94.571
flat angles P-C4'-P energy: -54.536
tors. eta vs tors. theta energy: -132.920
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1469.929929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.929929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.366620 (E_RNA)
where:
Base-Base interactions energy: -1057.497
where: short stacking energy: -433.234
Base-Backbone interact. energy: 1.139
local terms energy: -416.008777
where:
bonds (distance) C4'-P energy: -69.429
bonds (distance) P-C4' energy: -78.757
flat angles C4'-P-C4' energy: -90.821
flat angles P-C4'-P energy: -52.008
tors. eta vs tors. theta energy: -124.993
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1447.050244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.050244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.791115 (E_RNA)
where:
Base-Base interactions energy: -1038.403
where: short stacking energy: -443.283
Base-Backbone interact. energy: -0.026
local terms energy: -410.362794
where:
bonds (distance) C4'-P energy: -78.181
bonds (distance) P-C4' energy: -74.346
flat angles C4'-P-C4' energy: -88.175
flat angles P-C4'-P energy: -55.973
tors. eta vs tors. theta energy: -113.688
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1383.462481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.462481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.650563 (E_RNA)
where:
Base-Base interactions energy: -979.253
where: short stacking energy: -419.750
Base-Backbone interact. energy: -0.912
local terms energy: -406.485458
where:
bonds (distance) C4'-P energy: -81.090
bonds (distance) P-C4' energy: -78.860
flat angles C4'-P-C4' energy: -89.554
flat angles P-C4'-P energy: -39.438
tors. eta vs tors. theta energy: -117.543
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -1360.890896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.890896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.264639 (E_RNA)
where:
Base-Base interactions energy: -941.758
where: short stacking energy: -404.327
Base-Backbone interact. energy: -0.434
local terms energy: -426.072553
where:
bonds (distance) C4'-P energy: -78.717
bonds (distance) P-C4' energy: -80.424
flat angles C4'-P-C4' energy: -82.379
flat angles P-C4'-P energy: -70.382
tors. eta vs tors. theta energy: -114.170
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -1292.919936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.919936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.869991 (E_RNA)
where:
Base-Base interactions energy: -906.082
where: short stacking energy: -382.597
Base-Backbone interact. energy: 3.248
local terms energy: -395.036278
where:
bonds (distance) C4'-P energy: -65.226
bonds (distance) P-C4' energy: -89.443
flat angles C4'-P-C4' energy: -78.970
flat angles P-C4'-P energy: -60.669
tors. eta vs tors. theta energy: -100.728
Dist. restrs. and SS energy: 4.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -1218.438866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.438866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.696693 (E_RNA)
where:
Base-Base interactions energy: -862.197
where: short stacking energy: -363.221
Base-Backbone interact. energy: -1.552
local terms energy: -358.947056
where:
bonds (distance) C4'-P energy: -69.631
bonds (distance) P-C4' energy: -71.643
flat angles C4'-P-C4' energy: -79.925
flat angles P-C4'-P energy: -46.622
tors. eta vs tors. theta energy: -91.126
Dist. restrs. and SS energy: 4.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1691.585345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.585345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.194162 (E_RNA)
where:
Base-Base interactions energy: -1192.069
where: short stacking energy: -499.640
Base-Backbone interact. energy: 0.677
local terms energy: -502.801839
where:
bonds (distance) C4'-P energy: -95.311
bonds (distance) P-C4' energy: -91.840
flat angles C4'-P-C4' energy: -97.149
flat angles P-C4'-P energy: -75.414
tors. eta vs tors. theta energy: -143.088
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1637.968670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.968670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.818233 (E_RNA)
where:
Base-Base interactions energy: -1141.560
where: short stacking energy: -472.194
Base-Backbone interact. energy: -1.795
local terms energy: -496.463055
where:
bonds (distance) C4'-P energy: -85.869
bonds (distance) P-C4' energy: -91.038
flat angles C4'-P-C4' energy: -105.421
flat angles P-C4'-P energy: -78.022
tors. eta vs tors. theta energy: -136.112
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1595.784502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.784502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.751624 (E_RNA)
where:
Base-Base interactions energy: -1096.040
where: short stacking energy: -479.701
Base-Backbone interact. energy: -1.399
local terms energy: -500.312580
where:
bonds (distance) C4'-P energy: -87.793
bonds (distance) P-C4' energy: -100.738
flat angles C4'-P-C4' energy: -102.614
flat angles P-C4'-P energy: -58.938
tors. eta vs tors. theta energy: -150.229
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1521.951185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.951185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.359590 (E_RNA)
where:
Base-Base interactions energy: -1052.688
where: short stacking energy: -453.375
Base-Backbone interact. energy: -1.305
local terms energy: -470.366169
where:
bonds (distance) C4'-P energy: -85.950
bonds (distance) P-C4' energy: -92.121
flat angles C4'-P-C4' energy: -95.695
flat angles P-C4'-P energy: -69.159
tors. eta vs tors. theta energy: -127.441
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1504.806567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.410929 (E_RNA)
where:
Base-Base interactions energy: -1063.360
where: short stacking energy: -453.131
Base-Backbone interact. energy: -2.462
local terms energy: -443.589113
where:
bonds (distance) C4'-P energy: -72.824
bonds (distance) P-C4' energy: -75.928
flat angles C4'-P-C4' energy: -102.715
flat angles P-C4'-P energy: -60.636
tors. eta vs tors. theta energy: -131.485
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1428.088672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.943754 (E_RNA)
where:
Base-Base interactions energy: -1025.492
where: short stacking energy: -425.449
Base-Backbone interact. energy: -0.271
local terms energy: -404.180841
where:
bonds (distance) C4'-P energy: -62.892
bonds (distance) P-C4' energy: -75.181
flat angles C4'-P-C4' energy: -88.374
flat angles P-C4'-P energy: -49.524
tors. eta vs tors. theta energy: -128.211
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1359.350086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.350086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.103582 (E_RNA)
where:
Base-Base interactions energy: -976.233
where: short stacking energy: -399.145
Base-Backbone interact. energy: 0.492
local terms energy: -386.362028
where:
bonds (distance) C4'-P energy: -55.338
bonds (distance) P-C4' energy: -78.788
flat angles C4'-P-C4' energy: -89.310
flat angles P-C4'-P energy: -62.156
tors. eta vs tors. theta energy: -100.771
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -1371.251429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.251429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.399062 (E_RNA)
where:
Base-Base interactions energy: -972.259
where: short stacking energy: -418.035
Base-Backbone interact. energy: -1.041
local terms energy: -402.099605
where:
bonds (distance) C4'-P energy: -66.127
bonds (distance) P-C4' energy: -77.345
flat angles C4'-P-C4' energy: -91.695
flat angles P-C4'-P energy: -56.896
tors. eta vs tors. theta energy: -110.037
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -1259.472062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.472062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.254837 (E_RNA)
where:
Base-Base interactions energy: -879.160
where: short stacking energy: -359.164
Base-Backbone interact. energy: 1.260
local terms energy: -384.354875
where:
bonds (distance) C4'-P energy: -70.213
bonds (distance) P-C4' energy: -86.676
flat angles C4'-P-C4' energy: -79.255
flat angles P-C4'-P energy: -56.495
tors. eta vs tors. theta energy: -91.716
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -1228.169762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.169762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.030377 (E_RNA)
where:
Base-Base interactions energy: -864.215
where: short stacking energy: -355.113
Base-Backbone interact. energy: -2.701
local terms energy: -367.114728
where:
bonds (distance) C4'-P energy: -70.614
bonds (distance) P-C4' energy: -69.156
flat angles C4'-P-C4' energy: -95.344
flat angles P-C4'-P energy: -45.887
tors. eta vs tors. theta energy: -86.113
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1697.763068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.763068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.244163 (E_RNA)
where:
Base-Base interactions energy: -1189.067
where: short stacking energy: -505.746
Base-Backbone interact. energy: -1.705
local terms energy: -509.472121
where:
bonds (distance) C4'-P energy: -95.803
bonds (distance) P-C4' energy: -90.912
flat angles C4'-P-C4' energy: -113.530
flat angles P-C4'-P energy: -64.114
tors. eta vs tors. theta energy: -145.112
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1627.653735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.653735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.462165 (E_RNA)
where:
Base-Base interactions energy: -1138.666
where: short stacking energy: -475.370
Base-Backbone interact. energy: -2.034
local terms energy: -488.762423
where:
bonds (distance) C4'-P energy: -89.520
bonds (distance) P-C4' energy: -97.749
flat angles C4'-P-C4' energy: -97.202
flat angles P-C4'-P energy: -64.833
tors. eta vs tors. theta energy: -139.459
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1580.933928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.933928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.387339 (E_RNA)
where:
Base-Base interactions energy: -1108.374
where: short stacking energy: -486.045
Base-Backbone interact. energy: 1.818
local terms energy: -476.831489
where:
bonds (distance) C4'-P energy: -86.965
bonds (distance) P-C4' energy: -80.943
flat angles C4'-P-C4' energy: -104.947
flat angles P-C4'-P energy: -62.454
tors. eta vs tors. theta energy: -141.522
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1554.235660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.235660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.320110 (E_RNA)
where:
Base-Base interactions energy: -1106.168
where: short stacking energy: -469.332
Base-Backbone interact. energy: 2.128
local terms energy: -452.279762
where:
bonds (distance) C4'-P energy: -75.327
bonds (distance) P-C4' energy: -73.092
flat angles C4'-P-C4' energy: -91.094
flat angles P-C4'-P energy: -71.754
tors. eta vs tors. theta energy: -141.012
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1485.105359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.105359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.745683 (E_RNA)
where:
Base-Base interactions energy: -1036.941
where: short stacking energy: -438.463
Base-Backbone interact. energy: 0.186
local terms energy: -449.990527
where:
bonds (distance) C4'-P energy: -81.222
bonds (distance) P-C4' energy: -87.339
flat angles C4'-P-C4' energy: -91.998
flat angles P-C4'-P energy: -66.030
tors. eta vs tors. theta energy: -123.401
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1429.644248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.644248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.363969 (E_RNA)
where:
Base-Base interactions energy: -1006.525
where: short stacking energy: -422.422
Base-Backbone interact. energy: -1.675
local terms energy: -423.163533
where:
bonds (distance) C4'-P energy: -70.316
bonds (distance) P-C4' energy: -74.387
flat angles C4'-P-C4' energy: -102.704
flat angles P-C4'-P energy: -53.802
tors. eta vs tors. theta energy: -121.954
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -1377.746505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.746505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.783150 (E_RNA)
where:
Base-Base interactions energy: -970.132
where: short stacking energy: -397.862
Base-Backbone interact. energy: -0.721
local terms energy: -414.929676
where:
bonds (distance) C4'-P energy: -83.466
bonds (distance) P-C4' energy: -88.383
flat angles C4'-P-C4' energy: -89.430
flat angles P-C4'-P energy: -58.710
tors. eta vs tors. theta energy: -94.940
Dist. restrs. and SS energy: 8.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -1330.825824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.825824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.388215 (E_RNA)
where:
Base-Base interactions energy: -933.659
where: short stacking energy: -390.689
Base-Backbone interact. energy: -0.598
local terms energy: -400.131450
where:
bonds (distance) C4'-P energy: -64.849
bonds (distance) P-C4' energy: -74.810
flat angles C4'-P-C4' energy: -90.294
flat angles P-C4'-P energy: -67.895
tors. eta vs tors. theta energy: -102.283
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -1265.674865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.674865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.158962 (E_RNA)
where:
Base-Base interactions energy: -877.755
where: short stacking energy: -348.528
Base-Backbone interact. energy: -3.438
local terms energy: -385.965773
where:
bonds (distance) C4'-P energy: -67.366
bonds (distance) P-C4' energy: -78.263
flat angles C4'-P-C4' energy: -89.927
flat angles P-C4'-P energy: -58.315
tors. eta vs tors. theta energy: -92.095
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -1223.626861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.626861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.748733 (E_RNA)
where:
Base-Base interactions energy: -862.053
where: short stacking energy: -369.080
Base-Backbone interact. energy: 3.584
local terms energy: -368.279834
where:
bonds (distance) C4'-P energy: -79.582
bonds (distance) P-C4' energy: -70.212
flat angles C4'-P-C4' energy: -80.833
flat angles P-C4'-P energy: -42.378
tors. eta vs tors. theta energy: -95.274
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1687.411099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.411099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.126696 (E_RNA)
where:
Base-Base interactions energy: -1181.841
where: short stacking energy: -486.554
Base-Backbone interact. energy: -1.847
local terms energy: -506.438101
where:
bonds (distance) C4'-P energy: -96.448
bonds (distance) P-C4' energy: -100.095
flat angles C4'-P-C4' energy: -104.549
flat angles P-C4'-P energy: -60.130
tors. eta vs tors. theta energy: -145.216
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1640.013586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.013586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.825448 (E_RNA)
where:
Base-Base interactions energy: -1135.965
where: short stacking energy: -488.402
Base-Backbone interact. energy: -1.757
local terms energy: -504.102708
where:
bonds (distance) C4'-P energy: -95.861
bonds (distance) P-C4' energy: -87.031
flat angles C4'-P-C4' energy: -106.519
flat angles P-C4'-P energy: -70.818
tors. eta vs tors. theta energy: -143.874
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1559.560635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.560635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.271447 (E_RNA)
where:
Base-Base interactions energy: -1070.328
where: short stacking energy: -466.519
Base-Backbone interact. energy: 0.269
local terms energy: -491.211841
where:
bonds (distance) C4'-P energy: -87.753
bonds (distance) P-C4' energy: -88.502
flat angles C4'-P-C4' energy: -104.061
flat angles P-C4'-P energy: -72.676
tors. eta vs tors. theta energy: -138.220
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1544.944200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.944200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.179610 (E_RNA)
where:
Base-Base interactions energy: -1068.276
where: short stacking energy: -463.145
Base-Backbone interact. energy: -1.845
local terms energy: -478.058354
where:
bonds (distance) C4'-P energy: -78.654
bonds (distance) P-C4' energy: -91.730
flat angles C4'-P-C4' energy: -109.652
flat angles P-C4'-P energy: -61.644
tors. eta vs tors. theta energy: -136.379
Dist. restrs. and SS energy: 3.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1466.121128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.121128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.118576 (E_RNA)
where:
Base-Base interactions energy: -1009.182
where: short stacking energy: -435.658
Base-Backbone interact. energy: -1.490
local terms energy: -456.447399
where:
bonds (distance) C4'-P energy: -88.508
bonds (distance) P-C4' energy: -88.225
flat angles C4'-P-C4' energy: -94.423
flat angles P-C4'-P energy: -68.860
tors. eta vs tors. theta energy: -116.431
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1435.606807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.606807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.130395 (E_RNA)
where:
Base-Base interactions energy: -1009.872
where: short stacking energy: -445.624
Base-Backbone interact. energy: -2.432
local terms energy: -424.825970
where:
bonds (distance) C4'-P energy: -73.941
bonds (distance) P-C4' energy: -77.090
flat angles C4'-P-C4' energy: -90.541
flat angles P-C4'-P energy: -57.703
tors. eta vs tors. theta energy: -125.551
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -1392.006775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.006775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.245214 (E_RNA)
where:
Base-Base interactions energy: -975.064
where: short stacking energy: -406.663
Base-Backbone interact. energy: 1.552
local terms energy: -420.732589
where:
bonds (distance) C4'-P energy: -83.300
bonds (distance) P-C4' energy: -83.702
flat angles C4'-P-C4' energy: -86.370
flat angles P-C4'-P energy: -56.727
tors. eta vs tors. theta energy: -110.634
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -1356.160670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.160670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.053026 (E_RNA)
where:
Base-Base interactions energy: -939.810
where: short stacking energy: -361.655
Base-Backbone interact. energy: -3.090
local terms energy: -416.153204
where:
bonds (distance) C4'-P energy: -95.101
bonds (distance) P-C4' energy: -72.904
flat angles C4'-P-C4' energy: -91.419
flat angles P-C4'-P energy: -50.255
tors. eta vs tors. theta energy: -106.475
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -1264.825201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.825201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.102724 (E_RNA)
where:
Base-Base interactions energy: -899.369
where: short stacking energy: -364.935
Base-Backbone interact. energy: 1.962
local terms energy: -370.696126
where:
bonds (distance) C4'-P energy: -78.241
bonds (distance) P-C4' energy: -72.767
flat angles C4'-P-C4' energy: -76.734
flat angles P-C4'-P energy: -55.135
tors. eta vs tors. theta energy: -87.819
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -1240.324972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.324972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.709549 (E_RNA)
where:
Base-Base interactions energy: -876.819
where: short stacking energy: -365.754
Base-Backbone interact. energy: -0.779
local terms energy: -364.110700
where:
bonds (distance) C4'-P energy: -53.245
bonds (distance) P-C4' energy: -69.900
flat angles C4'-P-C4' energy: -87.861
flat angles P-C4'-P energy: -53.025
tors. eta vs tors. theta energy: -100.079
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1670.757458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.757458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.034028 (E_RNA)
where:
Base-Base interactions energy: -1175.974
where: short stacking energy: -486.533
Base-Backbone interact. energy: 0.099
local terms energy: -499.159172
where:
bonds (distance) C4'-P energy: -89.079
bonds (distance) P-C4' energy: -92.536
flat angles C4'-P-C4' energy: -104.386
flat angles P-C4'-P energy: -74.666
tors. eta vs tors. theta energy: -138.492
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1616.944163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.944163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.696298 (E_RNA)
where:
Base-Base interactions energy: -1120.859
where: short stacking energy: -494.762
Base-Backbone interact. energy: -1.268
local terms energy: -496.570060
where:
bonds (distance) C4'-P energy: -94.971
bonds (distance) P-C4' energy: -97.677
flat angles C4'-P-C4' energy: -104.532
flat angles P-C4'-P energy: -62.092
tors. eta vs tors. theta energy: -137.297
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1580.383506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.383506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.405555 (E_RNA)
where:
Base-Base interactions energy: -1083.279
where: short stacking energy: -467.577
Base-Backbone interact. energy: 0.424
local terms energy: -500.550547
where:
bonds (distance) C4'-P energy: -97.160
bonds (distance) P-C4' energy: -101.471
flat angles C4'-P-C4' energy: -101.590
flat angles P-C4'-P energy: -64.591
tors. eta vs tors. theta energy: -135.739
Dist. restrs. and SS energy: 3.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1571.080785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.080785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.209674 (E_RNA)
where:
Base-Base interactions energy: -1114.254
where: short stacking energy: -462.907
Base-Backbone interact. energy: -2.813
local terms energy: -456.143671
where:
bonds (distance) C4'-P energy: -84.997
bonds (distance) P-C4' energy: -68.566
flat angles C4'-P-C4' energy: -99.772
flat angles P-C4'-P energy: -59.845
tors. eta vs tors. theta energy: -142.964
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1443.467132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.467132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.199593 (E_RNA)
where:
Base-Base interactions energy: -1012.146
where: short stacking energy: -420.419
Base-Backbone interact. energy: -3.010
local terms energy: -431.043725
where:
bonds (distance) C4'-P energy: -67.080
bonds (distance) P-C4' energy: -92.291
flat angles C4'-P-C4' energy: -93.378
flat angles P-C4'-P energy: -53.402
tors. eta vs tors. theta energy: -124.893
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1415.287132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.287132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.236242 (E_RNA)
where:
Base-Base interactions energy: -980.964
where: short stacking energy: -421.555
Base-Backbone interact. energy: 0.253
local terms energy: -435.524661
where:
bonds (distance) C4'-P energy: -68.249
bonds (distance) P-C4' energy: -84.087
flat angles C4'-P-C4' energy: -98.420
flat angles P-C4'-P energy: -66.007
tors. eta vs tors. theta energy: -118.761
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1392.101974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.303667 (E_RNA)
where:
Base-Base interactions energy: -972.565
where: short stacking energy: -422.067
Base-Backbone interact. energy: -1.029
local terms energy: -421.710167
where:
bonds (distance) C4'-P energy: -67.461
bonds (distance) P-C4' energy: -96.140
flat angles C4'-P-C4' energy: -80.724
flat angles P-C4'-P energy: -61.475
tors. eta vs tors. theta energy: -115.910
Dist. restrs. and SS energy: 3.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -1335.990332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.990332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.645348 (E_RNA)
where:
Base-Base interactions energy: -951.353
where: short stacking energy: -398.965
Base-Backbone interact. energy: -1.295
local terms energy: -385.997199
where:
bonds (distance) C4'-P energy: -69.827
bonds (distance) P-C4' energy: -66.291
flat angles C4'-P-C4' energy: -84.168
flat angles P-C4'-P energy: -54.496
tors. eta vs tors. theta energy: -111.215
Dist. restrs. and SS energy: 2.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -1285.238459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.238459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.654255 (E_RNA)
where:
Base-Base interactions energy: -883.293
where: short stacking energy: -365.122
Base-Backbone interact. energy: -1.124
local terms energy: -404.236766
where:
bonds (distance) C4'-P energy: -87.350
bonds (distance) P-C4' energy: -84.283
flat angles C4'-P-C4' energy: -82.202
flat angles P-C4'-P energy: -46.198
tors. eta vs tors. theta energy: -104.204
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -1207.188083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.188083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.661406 (E_RNA)
where:
Base-Base interactions energy: -865.011
where: short stacking energy: -357.362
Base-Backbone interact. energy: 2.462
local terms energy: -347.112682
where:
bonds (distance) C4'-P energy: -77.239
bonds (distance) P-C4' energy: -51.752
flat angles C4'-P-C4' energy: -74.514
flat angles P-C4'-P energy: -48.833
tors. eta vs tors. theta energy: -94.775
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1663.168278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.168278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.095257 (E_RNA)
where:
Base-Base interactions energy: -1157.243
where: short stacking energy: -502.267
Base-Backbone interact. energy: -4.252
local terms energy: -503.600111
where:
bonds (distance) C4'-P energy: -88.779
bonds (distance) P-C4' energy: -99.514
flat angles C4'-P-C4' energy: -99.354
flat angles P-C4'-P energy: -67.689
tors. eta vs tors. theta energy: -148.265
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1620.060558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.060558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.018145 (E_RNA)
where:
Base-Base interactions energy: -1133.869
where: short stacking energy: -473.892
Base-Backbone interact. energy: -2.942
local terms energy: -484.206956
where:
bonds (distance) C4'-P energy: -97.018
bonds (distance) P-C4' energy: -97.919
flat angles C4'-P-C4' energy: -94.749
flat angles P-C4'-P energy: -59.128
tors. eta vs tors. theta energy: -135.393
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1604.750591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.750591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.615802 (E_RNA)
where:
Base-Base interactions energy: -1120.276
where: short stacking energy: -476.111
Base-Backbone interact. energy: -0.845
local terms energy: -486.494362
where:
bonds (distance) C4'-P energy: -88.262
bonds (distance) P-C4' energy: -95.854
flat angles C4'-P-C4' energy: -89.606
flat angles P-C4'-P energy: -61.370
tors. eta vs tors. theta energy: -151.402
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1553.725405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.725405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.482119 (E_RNA)
where:
Base-Base interactions energy: -1079.770
where: short stacking energy: -462.257
Base-Backbone interact. energy: 0.140
local terms energy: -475.852132
where:
bonds (distance) C4'-P energy: -85.367
bonds (distance) P-C4' energy: -92.697
flat angles C4'-P-C4' energy: -94.311
flat angles P-C4'-P energy: -69.638
tors. eta vs tors. theta energy: -133.840
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1496.305013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.305013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.928002 (E_RNA)
where:
Base-Base interactions energy: -1040.079
where: short stacking energy: -443.082
Base-Backbone interact. energy: -2.734
local terms energy: -455.115547
where:
bonds (distance) C4'-P energy: -82.433
bonds (distance) P-C4' energy: -80.625
flat angles C4'-P-C4' energy: -96.077
flat angles P-C4'-P energy: -68.788
tors. eta vs tors. theta energy: -127.192
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1425.213446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.213446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.642521 (E_RNA)
where:
Base-Base interactions energy: -1006.772
where: short stacking energy: -432.655
Base-Backbone interact. energy: -2.925
local terms energy: -417.945460
where:
bonds (distance) C4'-P energy: -67.671
bonds (distance) P-C4' energy: -68.286
flat angles C4'-P-C4' energy: -91.295
flat angles P-C4'-P energy: -70.373
tors. eta vs tors. theta energy: -120.321
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -1375.642414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.642414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.714449 (E_RNA)
where:
Base-Base interactions energy: -954.491
where: short stacking energy: -400.239
Base-Backbone interact. energy: -3.087
local terms energy: -420.136671
where:
bonds (distance) C4'-P energy: -69.553
bonds (distance) P-C4' energy: -86.689
flat angles C4'-P-C4' energy: -93.181
flat angles P-C4'-P energy: -55.976
tors. eta vs tors. theta energy: -114.738
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -1349.353147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.353147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.968613 (E_RNA)
where:
Base-Base interactions energy: -945.383
where: short stacking energy: -402.059
Base-Backbone interact. energy: 0.397
local terms energy: -407.982540
where:
bonds (distance) C4'-P energy: -68.818
bonds (distance) P-C4' energy: -85.750
flat angles C4'-P-C4' energy: -90.812
flat angles P-C4'-P energy: -55.132
tors. eta vs tors. theta energy: -107.471
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -1286.447520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.447520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.282264 (E_RNA)
where:
Base-Base interactions energy: -928.196
where: short stacking energy: -367.485
Base-Backbone interact. energy: -1.654
local terms energy: -358.432111
where:
bonds (distance) C4'-P energy: -49.402
bonds (distance) P-C4' energy: -72.682
flat angles C4'-P-C4' energy: -86.388
flat angles P-C4'-P energy: -58.073
tors. eta vs tors. theta energy: -91.887
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -1166.389039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.389039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.658727 (E_RNA)
where:
Base-Base interactions energy: -842.343
where: short stacking energy: -339.153
Base-Backbone interact. energy: 0.609
local terms energy: -326.924878
where:
bonds (distance) C4'-P energy: -57.936
bonds (distance) P-C4' energy: -67.801
flat angles C4'-P-C4' energy: -75.842
flat angles P-C4'-P energy: -45.261
tors. eta vs tors. theta energy: -80.086
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1694.722980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.722980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.608606 (E_RNA)
where:
Base-Base interactions energy: -1173.922
where: short stacking energy: -522.843
Base-Backbone interact. energy: -2.772
local terms energy: -519.914109
where:
bonds (distance) C4'-P energy: -90.580
bonds (distance) P-C4' energy: -98.542
flat angles C4'-P-C4' energy: -105.150
flat angles P-C4'-P energy: -69.272
tors. eta vs tors. theta energy: -156.369
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1614.767301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.767301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.045557 (E_RNA)
where:
Base-Base interactions energy: -1135.642
where: short stacking energy: -480.954
Base-Backbone interact. energy: -2.367
local terms energy: -478.037068
where:
bonds (distance) C4'-P energy: -82.810
bonds (distance) P-C4' energy: -94.843
flat angles C4'-P-C4' energy: -94.228
flat angles P-C4'-P energy: -67.696
tors. eta vs tors. theta energy: -138.461
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1565.131680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.131680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.145255 (E_RNA)
where:
Base-Base interactions energy: -1095.251
where: short stacking energy: -474.374
Base-Backbone interact. energy: -3.523
local terms energy: -468.371694
where:
bonds (distance) C4'-P energy: -82.370
bonds (distance) P-C4' energy: -82.497
flat angles C4'-P-C4' energy: -104.554
flat angles P-C4'-P energy: -61.912
tors. eta vs tors. theta energy: -137.038
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1576.541511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.541511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.762317 (E_RNA)
where:
Base-Base interactions energy: -1088.128
where: short stacking energy: -451.211
Base-Backbone interact. energy: -1.125
local terms energy: -489.508634
where:
bonds (distance) C4'-P energy: -93.607
bonds (distance) P-C4' energy: -76.741
flat angles C4'-P-C4' energy: -112.515
flat angles P-C4'-P energy: -75.485
tors. eta vs tors. theta energy: -131.161
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1454.127215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.127215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.736910 (E_RNA)
where:
Base-Base interactions energy: -1018.611
where: short stacking energy: -430.016
Base-Backbone interact. energy: 4.883
local terms energy: -442.008186
where:
bonds (distance) C4'-P energy: -79.106
bonds (distance) P-C4' energy: -81.572
flat angles C4'-P-C4' energy: -97.511
flat angles P-C4'-P energy: -65.960
tors. eta vs tors. theta energy: -117.858
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1420.131529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.131529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.115145 (E_RNA)
where:
Base-Base interactions energy: -973.080
where: short stacking energy: -409.364
Base-Backbone interact. energy: -0.339
local terms energy: -451.695691
where:
bonds (distance) C4'-P energy: -80.580
bonds (distance) P-C4' energy: -101.115
flat angles C4'-P-C4' energy: -97.823
flat angles P-C4'-P energy: -63.936
tors. eta vs tors. theta energy: -108.241
Dist. restrs. and SS energy: 4.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -1399.977448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.977448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.751694 (E_RNA)
where:
Base-Base interactions energy: -981.272
where: short stacking energy: -412.738
Base-Backbone interact. energy: -1.709
local terms energy: -418.770664
where:
bonds (distance) C4'-P energy: -83.253
bonds (distance) P-C4' energy: -84.834
flat angles C4'-P-C4' energy: -80.238
flat angles P-C4'-P energy: -59.734
tors. eta vs tors. theta energy: -110.711
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -1355.270888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.270888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.796674 (E_RNA)
where:
Base-Base interactions energy: -949.360
where: short stacking energy: -404.579
Base-Backbone interact. energy: 0.166
local terms energy: -408.602698
where:
bonds (distance) C4'-P energy: -66.820
bonds (distance) P-C4' energy: -74.545
flat angles C4'-P-C4' energy: -92.441
flat angles P-C4'-P energy: -63.982
tors. eta vs tors. theta energy: -110.814
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -1309.858214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.858214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.558684 (E_RNA)
where:
Base-Base interactions energy: -906.177
where: short stacking energy: -374.040
Base-Backbone interact. energy: 3.694
local terms energy: -415.076205
where:
bonds (distance) C4'-P energy: -82.180
bonds (distance) P-C4' energy: -92.793
flat angles C4'-P-C4' energy: -94.824
flat angles P-C4'-P energy: -48.510
tors. eta vs tors. theta energy: -96.768
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -1192.673668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.673668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.694013 (E_RNA)
where:
Base-Base interactions energy: -839.961
where: short stacking energy: -360.798
Base-Backbone interact. energy: -1.102
local terms energy: -354.631366
where:
bonds (distance) C4'-P energy: -71.115
bonds (distance) P-C4' energy: -73.206
flat angles C4'-P-C4' energy: -65.558
flat angles P-C4'-P energy: -59.681
tors. eta vs tors. theta energy: -85.071
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1687.670771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.670771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.000410 (E_RNA)
where:
Base-Base interactions energy: -1167.710
where: short stacking energy: -526.601
Base-Backbone interact. energy: -1.858
local terms energy: -519.433011
where:
bonds (distance) C4'-P energy: -93.196
bonds (distance) P-C4' energy: -97.562
flat angles C4'-P-C4' energy: -106.192
flat angles P-C4'-P energy: -67.540
tors. eta vs tors. theta energy: -154.942
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1632.309219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.309219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.797874 (E_RNA)
where:
Base-Base interactions energy: -1133.946
where: short stacking energy: -495.243
Base-Backbone interact. energy: -2.059
local terms energy: -497.792745
where:
bonds (distance) C4'-P energy: -92.401
bonds (distance) P-C4' energy: -94.157
flat angles C4'-P-C4' energy: -98.299
flat angles P-C4'-P energy: -69.034
tors. eta vs tors. theta energy: -143.901
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1590.846460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.846460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.678744 (E_RNA)
where:
Base-Base interactions energy: -1122.422
where: short stacking energy: -488.056
Base-Backbone interact. energy: 0.885
local terms energy: -472.141579
where:
bonds (distance) C4'-P energy: -84.381
bonds (distance) P-C4' energy: -80.867
flat angles C4'-P-C4' energy: -108.594
flat angles P-C4'-P energy: -59.425
tors. eta vs tors. theta energy: -138.875
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1533.362270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.362270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.646427 (E_RNA)
where:
Base-Base interactions energy: -1072.960
where: short stacking energy: -468.626
Base-Backbone interact. energy: -2.363
local terms energy: -462.323087
where:
bonds (distance) C4'-P energy: -74.751
bonds (distance) P-C4' energy: -95.411
flat angles C4'-P-C4' energy: -95.543
flat angles P-C4'-P energy: -56.510
tors. eta vs tors. theta energy: -140.108
Dist. restrs. and SS energy: 4.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1472.134675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.134675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.396924 (E_RNA)
where:
Base-Base interactions energy: -1047.306
where: short stacking energy: -442.525
Base-Backbone interact. energy: -1.145
local terms energy: -426.945186
where:
bonds (distance) C4'-P energy: -75.839
bonds (distance) P-C4' energy: -71.651
flat angles C4'-P-C4' energy: -98.335
flat angles P-C4'-P energy: -64.301
tors. eta vs tors. theta energy: -116.820
Dist. restrs. and SS energy: 3.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1394.652758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.652758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.352206 (E_RNA)
where:
Base-Base interactions energy: -977.191
where: short stacking energy: -401.828
Base-Backbone interact. energy: -1.780
local terms energy: -416.381268
where:
bonds (distance) C4'-P energy: -76.046
bonds (distance) P-C4' energy: -84.511
flat angles C4'-P-C4' energy: -79.527
flat angles P-C4'-P energy: -63.165
tors. eta vs tors. theta energy: -113.133
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -1410.933719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.933719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.323712 (E_RNA)
where:
Base-Base interactions energy: -992.791
where: short stacking energy: -410.941
Base-Backbone interact. energy: -2.376
local terms energy: -418.156972
where:
bonds (distance) C4'-P energy: -70.001
bonds (distance) P-C4' energy: -80.170
flat angles C4'-P-C4' energy: -99.989
flat angles P-C4'-P energy: -50.635
tors. eta vs tors. theta energy: -117.362
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -1381.084184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.084184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.451001 (E_RNA)
where:
Base-Base interactions energy: -975.442
where: short stacking energy: -417.376
Base-Backbone interact. energy: -3.386
local terms energy: -404.623255
where:
bonds (distance) C4'-P energy: -72.546
bonds (distance) P-C4' energy: -76.550
flat angles C4'-P-C4' energy: -91.385
flat angles P-C4'-P energy: -61.669
tors. eta vs tors. theta energy: -102.473
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -1292.904521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.904521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.746163 (E_RNA)
where:
Base-Base interactions energy: -918.213
where: short stacking energy: -379.958
Base-Backbone interact. energy: 3.949
local terms energy: -380.482127
where:
bonds (distance) C4'-P energy: -75.997
bonds (distance) P-C4' energy: -64.665
flat angles C4'-P-C4' energy: -86.117
flat angles P-C4'-P energy: -56.170
tors. eta vs tors. theta energy: -97.532
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -1233.982488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.982488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.878100 (E_RNA)
where:
Base-Base interactions energy: -859.511
where: short stacking energy: -339.506
Base-Backbone interact. energy: -1.562
local terms energy: -377.804729
where:
bonds (distance) C4'-P energy: -79.108
bonds (distance) P-C4' energy: -82.528
flat angles C4'-P-C4' energy: -74.160
flat angles P-C4'-P energy: -42.248
tors. eta vs tors. theta energy: -99.761
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1686.377492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.377492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.332032 (E_RNA)
where:
Base-Base interactions energy: -1188.154
where: short stacking energy: -499.474
Base-Backbone interact. energy: -1.736
local terms energy: -497.441251
where:
bonds (distance) C4'-P energy: -89.573
bonds (distance) P-C4' energy: -88.950
flat angles C4'-P-C4' energy: -101.310
flat angles P-C4'-P energy: -74.298
tors. eta vs tors. theta energy: -143.310
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1647.273725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.273725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.364675 (E_RNA)
where:
Base-Base interactions energy: -1164.365
where: short stacking energy: -473.360
Base-Backbone interact. energy: -1.776
local terms energy: -482.224380
where:
bonds (distance) C4'-P energy: -85.441
bonds (distance) P-C4' energy: -89.155
flat angles C4'-P-C4' energy: -98.263
flat angles P-C4'-P energy: -70.466
tors. eta vs tors. theta energy: -138.898
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1591.241452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.241452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.016963 (E_RNA)
where:
Base-Base interactions energy: -1117.278
where: short stacking energy: -465.156
Base-Backbone interact. energy: 1.309
local terms energy: -478.048349
where:
bonds (distance) C4'-P energy: -89.003
bonds (distance) P-C4' energy: -87.598
flat angles C4'-P-C4' energy: -103.437
flat angles P-C4'-P energy: -56.738
tors. eta vs tors. theta energy: -141.273
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1532.370794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.370794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.605584 (E_RNA)
where:
Base-Base interactions energy: -1088.092
where: short stacking energy: -440.666
Base-Backbone interact. energy: -1.491
local terms energy: -445.022082
where:
bonds (distance) C4'-P energy: -72.226
bonds (distance) P-C4' energy: -82.400
flat angles C4'-P-C4' energy: -93.685
flat angles P-C4'-P energy: -67.378
tors. eta vs tors. theta energy: -129.333
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1465.188043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.188043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.185764 (E_RNA)
where:
Base-Base interactions energy: -1013.024
where: short stacking energy: -416.056
Base-Backbone interact. energy: -1.799
local terms energy: -451.362046
where:
bonds (distance) C4'-P energy: -86.314
bonds (distance) P-C4' energy: -85.682
flat angles C4'-P-C4' energy: -97.936
flat angles P-C4'-P energy: -67.046
tors. eta vs tors. theta energy: -114.384
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1408.897131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.897131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.534681 (E_RNA)
where:
Base-Base interactions energy: -987.348
where: short stacking energy: -417.557
Base-Backbone interact. energy: 0.171
local terms energy: -424.357894
where:
bonds (distance) C4'-P energy: -84.307
bonds (distance) P-C4' energy: -66.360
flat angles C4'-P-C4' energy: -90.698
flat angles P-C4'-P energy: -60.255
tors. eta vs tors. theta energy: -122.738
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1376.358732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.358732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.961354 (E_RNA)
where:
Base-Base interactions energy: -962.471
where: short stacking energy: -396.274
Base-Backbone interact. energy: -2.274
local terms energy: -413.216543
where:
bonds (distance) C4'-P energy: -64.526
bonds (distance) P-C4' energy: -84.053
flat angles C4'-P-C4' energy: -83.904
flat angles P-C4'-P energy: -74.096
tors. eta vs tors. theta energy: -106.638
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -1297.328101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.328101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.953856 (E_RNA)
where:
Base-Base interactions energy: -925.865
where: short stacking energy: -378.724
Base-Backbone interact. energy: 0.696
local terms energy: -376.784945
where:
bonds (distance) C4'-P energy: -60.907
bonds (distance) P-C4' energy: -81.718
flat angles C4'-P-C4' energy: -90.139
flat angles P-C4'-P energy: -50.467
tors. eta vs tors. theta energy: -93.554
Dist. restrs. and SS energy: 4.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -1260.233838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.233838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.972103 (E_RNA)
where:
Base-Base interactions energy: -887.756
where: short stacking energy: -376.128
Base-Backbone interact. energy: 0.364
local terms energy: -377.580254
where:
bonds (distance) C4'-P energy: -71.052
bonds (distance) P-C4' energy: -77.554
flat angles C4'-P-C4' energy: -87.312
flat angles P-C4'-P energy: -47.798
tors. eta vs tors. theta energy: -93.865
Dist. restrs. and SS energy: 4.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -1293.045702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.045702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.855239 (E_RNA)
where:
Base-Base interactions energy: -909.539
where: short stacking energy: -375.309
Base-Backbone interact. energy: -2.784
local terms energy: -384.532417
where:
bonds (distance) C4'-P energy: -68.312
bonds (distance) P-C4' energy: -73.251
flat angles C4'-P-C4' energy: -86.838
flat angles P-C4'-P energy: -50.730
tors. eta vs tors. theta energy: -105.401
Dist. restrs. and SS energy: 3.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1704.472879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.472879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.268898 (E_RNA)
where:
Base-Base interactions energy: -1195.130
where: short stacking energy: -534.781
Base-Backbone interact. energy: -2.387
local terms energy: -507.752044
where:
bonds (distance) C4'-P energy: -97.509
bonds (distance) P-C4' energy: -87.078
flat angles C4'-P-C4' energy: -111.151
flat angles P-C4'-P energy: -60.965
tors. eta vs tors. theta energy: -151.050
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1603.609505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.609505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.524093 (E_RNA)
where:
Base-Base interactions energy: -1148.942
where: short stacking energy: -471.194
Base-Backbone interact. energy: -1.852
local terms energy: -453.729486
where:
bonds (distance) C4'-P energy: -73.735
bonds (distance) P-C4' energy: -81.297
flat angles C4'-P-C4' energy: -93.591
flat angles P-C4'-P energy: -67.365
tors. eta vs tors. theta energy: -137.741
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1586.614135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.614135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.951876 (E_RNA)
where:
Base-Base interactions energy: -1100.405
where: short stacking energy: -456.752
Base-Backbone interact. energy: -1.582
local terms energy: -486.964688
where:
bonds (distance) C4'-P energy: -89.564
bonds (distance) P-C4' energy: -93.048
flat angles C4'-P-C4' energy: -105.715
flat angles P-C4'-P energy: -62.847
tors. eta vs tors. theta energy: -135.791
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1579.220848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.050443 (E_RNA)
where:
Base-Base interactions energy: -1111.887
where: short stacking energy: -473.103
Base-Backbone interact. energy: 2.011
local terms energy: -471.173954
where:
bonds (distance) C4'-P energy: -101.739
bonds (distance) P-C4' energy: -82.890
flat angles C4'-P-C4' energy: -93.533
flat angles P-C4'-P energy: -58.246
tors. eta vs tors. theta energy: -134.766
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1465.565903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.565903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.554609 (E_RNA)
where:
Base-Base interactions energy: -1029.487
where: short stacking energy: -432.227
Base-Backbone interact. energy: -1.234
local terms energy: -436.833923
where:
bonds (distance) C4'-P energy: -87.334
bonds (distance) P-C4' energy: -83.234
flat angles C4'-P-C4' energy: -89.142
flat angles P-C4'-P energy: -56.140
tors. eta vs tors. theta energy: -120.984
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1393.095330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.095330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.971648 (E_RNA)
where:
Base-Base interactions energy: -993.302
where: short stacking energy: -406.596
Base-Backbone interact. energy: -1.687
local terms energy: -399.982854
where:
bonds (distance) C4'-P energy: -71.843
bonds (distance) P-C4' energy: -71.198
flat angles C4'-P-C4' energy: -87.470
flat angles P-C4'-P energy: -63.893
tors. eta vs tors. theta energy: -105.579
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1358.647830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.647830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.254198 (E_RNA)
where:
Base-Base interactions energy: -951.638
where: short stacking energy: -410.808
Base-Backbone interact. energy: -3.321
local terms energy: -406.295428
where:
bonds (distance) C4'-P energy: -78.042
bonds (distance) P-C4' energy: -76.834
flat angles C4'-P-C4' energy: -88.763
flat angles P-C4'-P energy: -50.124
tors. eta vs tors. theta energy: -112.532
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1304.743276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.743276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.836018 (E_RNA)
where:
Base-Base interactions energy: -919.412
where: short stacking energy: -374.689
Base-Backbone interact. energy: -1.380
local terms energy: -390.043841
where:
bonds (distance) C4'-P energy: -67.237
bonds (distance) P-C4' energy: -90.990
flat angles C4'-P-C4' energy: -85.506
flat angles P-C4'-P energy: -41.660
tors. eta vs tors. theta energy: -104.651
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -1271.837521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.837521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.548345 (E_RNA)
where:
Base-Base interactions energy: -912.076
where: short stacking energy: -381.039
Base-Backbone interact. energy: -1.188
local terms energy: -362.284962
where:
bonds (distance) C4'-P energy: -62.291
bonds (distance) P-C4' energy: -74.626
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -58.557
tors. eta vs tors. theta energy: -96.257
Dist. restrs. and SS energy: 3.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -1237.165710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.165710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.556791 (E_RNA)
where:
Base-Base interactions energy: -868.764
where: short stacking energy: -352.463
Base-Backbone interact. energy: -0.459
local terms energy: -370.333770
where:
bonds (distance) C4'-P energy: -70.933
bonds (distance) P-C4' energy: -70.549
flat angles C4'-P-C4' energy: -80.057
flat angles P-C4'-P energy: -59.318
tors. eta vs tors. theta energy: -89.477
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1705.898634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.898634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.241495 (E_RNA)
where:
Base-Base interactions energy: -1196.703
where: short stacking energy: -514.230
Base-Backbone interact. energy: -2.572
local terms energy: -507.967053
where:
bonds (distance) C4'-P energy: -96.482
bonds (distance) P-C4' energy: -88.199
flat angles C4'-P-C4' energy: -107.983
flat angles P-C4'-P energy: -69.107
tors. eta vs tors. theta energy: -146.195
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1609.461807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.461807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.776166 (E_RNA)
where:
Base-Base interactions energy: -1131.072
where: short stacking energy: -489.759
Base-Backbone interact. energy: -1.524
local terms energy: -479.180296
where:
bonds (distance) C4'-P energy: -91.855
bonds (distance) P-C4' energy: -87.912
flat angles C4'-P-C4' energy: -103.016
flat angles P-C4'-P energy: -66.513
tors. eta vs tors. theta energy: -129.884
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1590.911129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.205900 (E_RNA)
where:
Base-Base interactions energy: -1105.076
where: short stacking energy: -503.725
Base-Backbone interact. energy: -2.495
local terms energy: -484.635415
where:
bonds (distance) C4'-P energy: -73.898
bonds (distance) P-C4' energy: -87.025
flat angles C4'-P-C4' energy: -103.872
flat angles P-C4'-P energy: -67.959
tors. eta vs tors. theta energy: -151.881
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1580.823860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.072323 (E_RNA)
where:
Base-Base interactions energy: -1112.386
where: short stacking energy: -475.087
Base-Backbone interact. energy: -2.568
local terms energy: -468.118433
where:
bonds (distance) C4'-P energy: -86.604
bonds (distance) P-C4' energy: -72.396
flat angles C4'-P-C4' energy: -107.325
flat angles P-C4'-P energy: -60.203
tors. eta vs tors. theta energy: -141.590
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1461.706748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.706748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.728708 (E_RNA)
where:
Base-Base interactions energy: -1006.333
where: short stacking energy: -427.792
Base-Backbone interact. energy: -0.834
local terms energy: -456.560929
where:
bonds (distance) C4'-P energy: -87.517
bonds (distance) P-C4' energy: -79.102
flat angles C4'-P-C4' energy: -105.895
flat angles P-C4'-P energy: -65.421
tors. eta vs tors. theta energy: -118.626
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1397.025918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.025918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.415528 (E_RNA)
where:
Base-Base interactions energy: -1000.991
where: short stacking energy: -410.528
Base-Backbone interact. energy: -1.523
local terms energy: -395.901061
where:
bonds (distance) C4'-P energy: -69.861
bonds (distance) P-C4' energy: -82.610
flat angles C4'-P-C4' energy: -79.141
flat angles P-C4'-P energy: -57.375
tors. eta vs tors. theta energy: -106.915
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -1370.657464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.657464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.709047 (E_RNA)
where:
Base-Base interactions energy: -963.534
where: short stacking energy: -399.457
Base-Backbone interact. energy: 3.982
local terms energy: -413.156901
where:
bonds (distance) C4'-P energy: -74.740
bonds (distance) P-C4' energy: -80.852
flat angles C4'-P-C4' energy: -94.557
flat angles P-C4'-P energy: -60.279
tors. eta vs tors. theta energy: -102.729
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -1315.831269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.831269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.009469 (E_RNA)
where:
Base-Base interactions energy: -903.017
where: short stacking energy: -381.140
Base-Backbone interact. energy: -0.850
local terms energy: -413.141862
where:
bonds (distance) C4'-P energy: -74.083
bonds (distance) P-C4' energy: -78.640
flat angles C4'-P-C4' energy: -88.348
flat angles P-C4'-P energy: -64.701
tors. eta vs tors. theta energy: -107.370
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -1299.599169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.599169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.932392 (E_RNA)
where:
Base-Base interactions energy: -885.556
where: short stacking energy: -368.765
Base-Backbone interact. energy: -2.647
local terms energy: -416.729974
where:
bonds (distance) C4'-P energy: -83.888
bonds (distance) P-C4' energy: -69.096
flat angles C4'-P-C4' energy: -87.852
flat angles P-C4'-P energy: -64.296
tors. eta vs tors. theta energy: -111.599
Dist. restrs. and SS energy: 5.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -1271.957039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.608013 (E_RNA)
where:
Base-Base interactions energy: -898.268
where: short stacking energy: -386.186
Base-Backbone interact. energy: -1.635
local terms energy: -373.705502
where:
bonds (distance) C4'-P energy: -68.039
bonds (distance) P-C4' energy: -62.103
flat angles C4'-P-C4' energy: -89.508
flat angles P-C4'-P energy: -54.470
tors. eta vs tors. theta energy: -99.587
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1671.529613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.529613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.967053 (E_RNA)
where:
Base-Base interactions energy: -1190.360
where: short stacking energy: -502.721
Base-Backbone interact. energy: -0.243
local terms energy: -482.364036
where:
bonds (distance) C4'-P energy: -93.146
bonds (distance) P-C4' energy: -84.596
flat angles C4'-P-C4' energy: -102.621
flat angles P-C4'-P energy: -60.341
tors. eta vs tors. theta energy: -141.660
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1581.505358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.505358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.779036 (E_RNA)
where:
Base-Base interactions energy: -1106.280
where: short stacking energy: -467.418
Base-Backbone interact. energy: -0.391
local terms energy: -478.108234
where:
bonds (distance) C4'-P energy: -87.651
bonds (distance) P-C4' energy: -95.358
flat angles C4'-P-C4' energy: -102.060
flat angles P-C4'-P energy: -63.407
tors. eta vs tors. theta energy: -129.633
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1592.607112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.607112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.625432 (E_RNA)
where:
Base-Base interactions energy: -1112.372
where: short stacking energy: -498.067
Base-Backbone interact. energy: -1.001
local terms energy: -481.252088
where:
bonds (distance) C4'-P energy: -86.788
bonds (distance) P-C4' energy: -92.529
flat angles C4'-P-C4' energy: -105.182
flat angles P-C4'-P energy: -61.676
tors. eta vs tors. theta energy: -135.078
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1536.481356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.481356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.882921 (E_RNA)
where:
Base-Base interactions energy: -1070.808
where: short stacking energy: -487.343
Base-Backbone interact. energy: -4.000
local terms energy: -465.074726
where:
bonds (distance) C4'-P energy: -70.881
bonds (distance) P-C4' energy: -84.748
flat angles C4'-P-C4' energy: -101.904
flat angles P-C4'-P energy: -64.526
tors. eta vs tors. theta energy: -143.015
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1499.786434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.786434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.263314 (E_RNA)
where:
Base-Base interactions energy: -1053.990
where: short stacking energy: -429.329
Base-Backbone interact. energy: -0.311
local terms energy: -446.961565
where:
bonds (distance) C4'-P energy: -79.858
bonds (distance) P-C4' energy: -84.676
flat angles C4'-P-C4' energy: -87.135
flat angles P-C4'-P energy: -61.920
tors. eta vs tors. theta energy: -133.373
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1458.475591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.475591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.625681 (E_RNA)
where:
Base-Base interactions energy: -1012.169
where: short stacking energy: -419.278
Base-Backbone interact. energy: -1.602
local terms energy: -445.854108
where:
bonds (distance) C4'-P energy: -86.990
bonds (distance) P-C4' energy: -85.960
flat angles C4'-P-C4' energy: -88.457
flat angles P-C4'-P energy: -75.777
tors. eta vs tors. theta energy: -108.670
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -1383.323347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.542969 (E_RNA)
where:
Base-Base interactions energy: -971.595
where: short stacking energy: -398.572
Base-Backbone interact. energy: -0.804
local terms energy: -412.143672
where:
bonds (distance) C4'-P energy: -71.900
bonds (distance) P-C4' energy: -75.587
flat angles C4'-P-C4' energy: -96.684
flat angles P-C4'-P energy: -61.911
tors. eta vs tors. theta energy: -106.062
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -1321.001416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.001416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.679666 (E_RNA)
where:
Base-Base interactions energy: -926.911
where: short stacking energy: -403.648
Base-Backbone interact. energy: 0.391
local terms energy: -396.159629
where:
bonds (distance) C4'-P energy: -78.377
bonds (distance) P-C4' energy: -71.207
flat angles C4'-P-C4' energy: -74.672
flat angles P-C4'-P energy: -63.791
tors. eta vs tors. theta energy: -108.113
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -1277.082056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.082056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.236226 (E_RNA)
where:
Base-Base interactions energy: -900.247
where: short stacking energy: -377.139
Base-Backbone interact. energy: -0.126
local terms energy: -379.862798
where:
bonds (distance) C4'-P energy: -79.215
bonds (distance) P-C4' energy: -77.408
flat angles C4'-P-C4' energy: -73.732
flat angles P-C4'-P energy: -50.453
tors. eta vs tors. theta energy: -99.056
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -1196.919946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.919946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.540346 (E_RNA)
where:
Base-Base interactions energy: -842.317
where: short stacking energy: -336.430
Base-Backbone interact. energy: -0.599
local terms energy: -359.624770
where:
bonds (distance) C4'-P energy: -57.027
bonds (distance) P-C4' energy: -73.255
flat angles C4'-P-C4' energy: -84.099
flat angles P-C4'-P energy: -58.668
tors. eta vs tors. theta energy: -86.575
Dist. restrs. and SS energy: 5.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1689.523073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.523073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.825217 (E_RNA)
where:
Base-Base interactions energy: -1174.321
where: short stacking energy: -485.676
Base-Backbone interact. energy: 0.421
local terms energy: -517.924610
where:
bonds (distance) C4'-P energy: -111.729
bonds (distance) P-C4' energy: -81.717
flat angles C4'-P-C4' energy: -108.244
flat angles P-C4'-P energy: -77.782
tors. eta vs tors. theta energy: -138.453
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1636.686914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.686914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.803136 (E_RNA)
where:
Base-Base interactions energy: -1126.878
where: short stacking energy: -479.035
Base-Backbone interact. energy: 0.250
local terms energy: -513.175109
where:
bonds (distance) C4'-P energy: -86.746
bonds (distance) P-C4' energy: -102.304
flat angles C4'-P-C4' energy: -110.059
flat angles P-C4'-P energy: -74.937
tors. eta vs tors. theta energy: -139.128
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1548.418859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.418859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.781899 (E_RNA)
where:
Base-Base interactions energy: -1082.698
where: short stacking energy: -469.934
Base-Backbone interact. energy: -1.302
local terms energy: -465.781507
where:
bonds (distance) C4'-P energy: -87.834
bonds (distance) P-C4' energy: -85.749
flat angles C4'-P-C4' energy: -92.587
flat angles P-C4'-P energy: -64.151
tors. eta vs tors. theta energy: -135.460
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1513.481289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.481289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.111570 (E_RNA)
where:
Base-Base interactions energy: -1062.635
where: short stacking energy: -465.640
Base-Backbone interact. energy: -0.817
local terms energy: -451.659489
where:
bonds (distance) C4'-P energy: -81.887
bonds (distance) P-C4' energy: -84.827
flat angles C4'-P-C4' energy: -95.949
flat angles P-C4'-P energy: -57.556
tors. eta vs tors. theta energy: -131.440
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1531.429240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.429240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.442346 (E_RNA)
where:
Base-Base interactions energy: -1083.950
where: short stacking energy: -458.141
Base-Backbone interact. energy: -1.846
local terms energy: -446.646725
where:
bonds (distance) C4'-P energy: -79.334
bonds (distance) P-C4' energy: -84.408
flat angles C4'-P-C4' energy: -92.022
flat angles P-C4'-P energy: -59.325
tors. eta vs tors. theta energy: -131.557
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1482.791481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.791481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.303087 (E_RNA)
where:
Base-Base interactions energy: -1060.400
where: short stacking energy: -439.388
Base-Backbone interact. energy: 1.016
local terms energy: -424.918813
where:
bonds (distance) C4'-P energy: -66.949
bonds (distance) P-C4' energy: -84.825
flat angles C4'-P-C4' energy: -100.366
flat angles P-C4'-P energy: -49.865
tors. eta vs tors. theta energy: -122.914
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -1380.875811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.875811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.264981 (E_RNA)
where:
Base-Base interactions energy: -963.213
where: short stacking energy: -401.690
Base-Backbone interact. energy: -4.272
local terms energy: -415.779365
where:
bonds (distance) C4'-P energy: -73.715
bonds (distance) P-C4' energy: -68.883
flat angles C4'-P-C4' energy: -99.998
flat angles P-C4'-P energy: -56.202
tors. eta vs tors. theta energy: -116.981
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -1309.680463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.680463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.984289 (E_RNA)
where:
Base-Base interactions energy: -907.661
where: short stacking energy: -368.697
Base-Backbone interact. energy: -1.077
local terms energy: -402.246569
where:
bonds (distance) C4'-P energy: -70.382
bonds (distance) P-C4' energy: -74.892
flat angles C4'-P-C4' energy: -77.731
flat angles P-C4'-P energy: -60.963
tors. eta vs tors. theta energy: -118.279
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -1275.538318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.538318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.300305 (E_RNA)
where:
Base-Base interactions energy: -905.505
where: short stacking energy: -353.918
Base-Backbone interact. energy: -1.883
local terms energy: -369.911888
where:
bonds (distance) C4'-P energy: -64.935
bonds (distance) P-C4' energy: -72.360
flat angles C4'-P-C4' energy: -85.851
flat angles P-C4'-P energy: -46.514
tors. eta vs tors. theta energy: -100.252
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -1249.918766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.918766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.446392 (E_RNA)
where:
Base-Base interactions energy: -877.653
where: short stacking energy: -343.036
Base-Backbone interact. energy: 0.124
local terms energy: -373.917838
where:
bonds (distance) C4'-P energy: -74.263
bonds (distance) P-C4' energy: -63.985
flat angles C4'-P-C4' energy: -81.466
flat angles P-C4'-P energy: -57.019
tors. eta vs tors. theta energy: -97.185
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1672.945769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.945769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.733008 (E_RNA)
where:
Base-Base interactions energy: -1165.955
where: short stacking energy: -474.423
Base-Backbone interact. energy: -2.889
local terms energy: -505.888686
where:
bonds (distance) C4'-P energy: -96.367
bonds (distance) P-C4' energy: -90.006
flat angles C4'-P-C4' energy: -98.508
flat angles P-C4'-P energy: -76.644
tors. eta vs tors. theta energy: -144.363
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1636.197351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.197351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.039912 (E_RNA)
where:
Base-Base interactions energy: -1142.218
where: short stacking energy: -479.556
Base-Backbone interact. energy: -2.313
local terms energy: -493.509308
where:
bonds (distance) C4'-P energy: -93.543
bonds (distance) P-C4' energy: -83.641
flat angles C4'-P-C4' energy: -102.675
flat angles P-C4'-P energy: -70.879
tors. eta vs tors. theta energy: -142.770
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1562.038189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.038189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.842414 (E_RNA)
where:
Base-Base interactions energy: -1085.735
where: short stacking energy: -482.378
Base-Backbone interact. energy: -0.890
local terms energy: -477.217560
where:
bonds (distance) C4'-P energy: -90.465
bonds (distance) P-C4' energy: -86.192
flat angles C4'-P-C4' energy: -99.868
flat angles P-C4'-P energy: -68.067
tors. eta vs tors. theta energy: -132.626
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1520.026589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.721863 (E_RNA)
where:
Base-Base interactions energy: -1058.958
where: short stacking energy: -463.691
Base-Backbone interact. energy: -1.123
local terms energy: -461.640646
where:
bonds (distance) C4'-P energy: -81.951
bonds (distance) P-C4' energy: -93.491
flat angles C4'-P-C4' energy: -91.850
flat angles P-C4'-P energy: -59.904
tors. eta vs tors. theta energy: -134.445
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1507.748447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.748447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.089626 (E_RNA)
where:
Base-Base interactions energy: -1044.170
where: short stacking energy: -460.415
Base-Backbone interact. energy: -1.486
local terms energy: -464.433344
where:
bonds (distance) C4'-P energy: -76.871
bonds (distance) P-C4' energy: -77.849
flat angles C4'-P-C4' energy: -100.012
flat angles P-C4'-P energy: -70.328
tors. eta vs tors. theta energy: -139.373
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1453.337871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.337871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.820267 (E_RNA)
where:
Base-Base interactions energy: -1026.545
where: short stacking energy: -415.867
Base-Backbone interact. energy: -2.575
local terms energy: -425.700161
where:
bonds (distance) C4'-P energy: -73.584
bonds (distance) P-C4' energy: -83.741
flat angles C4'-P-C4' energy: -91.900
flat angles P-C4'-P energy: -61.220
tors. eta vs tors. theta energy: -115.255
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -1383.218609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.218609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.521744 (E_RNA)
where:
Base-Base interactions energy: -957.180
where: short stacking energy: -403.027
Base-Backbone interact. energy: -2.594
local terms energy: -427.747913
where:
bonds (distance) C4'-P energy: -74.441
bonds (distance) P-C4' energy: -85.049
flat angles C4'-P-C4' energy: -100.081
flat angles P-C4'-P energy: -58.194
tors. eta vs tors. theta energy: -109.983
Dist. restrs. and SS energy: 4.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -1316.437205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.437205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.878429 (E_RNA)
where:
Base-Base interactions energy: -929.934
where: short stacking energy: -386.470
Base-Backbone interact. energy: -1.066
local terms energy: -386.878593
where:
bonds (distance) C4'-P energy: -74.229
bonds (distance) P-C4' energy: -77.117
flat angles C4'-P-C4' energy: -86.060
flat angles P-C4'-P energy: -42.058
tors. eta vs tors. theta energy: -107.415
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -1299.107048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.107048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.894422 (E_RNA)
where:
Base-Base interactions energy: -890.956
where: short stacking energy: -361.501
Base-Backbone interact. energy: -0.757
local terms energy: -409.181507
where:
bonds (distance) C4'-P energy: -85.496
bonds (distance) P-C4' energy: -81.966
flat angles C4'-P-C4' energy: -86.789
flat angles P-C4'-P energy: -47.325
tors. eta vs tors. theta energy: -107.605
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -1232.697824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.697824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.226881 (E_RNA)
where:
Base-Base interactions energy: -846.924
where: short stacking energy: -357.173
Base-Backbone interact. energy: 1.573
local terms energy: -390.875450
where:
bonds (distance) C4'-P energy: -73.308
bonds (distance) P-C4' energy: -70.842
flat angles C4'-P-C4' energy: -101.152
flat angles P-C4'-P energy: -48.920
tors. eta vs tors. theta energy: -96.654
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1694.649189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.649189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.100376 (E_RNA)
where:
Base-Base interactions energy: -1176.230
where: short stacking energy: -518.981
Base-Backbone interact. energy: -2.207
local terms energy: -518.662653
where:
bonds (distance) C4'-P energy: -95.410
bonds (distance) P-C4' energy: -93.812
flat angles C4'-P-C4' energy: -105.777
flat angles P-C4'-P energy: -80.889
tors. eta vs tors. theta energy: -142.775
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1585.164396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.164396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.570032 (E_RNA)
where:
Base-Base interactions energy: -1118.817
where: short stacking energy: -476.222
Base-Backbone interact. energy: 1.943
local terms energy: -469.695323
where:
bonds (distance) C4'-P energy: -83.195
bonds (distance) P-C4' energy: -87.081
flat angles C4'-P-C4' energy: -103.128
flat angles P-C4'-P energy: -65.125
tors. eta vs tors. theta energy: -131.167
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1600.077750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.307253 (E_RNA)
where:
Base-Base interactions energy: -1141.283
where: short stacking energy: -476.409
Base-Backbone interact. energy: 0.425
local terms energy: -461.449057
where:
bonds (distance) C4'-P energy: -73.736
bonds (distance) P-C4' energy: -95.421
flat angles C4'-P-C4' energy: -104.753
flat angles P-C4'-P energy: -48.921
tors. eta vs tors. theta energy: -138.617
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1559.851085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.851085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.038260 (E_RNA)
where:
Base-Base interactions energy: -1087.770
where: short stacking energy: -474.228
Base-Backbone interact. energy: -0.565
local terms energy: -473.702536
where:
bonds (distance) C4'-P energy: -78.042
bonds (distance) P-C4' energy: -93.418
flat angles C4'-P-C4' energy: -101.672
flat angles P-C4'-P energy: -63.455
tors. eta vs tors. theta energy: -137.116
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1480.294587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.294587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.701434 (E_RNA)
where:
Base-Base interactions energy: -1030.159
where: short stacking energy: -444.968
Base-Backbone interact. energy: -0.810
local terms energy: -450.732185
where:
bonds (distance) C4'-P energy: -79.854
bonds (distance) P-C4' energy: -82.615
flat angles C4'-P-C4' energy: -101.258
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -131.649
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1409.831103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.831103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.389397 (E_RNA)
where:
Base-Base interactions energy: -991.647
where: short stacking energy: -397.217
Base-Backbone interact. energy: -1.287
local terms energy: -418.455220
where:
bonds (distance) C4'-P energy: -67.716
bonds (distance) P-C4' energy: -90.223
flat angles C4'-P-C4' energy: -95.564
flat angles P-C4'-P energy: -54.749
tors. eta vs tors. theta energy: -110.204
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1328.107561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.107561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.868997 (E_RNA)
where:
Base-Base interactions energy: -926.256
where: short stacking energy: -396.775
Base-Backbone interact. energy: -3.344
local terms energy: -401.268265
where:
bonds (distance) C4'-P energy: -79.393
bonds (distance) P-C4' energy: -84.599
flat angles C4'-P-C4' energy: -77.244
flat angles P-C4'-P energy: -44.572
tors. eta vs tors. theta energy: -115.461
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -1301.401002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.401002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.460023 (E_RNA)
where:
Base-Base interactions energy: -928.376
where: short stacking energy: -398.065
Base-Backbone interact. energy: -1.748
local terms energy: -375.335198
where:
bonds (distance) C4'-P energy: -68.628
bonds (distance) P-C4' energy: -68.643
flat angles C4'-P-C4' energy: -82.271
flat angles P-C4'-P energy: -54.113
tors. eta vs tors. theta energy: -101.680
Dist. restrs. and SS energy: 4.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -1310.781343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.781343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.155667 (E_RNA)
where:
Base-Base interactions energy: -918.204
where: short stacking energy: -393.864
Base-Backbone interact. energy: -1.046
local terms energy: -393.904978
where:
bonds (distance) C4'-P energy: -72.068
bonds (distance) P-C4' energy: -74.353
flat angles C4'-P-C4' energy: -91.169
flat angles P-C4'-P energy: -49.943
tors. eta vs tors. theta energy: -106.372
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -1188.404736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.404736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.572942 (E_RNA)
where:
Base-Base interactions energy: -856.170
where: short stacking energy: -357.477
Base-Backbone interact. energy: 2.053
local terms energy: -342.456748
where:
bonds (distance) C4'-P energy: -63.269
bonds (distance) P-C4' energy: -60.505
flat angles C4'-P-C4' energy: -85.328
flat angles P-C4'-P energy: -50.654
tors. eta vs tors. theta energy: -82.701
Dist. restrs. and SS energy: 8.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1672.074145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.074145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.440547 (E_RNA)
where:
Base-Base interactions energy: -1176.530
where: short stacking energy: -499.298
Base-Backbone interact. energy: -1.991
local terms energy: -495.919446
where:
bonds (distance) C4'-P energy: -79.461
bonds (distance) P-C4' energy: -87.279
flat angles C4'-P-C4' energy: -109.752
flat angles P-C4'-P energy: -70.901
tors. eta vs tors. theta energy: -148.527
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1611.975521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.975521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.643710 (E_RNA)
where:
Base-Base interactions energy: -1142.623
where: short stacking energy: -463.821
Base-Backbone interact. energy: -0.927
local terms energy: -470.093456
where:
bonds (distance) C4'-P energy: -87.182
bonds (distance) P-C4' energy: -82.724
flat angles C4'-P-C4' energy: -92.991
flat angles P-C4'-P energy: -69.335
tors. eta vs tors. theta energy: -137.861
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1616.643611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.643611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.105229 (E_RNA)
where:
Base-Base interactions energy: -1129.054
where: short stacking energy: -477.617
Base-Backbone interact. energy: -3.964
local terms energy: -485.087021
where:
bonds (distance) C4'-P energy: -80.783
bonds (distance) P-C4' energy: -96.720
flat angles C4'-P-C4' energy: -103.489
flat angles P-C4'-P energy: -68.837
tors. eta vs tors. theta energy: -135.258
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1561.315038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.315038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.056696 (E_RNA)
where:
Base-Base interactions energy: -1094.602
where: short stacking energy: -489.336
Base-Backbone interact. energy: -0.009
local terms energy: -468.445305
where:
bonds (distance) C4'-P energy: -86.776
bonds (distance) P-C4' energy: -77.153
flat angles C4'-P-C4' energy: -102.416
flat angles P-C4'-P energy: -62.747
tors. eta vs tors. theta energy: -139.354
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1469.778697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.236845 (E_RNA)
where:
Base-Base interactions energy: -1038.989
where: short stacking energy: -459.115
Base-Backbone interact. energy: -1.186
local terms energy: -431.061749
where:
bonds (distance) C4'-P energy: -75.565
bonds (distance) P-C4' energy: -87.373
flat angles C4'-P-C4' energy: -75.996
flat angles P-C4'-P energy: -68.569
tors. eta vs tors. theta energy: -123.558
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1462.755497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.905736 (E_RNA)
where:
Base-Base interactions energy: -1024.243
where: short stacking energy: -429.684
Base-Backbone interact. energy: -1.266
local terms energy: -440.396963
where:
bonds (distance) C4'-P energy: -76.701
bonds (distance) P-C4' energy: -80.887
flat angles C4'-P-C4' energy: -88.724
flat angles P-C4'-P energy: -70.979
tors. eta vs tors. theta energy: -123.106
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -1368.779752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.779752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.525653 (E_RNA)
where:
Base-Base interactions energy: -939.404
where: short stacking energy: -382.736
Base-Backbone interact. energy: -1.032
local terms energy: -432.089937
where:
bonds (distance) C4'-P energy: -78.966
bonds (distance) P-C4' energy: -92.148
flat angles C4'-P-C4' energy: -95.496
flat angles P-C4'-P energy: -62.757
tors. eta vs tors. theta energy: -102.724
Dist. restrs. and SS energy: 3.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -1338.850547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.850547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.975517 (E_RNA)
where:
Base-Base interactions energy: -924.649
where: short stacking energy: -389.712
Base-Backbone interact. energy: -0.765
local terms energy: -414.561858
where:
bonds (distance) C4'-P energy: -79.881
bonds (distance) P-C4' energy: -62.538
flat angles C4'-P-C4' energy: -91.782
flat angles P-C4'-P energy: -71.746
tors. eta vs tors. theta energy: -108.615
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -1251.325192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.325192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.345883 (E_RNA)
where:
Base-Base interactions energy: -872.786
where: short stacking energy: -369.875
Base-Backbone interact. energy: -2.606
local terms energy: -378.953512
where:
bonds (distance) C4'-P energy: -73.102
bonds (distance) P-C4' energy: -59.265
flat angles C4'-P-C4' energy: -87.059
flat angles P-C4'-P energy: -56.645
tors. eta vs tors. theta energy: -102.882
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -1226.943473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.925427 (E_RNA)
where:
Base-Base interactions energy: -881.726
where: short stacking energy: -343.197
Base-Backbone interact. energy: 0.530
local terms energy: -350.729292
where:
bonds (distance) C4'-P energy: -74.756
bonds (distance) P-C4' energy: -64.884
flat angles C4'-P-C4' energy: -62.915
flat angles P-C4'-P energy: -55.352
tors. eta vs tors. theta energy: -92.821
Dist. restrs. and SS energy: 4.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1673.565582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.565582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.893378 (E_RNA)
where:
Base-Base interactions energy: -1191.280
where: short stacking energy: -496.069
Base-Backbone interact. energy: -2.683
local terms energy: -480.930900
where:
bonds (distance) C4'-P energy: -83.688
bonds (distance) P-C4' energy: -96.076
flat angles C4'-P-C4' energy: -105.231
flat angles P-C4'-P energy: -55.746
tors. eta vs tors. theta energy: -140.190
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1611.154024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.154024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.956060 (E_RNA)
where:
Base-Base interactions energy: -1150.303
where: short stacking energy: -466.821
Base-Backbone interact. energy: -2.355
local terms energy: -460.297816
where:
bonds (distance) C4'-P energy: -76.656
bonds (distance) P-C4' energy: -75.893
flat angles C4'-P-C4' energy: -107.611
flat angles P-C4'-P energy: -72.262
tors. eta vs tors. theta energy: -127.876
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1620.017457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.017457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.024255 (E_RNA)
where:
Base-Base interactions energy: -1143.254
where: short stacking energy: -471.467
Base-Backbone interact. energy: -2.012
local terms energy: -476.757696
where:
bonds (distance) C4'-P energy: -82.043
bonds (distance) P-C4' energy: -86.887
flat angles C4'-P-C4' energy: -100.446
flat angles P-C4'-P energy: -64.291
tors. eta vs tors. theta energy: -143.091
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1507.251550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.251550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.479421 (E_RNA)
where:
Base-Base interactions energy: -1062.686
where: short stacking energy: -461.327
Base-Backbone interact. energy: -3.511
local terms energy: -442.281888
where:
bonds (distance) C4'-P energy: -89.570
bonds (distance) P-C4' energy: -81.364
flat angles C4'-P-C4' energy: -87.927
flat angles P-C4'-P energy: -51.846
tors. eta vs tors. theta energy: -131.575
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1465.645656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.645656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.531185 (E_RNA)
where:
Base-Base interactions energy: -1023.789
where: short stacking energy: -434.958
Base-Backbone interact. energy: -0.853
local terms energy: -442.889467
where:
bonds (distance) C4'-P energy: -74.016
bonds (distance) P-C4' energy: -86.119
flat angles C4'-P-C4' energy: -98.236
flat angles P-C4'-P energy: -56.186
tors. eta vs tors. theta energy: -128.333
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -1465.300663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.300663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.907647 (E_RNA)
where:
Base-Base interactions energy: -1044.893
where: short stacking energy: -453.786
Base-Backbone interact. energy: -0.548
local terms energy: -421.465816
where:
bonds (distance) C4'-P energy: -54.609
bonds (distance) P-C4' energy: -81.210
flat angles C4'-P-C4' energy: -101.878
flat angles P-C4'-P energy: -53.551
tors. eta vs tors. theta energy: -130.218
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -1377.367703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.965251 (E_RNA)
where:
Base-Base interactions energy: -980.230
where: short stacking energy: -411.727
Base-Backbone interact. energy: -0.275
local terms energy: -398.460143
where:
bonds (distance) C4'-P energy: -72.358
bonds (distance) P-C4' energy: -67.845
flat angles C4'-P-C4' energy: -90.556
flat angles P-C4'-P energy: -60.568
tors. eta vs tors. theta energy: -107.132
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -1333.358015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.358015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.392154 (E_RNA)
where:
Base-Base interactions energy: -935.018
where: short stacking energy: -412.635
Base-Backbone interact. energy: 6.764
local terms energy: -410.138399
where:
bonds (distance) C4'-P energy: -73.723
bonds (distance) P-C4' energy: -82.020
flat angles C4'-P-C4' energy: -90.086
flat angles P-C4'-P energy: -51.695
tors. eta vs tors. theta energy: -112.614
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -1237.635469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.635469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.515473 (E_RNA)
where:
Base-Base interactions energy: -879.774
where: short stacking energy: -373.836
Base-Backbone interact. energy: 2.041
local terms energy: -363.782867
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -73.390
flat angles C4'-P-C4' energy: -78.001
flat angles P-C4'-P energy: -59.850
tors. eta vs tors. theta energy: -95.559
Dist. restrs. and SS energy: 3.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -1247.003919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.003919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.820063 (E_RNA)
where:
Base-Base interactions energy: -897.216
where: short stacking energy: -352.183
Base-Backbone interact. energy: -1.181
local terms energy: -351.423516
where:
bonds (distance) C4'-P energy: -68.372
bonds (distance) P-C4' energy: -56.629
flat angles C4'-P-C4' energy: -84.007
flat angles P-C4'-P energy: -51.382
tors. eta vs tors. theta energy: -91.033
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1696.346631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.346631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.115255 (E_RNA)
where:
Base-Base interactions energy: -1195.138
where: short stacking energy: -507.084
Base-Backbone interact. energy: -1.104
local terms energy: -501.873561
where:
bonds (distance) C4'-P energy: -84.039
bonds (distance) P-C4' energy: -94.390
flat angles C4'-P-C4' energy: -106.661
flat angles P-C4'-P energy: -67.723
tors. eta vs tors. theta energy: -149.060
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1603.765763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.765763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.401161 (E_RNA)
where:
Base-Base interactions energy: -1121.638
where: short stacking energy: -473.942
Base-Backbone interact. energy: 1.537
local terms energy: -485.299795
where:
bonds (distance) C4'-P energy: -88.240
bonds (distance) P-C4' energy: -101.221
flat angles C4'-P-C4' energy: -96.874
flat angles P-C4'-P energy: -66.647
tors. eta vs tors. theta energy: -132.318
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1601.946192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.946192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.098991 (E_RNA)
where:
Base-Base interactions energy: -1137.360
where: short stacking energy: -489.640
Base-Backbone interact. energy: -0.130
local terms energy: -466.608279
where:
bonds (distance) C4'-P energy: -79.608
bonds (distance) P-C4' energy: -79.911
flat angles C4'-P-C4' energy: -95.620
flat angles P-C4'-P energy: -70.470
tors. eta vs tors. theta energy: -140.999
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1549.367131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.367131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.051368 (E_RNA)
where:
Base-Base interactions energy: -1086.105
where: short stacking energy: -459.970
Base-Backbone interact. energy: -2.791
local terms energy: -461.155558
where:
bonds (distance) C4'-P energy: -85.305
bonds (distance) P-C4' energy: -87.816
flat angles C4'-P-C4' energy: -98.169
flat angles P-C4'-P energy: -60.257
tors. eta vs tors. theta energy: -129.608
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1507.734149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.734149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.116307 (E_RNA)
where:
Base-Base interactions energy: -1076.782
where: short stacking energy: -437.773
Base-Backbone interact. energy: -1.798
local terms energy: -431.535898
where:
bonds (distance) C4'-P energy: -75.426
bonds (distance) P-C4' energy: -86.101
flat angles C4'-P-C4' energy: -92.368
flat angles P-C4'-P energy: -46.842
tors. eta vs tors. theta energy: -130.800
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1430.502587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.502587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.955763 (E_RNA)
where:
Base-Base interactions energy: -1027.789
where: short stacking energy: -423.293
Base-Backbone interact. energy: -1.303
local terms energy: -402.863584
where:
bonds (distance) C4'-P energy: -77.940
bonds (distance) P-C4' energy: -83.803
flat angles C4'-P-C4' energy: -79.810
flat angles P-C4'-P energy: -50.015
tors. eta vs tors. theta energy: -111.296
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -1379.844749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.844749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.245880 (E_RNA)
where:
Base-Base interactions energy: -969.402
where: short stacking energy: -416.846
Base-Backbone interact. energy: -3.401
local terms energy: -410.443139
where:
bonds (distance) C4'-P energy: -67.528
bonds (distance) P-C4' energy: -80.134
flat angles C4'-P-C4' energy: -86.155
flat angles P-C4'-P energy: -58.302
tors. eta vs tors. theta energy: -118.325
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -1309.352354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.352354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.394655 (E_RNA)
where:
Base-Base interactions energy: -919.132
where: short stacking energy: -379.513
Base-Backbone interact. energy: -0.371
local terms energy: -391.891381
where:
bonds (distance) C4'-P energy: -68.641
bonds (distance) P-C4' energy: -90.194
flat angles C4'-P-C4' energy: -87.197
flat angles P-C4'-P energy: -46.706
tors. eta vs tors. theta energy: -99.154
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -1292.103863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.103863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.628592 (E_RNA)
where:
Base-Base interactions energy: -892.289
where: short stacking energy: -386.468
Base-Backbone interact. energy: -1.476
local terms energy: -399.862826
where:
bonds (distance) C4'-P energy: -81.213
bonds (distance) P-C4' energy: -82.872
flat angles C4'-P-C4' energy: -88.628
flat angles P-C4'-P energy: -40.534
tors. eta vs tors. theta energy: -106.616
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -1221.613709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.613709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.400131 (E_RNA)
where:
Base-Base interactions energy: -876.072
where: short stacking energy: -369.914
Base-Backbone interact. energy: -2.095
local terms energy: -345.233066
where:
bonds (distance) C4'-P energy: -70.047
bonds (distance) P-C4' energy: -52.310
flat angles C4'-P-C4' energy: -77.374
flat angles P-C4'-P energy: -42.647
tors. eta vs tors. theta energy: -102.854
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1677.849941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.849941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.346517 (E_RNA)
where:
Base-Base interactions energy: -1176.255
where: short stacking energy: -491.520
Base-Backbone interact. energy: 0.161
local terms energy: -503.251937
where:
bonds (distance) C4'-P energy: -78.150
bonds (distance) P-C4' energy: -91.763
flat angles C4'-P-C4' energy: -111.291
flat angles P-C4'-P energy: -72.796
tors. eta vs tors. theta energy: -149.252
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1591.719345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.719345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.143195 (E_RNA)
where:
Base-Base interactions energy: -1135.480
where: short stacking energy: -488.781
Base-Backbone interact. energy: -1.140
local terms energy: -457.523415
where:
bonds (distance) C4'-P energy: -88.046
bonds (distance) P-C4' energy: -77.115
flat angles C4'-P-C4' energy: -104.494
flat angles P-C4'-P energy: -49.263
tors. eta vs tors. theta energy: -138.605
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1592.115773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.115773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.751810 (E_RNA)
where:
Base-Base interactions energy: -1120.543
where: short stacking energy: -486.943
Base-Backbone interact. energy: -0.892
local terms energy: -472.316634
where:
bonds (distance) C4'-P energy: -74.875
bonds (distance) P-C4' energy: -86.165
flat angles C4'-P-C4' energy: -101.672
flat angles P-C4'-P energy: -71.216
tors. eta vs tors. theta energy: -138.389
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1525.087049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.087049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.727268 (E_RNA)
where:
Base-Base interactions energy: -1082.947
where: short stacking energy: -454.278
Base-Backbone interact. energy: 0.014
local terms energy: -444.793781
where:
bonds (distance) C4'-P energy: -87.062
bonds (distance) P-C4' energy: -75.132
flat angles C4'-P-C4' energy: -92.733
flat angles P-C4'-P energy: -56.887
tors. eta vs tors. theta energy: -132.980
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1520.616643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.616643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.475958 (E_RNA)
where:
Base-Base interactions energy: -1061.855
where: short stacking energy: -447.311
Base-Backbone interact. energy: -1.441
local terms energy: -460.180035
where:
bonds (distance) C4'-P energy: -76.701
bonds (distance) P-C4' energy: -86.493
flat angles C4'-P-C4' energy: -100.206
flat angles P-C4'-P energy: -60.478
tors. eta vs tors. theta energy: -136.302
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1466.501196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.501196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.847015 (E_RNA)
where:
Base-Base interactions energy: -1020.849
where: short stacking energy: -435.973
Base-Backbone interact. energy: -0.303
local terms energy: -446.695154
where:
bonds (distance) C4'-P energy: -80.454
bonds (distance) P-C4' energy: -85.988
flat angles C4'-P-C4' energy: -89.184
flat angles P-C4'-P energy: -62.552
tors. eta vs tors. theta energy: -128.517
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1351.759442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.759442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.523232 (E_RNA)
where:
Base-Base interactions energy: -963.991
where: short stacking energy: -387.424
Base-Backbone interact. energy: 6.181
local terms energy: -396.712758
where:
bonds (distance) C4'-P energy: -68.586
bonds (distance) P-C4' energy: -80.703
flat angles C4'-P-C4' energy: -87.079
flat angles P-C4'-P energy: -52.984
tors. eta vs tors. theta energy: -107.361
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -1341.720951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.720951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.326567 (E_RNA)
where:
Base-Base interactions energy: -955.397
where: short stacking energy: -401.849
Base-Backbone interact. energy: 1.955
local terms energy: -389.885113
where:
bonds (distance) C4'-P energy: -70.634
bonds (distance) P-C4' energy: -76.384
flat angles C4'-P-C4' energy: -84.204
flat angles P-C4'-P energy: -50.194
tors. eta vs tors. theta energy: -108.469
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -1271.396959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.396959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.252896 (E_RNA)
where:
Base-Base interactions energy: -898.381
where: short stacking energy: -364.572
Base-Backbone interact. energy: -3.722
local terms energy: -371.150588
where:
bonds (distance) C4'-P energy: -65.989
bonds (distance) P-C4' energy: -75.933
flat angles C4'-P-C4' energy: -83.368
flat angles P-C4'-P energy: -53.315
tors. eta vs tors. theta energy: -92.545
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -1233.123507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.123507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.235933 (E_RNA)
where:
Base-Base interactions energy: -841.223
where: short stacking energy: -349.711
Base-Backbone interact. energy: -3.775
local terms energy: -393.238456
where:
bonds (distance) C4'-P energy: -89.523
bonds (distance) P-C4' energy: -73.781
flat angles C4'-P-C4' energy: -85.279
flat angles P-C4'-P energy: -54.586
tors. eta vs tors. theta energy: -90.069
Dist. restrs. and SS energy: 5.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1683.108529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.108529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.145417 (E_RNA)
where:
Base-Base interactions energy: -1188.135
where: short stacking energy: -512.395
Base-Backbone interact. energy: -1.078
local terms energy: -495.932020
where:
bonds (distance) C4'-P energy: -83.461
bonds (distance) P-C4' energy: -90.590
flat angles C4'-P-C4' energy: -106.485
flat angles P-C4'-P energy: -69.424
tors. eta vs tors. theta energy: -145.973
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1611.659338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.659338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.767324 (E_RNA)
where:
Base-Base interactions energy: -1137.459
where: short stacking energy: -475.831
Base-Backbone interact. energy: -2.148
local terms energy: -473.160152
where:
bonds (distance) C4'-P energy: -84.452
bonds (distance) P-C4' energy: -94.395
flat angles C4'-P-C4' energy: -106.010
flat angles P-C4'-P energy: -61.477
tors. eta vs tors. theta energy: -126.826
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1585.261229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.261229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.479563 (E_RNA)
where:
Base-Base interactions energy: -1110.013
where: short stacking energy: -470.799
Base-Backbone interact. energy: -1.329
local terms energy: -476.137783
where:
bonds (distance) C4'-P energy: -75.688
bonds (distance) P-C4' energy: -88.467
flat angles C4'-P-C4' energy: -102.239
flat angles P-C4'-P energy: -72.577
tors. eta vs tors. theta energy: -137.167
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1550.877360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.877360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.702358 (E_RNA)
where:
Base-Base interactions energy: -1096.824
where: short stacking energy: -469.794
Base-Backbone interact. energy: -2.781
local terms energy: -453.097599
where:
bonds (distance) C4'-P energy: -75.961
bonds (distance) P-C4' energy: -88.632
flat angles C4'-P-C4' energy: -91.141
flat angles P-C4'-P energy: -59.425
tors. eta vs tors. theta energy: -137.939
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1498.658558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.658558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.848483 (E_RNA)
where:
Base-Base interactions energy: -1051.927
where: short stacking energy: -479.702
Base-Backbone interact. energy: -2.220
local terms energy: -448.701854
where:
bonds (distance) C4'-P energy: -78.206
bonds (distance) P-C4' energy: -77.184
flat angles C4'-P-C4' energy: -98.429
flat angles P-C4'-P energy: -60.390
tors. eta vs tors. theta energy: -134.493
Dist. restrs. and SS energy: 4.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1461.958873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.958873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.118902 (E_RNA)
where:
Base-Base interactions energy: -1021.725
where: short stacking energy: -454.072
Base-Backbone interact. energy: 2.700
local terms energy: -444.094622
where:
bonds (distance) C4'-P energy: -78.254
bonds (distance) P-C4' energy: -87.165
flat angles C4'-P-C4' energy: -95.801
flat angles P-C4'-P energy: -58.775
tors. eta vs tors. theta energy: -124.100
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1377.370651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.370651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.133231 (E_RNA)
where:
Base-Base interactions energy: -977.132
where: short stacking energy: -402.896
Base-Backbone interact. energy: -1.418
local terms energy: -400.583797
where:
bonds (distance) C4'-P energy: -71.653
bonds (distance) P-C4' energy: -76.053
flat angles C4'-P-C4' energy: -86.055
flat angles P-C4'-P energy: -63.716
tors. eta vs tors. theta energy: -103.107
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -1329.558746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.558746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.810896 (E_RNA)
where:
Base-Base interactions energy: -918.889
where: short stacking energy: -410.597
Base-Backbone interact. energy: -1.191
local terms energy: -411.730475
where:
bonds (distance) C4'-P energy: -79.461
bonds (distance) P-C4' energy: -76.719
flat angles C4'-P-C4' energy: -88.546
flat angles P-C4'-P energy: -46.746
tors. eta vs tors. theta energy: -120.259
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -1217.641401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.641401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.599894 (E_RNA)
where:
Base-Base interactions energy: -840.225
where: short stacking energy: -344.497
Base-Backbone interact. energy: -1.848
local terms energy: -380.527178
where:
bonds (distance) C4'-P energy: -88.756
bonds (distance) P-C4' energy: -70.100
flat angles C4'-P-C4' energy: -79.257
flat angles P-C4'-P energy: -50.384
tors. eta vs tors. theta energy: -92.030
Dist. restrs. and SS energy: 4.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -1171.301313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.301313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.187086 (E_RNA)
where:
Base-Base interactions energy: -799.842
where: short stacking energy: -334.951
Base-Backbone interact. energy: 4.950
local terms energy: -382.294532
where:
bonds (distance) C4'-P energy: -69.416
bonds (distance) P-C4' energy: -77.926
flat angles C4'-P-C4' energy: -89.020
flat angles P-C4'-P energy: -63.582
tors. eta vs tors. theta energy: -82.351
Dist. restrs. and SS energy: 5.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1694.972984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.972984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.626162 (E_RNA)
where:
Base-Base interactions energy: -1191.507
where: short stacking energy: -505.140
Base-Backbone interact. energy: -3.633
local terms energy: -501.485974
where:
bonds (distance) C4'-P energy: -91.311
bonds (distance) P-C4' energy: -88.656
flat angles C4'-P-C4' energy: -105.426
flat angles P-C4'-P energy: -75.653
tors. eta vs tors. theta energy: -140.439
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1594.085318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.085318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.380118 (E_RNA)
where:
Base-Base interactions energy: -1109.709
where: short stacking energy: -477.614
Base-Backbone interact. energy: -1.615
local terms energy: -484.056695
where:
bonds (distance) C4'-P energy: -84.128
bonds (distance) P-C4' energy: -90.926
flat angles C4'-P-C4' energy: -100.701
flat angles P-C4'-P energy: -71.041
tors. eta vs tors. theta energy: -137.261
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1572.506547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.506547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.456172 (E_RNA)
where:
Base-Base interactions energy: -1089.986
where: short stacking energy: -475.574
Base-Backbone interact. energy: -3.144
local terms energy: -481.325823
where:
bonds (distance) C4'-P energy: -89.340
bonds (distance) P-C4' energy: -86.262
flat angles C4'-P-C4' energy: -94.132
flat angles P-C4'-P energy: -71.901
tors. eta vs tors. theta energy: -139.690
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1586.512768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.512768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.969309 (E_RNA)
where:
Base-Base interactions energy: -1107.154
where: short stacking energy: -467.120
Base-Backbone interact. energy: 0.091
local terms energy: -480.906691
where:
bonds (distance) C4'-P energy: -87.982
bonds (distance) P-C4' energy: -93.039
flat angles C4'-P-C4' energy: -97.537
flat angles P-C4'-P energy: -64.358
tors. eta vs tors. theta energy: -137.991
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1520.146609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.146609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.597961 (E_RNA)
where:
Base-Base interactions energy: -1062.266
where: short stacking energy: -460.231
Base-Backbone interact. energy: -1.632
local terms energy: -460.699660
where:
bonds (distance) C4'-P energy: -88.777
bonds (distance) P-C4' energy: -84.907
flat angles C4'-P-C4' energy: -97.809
flat angles P-C4'-P energy: -50.733
tors. eta vs tors. theta energy: -138.474
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1462.889046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.889046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.169157 (E_RNA)
where:
Base-Base interactions energy: -1039.186
where: short stacking energy: -435.652
Base-Backbone interact. energy: -0.831
local terms energy: -426.151833
where:
bonds (distance) C4'-P energy: -75.772
bonds (distance) P-C4' energy: -69.408
flat angles C4'-P-C4' energy: -102.774
flat angles P-C4'-P energy: -54.386
tors. eta vs tors. theta energy: -123.812
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -1400.320558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.320558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.646786 (E_RNA)
where:
Base-Base interactions energy: -969.700
where: short stacking energy: -401.336
Base-Backbone interact. energy: 0.767
local terms energy: -438.713267
where:
bonds (distance) C4'-P energy: -84.053
bonds (distance) P-C4' energy: -88.513
flat angles C4'-P-C4' energy: -95.356
flat angles P-C4'-P energy: -51.046
tors. eta vs tors. theta energy: -119.745
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -1328.257218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.257218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.216870 (E_RNA)
where:
Base-Base interactions energy: -955.046
where: short stacking energy: -415.099
Base-Backbone interact. energy: 6.677
local terms energy: -382.848302
where:
bonds (distance) C4'-P energy: -53.491
bonds (distance) P-C4' energy: -73.715
flat angles C4'-P-C4' energy: -86.073
flat angles P-C4'-P energy: -50.670
tors. eta vs tors. theta energy: -118.899
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -1240.898675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.898675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.384469 (E_RNA)
where:
Base-Base interactions energy: -870.940
where: short stacking energy: -347.444
Base-Backbone interact. energy: 0.981
local terms energy: -373.425554
where:
bonds (distance) C4'-P energy: -75.862
bonds (distance) P-C4' energy: -71.121
flat angles C4'-P-C4' energy: -84.347
flat angles P-C4'-P energy: -51.178
tors. eta vs tors. theta energy: -90.918
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -1185.924268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.924268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.195842 (E_RNA)
where:
Base-Base interactions energy: -817.313
where: short stacking energy: -337.609
Base-Backbone interact. energy: -0.802
local terms energy: -373.080020
where:
bonds (distance) C4'-P energy: -76.102
bonds (distance) P-C4' energy: -84.360
flat angles C4'-P-C4' energy: -69.974
flat angles P-C4'-P energy: -55.908
tors. eta vs tors. theta energy: -86.737
Dist. restrs. and SS energy: 5.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1657.275484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.700673 (E_RNA)
where:
Base-Base interactions energy: -1175.568
where: short stacking energy: -502.294
Base-Backbone interact. energy: -3.661
local terms energy: -480.471763
where:
bonds (distance) C4'-P energy: -92.345
bonds (distance) P-C4' energy: -82.349
flat angles C4'-P-C4' energy: -99.262
flat angles P-C4'-P energy: -69.718
tors. eta vs tors. theta energy: -136.798
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1635.654791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.654791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.538224 (E_RNA)
where:
Base-Base interactions energy: -1130.323
where: short stacking energy: -484.252
Base-Backbone interact. energy: -1.832
local terms energy: -504.382607
where:
bonds (distance) C4'-P energy: -97.663
bonds (distance) P-C4' energy: -95.328
flat angles C4'-P-C4' energy: -108.144
flat angles P-C4'-P energy: -65.517
tors. eta vs tors. theta energy: -137.732
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1582.726501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.726501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.584046 (E_RNA)
where:
Base-Base interactions energy: -1119.030
where: short stacking energy: -469.665
Base-Backbone interact. energy: -0.344
local terms energy: -464.209348
where:
bonds (distance) C4'-P energy: -92.838
bonds (distance) P-C4' energy: -104.431
flat angles C4'-P-C4' energy: -92.796
flat angles P-C4'-P energy: -52.122
tors. eta vs tors. theta energy: -122.021
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1507.780683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.780683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.049739 (E_RNA)
where:
Base-Base interactions energy: -1046.607
where: short stacking energy: -455.027
Base-Backbone interact. energy: 0.298
local terms energy: -463.740309
where:
bonds (distance) C4'-P energy: -72.653
bonds (distance) P-C4' energy: -84.532
flat angles C4'-P-C4' energy: -102.251
flat angles P-C4'-P energy: -66.177
tors. eta vs tors. theta energy: -138.128
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1481.750213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.750213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.925380 (E_RNA)
where:
Base-Base interactions energy: -1044.958
where: short stacking energy: -461.276
Base-Backbone interact. energy: -2.785
local terms energy: -438.181903
where:
bonds (distance) C4'-P energy: -72.981
bonds (distance) P-C4' energy: -84.122
flat angles C4'-P-C4' energy: -89.349
flat angles P-C4'-P energy: -64.646
tors. eta vs tors. theta energy: -127.085
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1430.036631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.036631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.213024 (E_RNA)
where:
Base-Base interactions energy: -1003.572
where: short stacking energy: -428.043
Base-Backbone interact. energy: -1.743
local terms energy: -426.898370
where:
bonds (distance) C4'-P energy: -72.267
bonds (distance) P-C4' energy: -90.845
flat angles C4'-P-C4' energy: -88.722
flat angles P-C4'-P energy: -52.042
tors. eta vs tors. theta energy: -123.022
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1333.847666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.847666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.014873 (E_RNA)
where:
Base-Base interactions energy: -931.711
where: short stacking energy: -392.023
Base-Backbone interact. energy: -1.080
local terms energy: -402.223988
where:
bonds (distance) C4'-P energy: -77.880
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -96.435
flat angles P-C4'-P energy: -52.441
tors. eta vs tors. theta energy: -105.628
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -1340.271383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.271383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.256128 (E_RNA)
where:
Base-Base interactions energy: -941.136
where: short stacking energy: -382.649
Base-Backbone interact. energy: 0.473
local terms energy: -401.592926
where:
bonds (distance) C4'-P energy: -64.928
bonds (distance) P-C4' energy: -78.800
flat angles C4'-P-C4' energy: -98.157
flat angles P-C4'-P energy: -51.015
tors. eta vs tors. theta energy: -108.693
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -1292.952364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.952364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.831290 (E_RNA)
where:
Base-Base interactions energy: -914.764
where: short stacking energy: -393.752
Base-Backbone interact. energy: 0.535
local terms energy: -381.601926
where:
bonds (distance) C4'-P energy: -66.958
bonds (distance) P-C4' energy: -85.904
flat angles C4'-P-C4' energy: -80.912
flat angles P-C4'-P energy: -45.052
tors. eta vs tors. theta energy: -102.775
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -1215.875434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.875434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.262077 (E_RNA)
where:
Base-Base interactions energy: -854.075
where: short stacking energy: -372.912
Base-Backbone interact. energy: -0.909
local terms energy: -365.278155
where:
bonds (distance) C4'-P energy: -54.144
bonds (distance) P-C4' energy: -78.882
flat angles C4'-P-C4' energy: -82.140
flat angles P-C4'-P energy: -52.030
tors. eta vs tors. theta energy: -98.082
Dist. restrs. and SS energy: 4.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1662.814759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.814759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.385866 (E_RNA)
where:
Base-Base interactions energy: -1177.634
where: short stacking energy: -493.367
Base-Backbone interact. energy: -4.559
local terms energy: -482.193492
where:
bonds (distance) C4'-P energy: -81.846
bonds (distance) P-C4' energy: -88.333
flat angles C4'-P-C4' energy: -105.108
flat angles P-C4'-P energy: -65.023
tors. eta vs tors. theta energy: -141.884
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1635.161070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.161070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.977803 (E_RNA)
where:
Base-Base interactions energy: -1148.488
where: short stacking energy: -492.448
Base-Backbone interact. energy: -1.875
local terms energy: -485.614762
where:
bonds (distance) C4'-P energy: -84.343
bonds (distance) P-C4' energy: -87.103
flat angles C4'-P-C4' energy: -108.981
flat angles P-C4'-P energy: -67.742
tors. eta vs tors. theta energy: -137.447
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1588.989838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.989838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.215280 (E_RNA)
where:
Base-Base interactions energy: -1118.646
where: short stacking energy: -484.042
Base-Backbone interact. energy: -1.827
local terms energy: -470.742268
where:
bonds (distance) C4'-P energy: -89.827
bonds (distance) P-C4' energy: -83.921
flat angles C4'-P-C4' energy: -110.234
flat angles P-C4'-P energy: -52.793
tors. eta vs tors. theta energy: -133.967
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1506.643561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.237830 (E_RNA)
where:
Base-Base interactions energy: -1060.275
where: short stacking energy: -451.925
Base-Backbone interact. energy: -0.784
local terms energy: -447.178374
where:
bonds (distance) C4'-P energy: -81.401
bonds (distance) P-C4' energy: -69.974
flat angles C4'-P-C4' energy: -103.130
flat angles P-C4'-P energy: -59.103
tors. eta vs tors. theta energy: -133.570
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1502.511197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.511197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.514583 (E_RNA)
where:
Base-Base interactions energy: -1065.532
where: short stacking energy: -445.268
Base-Backbone interact. energy: -3.019
local terms energy: -435.963788
where:
bonds (distance) C4'-P energy: -70.881
bonds (distance) P-C4' energy: -71.133
flat angles C4'-P-C4' energy: -94.530
flat angles P-C4'-P energy: -65.415
tors. eta vs tors. theta energy: -134.004
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1465.513057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.513057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.884090 (E_RNA)
where:
Base-Base interactions energy: -1000.884
where: short stacking energy: -440.330
Base-Backbone interact. energy: -2.399
local terms energy: -465.600400
where:
bonds (distance) C4'-P energy: -72.237
bonds (distance) P-C4' energy: -98.552
flat angles C4'-P-C4' energy: -100.316
flat angles P-C4'-P energy: -62.262
tors. eta vs tors. theta energy: -132.234
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -1376.660245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.660245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.434349 (E_RNA)
where:
Base-Base interactions energy: -943.782
where: short stacking energy: -409.620
Base-Backbone interact. energy: 0.476
local terms energy: -435.128688
where:
bonds (distance) C4'-P energy: -70.634
bonds (distance) P-C4' energy: -85.176
flat angles C4'-P-C4' energy: -104.486
flat angles P-C4'-P energy: -57.478
tors. eta vs tors. theta energy: -117.355
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -1321.272715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.272715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.624566 (E_RNA)
where:
Base-Base interactions energy: -973.407
where: short stacking energy: -395.689
Base-Backbone interact. energy: -2.652
local terms energy: -348.565171
where:
bonds (distance) C4'-P energy: -68.505
bonds (distance) P-C4' energy: -71.262
flat angles C4'-P-C4' energy: -65.555
flat angles P-C4'-P energy: -44.526
tors. eta vs tors. theta energy: -98.717
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -1318.001997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.792311 (E_RNA)
where:
Base-Base interactions energy: -930.979
where: short stacking energy: -401.283
Base-Backbone interact. energy: -1.224
local terms energy: -389.589256
where:
bonds (distance) C4'-P energy: -74.159
bonds (distance) P-C4' energy: -72.667
flat angles C4'-P-C4' energy: -80.978
flat angles P-C4'-P energy: -47.572
tors. eta vs tors. theta energy: -114.213
Dist. restrs. and SS energy: 3.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -1220.142746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.142746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.861896 (E_RNA)
where:
Base-Base interactions energy: -830.491
where: short stacking energy: -359.328
Base-Backbone interact. energy: -0.058
local terms energy: -398.312524
where:
bonds (distance) C4'-P energy: -74.478
bonds (distance) P-C4' energy: -84.018
flat angles C4'-P-C4' energy: -82.192
flat angles P-C4'-P energy: -55.119
tors. eta vs tors. theta energy: -102.505
Dist. restrs. and SS energy: 8.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1672.750083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.750083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.463525 (E_RNA)
where:
Base-Base interactions energy: -1166.746
where: short stacking energy: -490.241
Base-Backbone interact. energy: -0.786
local terms energy: -506.931544
where:
bonds (distance) C4'-P energy: -94.720
bonds (distance) P-C4' energy: -102.899
flat angles C4'-P-C4' energy: -107.839
flat angles P-C4'-P energy: -58.285
tors. eta vs tors. theta energy: -143.187
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1662.698732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.698732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.653407 (E_RNA)
where:
Base-Base interactions energy: -1141.919
where: short stacking energy: -496.310
Base-Backbone interact. energy: -2.609
local terms energy: -520.125367
where:
bonds (distance) C4'-P energy: -100.801
bonds (distance) P-C4' energy: -92.478
flat angles C4'-P-C4' energy: -109.666
flat angles P-C4'-P energy: -72.274
tors. eta vs tors. theta energy: -144.906
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1593.693956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.693956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.259944 (E_RNA)
where:
Base-Base interactions energy: -1132.091
where: short stacking energy: -475.538
Base-Backbone interact. energy: -3.155
local terms energy: -460.013450
where:
bonds (distance) C4'-P energy: -79.516
bonds (distance) P-C4' energy: -84.177
flat angles C4'-P-C4' energy: -91.089
flat angles P-C4'-P energy: -65.076
tors. eta vs tors. theta energy: -140.156
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1506.565135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.565135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.646184 (E_RNA)
where:
Base-Base interactions energy: -1081.938
where: short stacking energy: -463.586
Base-Backbone interact. energy: -0.430
local terms energy: -426.279070
where:
bonds (distance) C4'-P energy: -90.988
bonds (distance) P-C4' energy: -82.813
flat angles C4'-P-C4' energy: -84.496
flat angles P-C4'-P energy: -41.125
tors. eta vs tors. theta energy: -126.857
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1504.548638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.548638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.536134 (E_RNA)
where:
Base-Base interactions energy: -1066.653
where: short stacking energy: -427.496
Base-Backbone interact. energy: 0.645
local terms energy: -440.527956
where:
bonds (distance) C4'-P energy: -77.994
bonds (distance) P-C4' energy: -79.889
flat angles C4'-P-C4' energy: -91.060
flat angles P-C4'-P energy: -63.150
tors. eta vs tors. theta energy: -128.434
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1446.581989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.581989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.447935 (E_RNA)
where:
Base-Base interactions energy: -1005.172
where: short stacking energy: -416.304
Base-Backbone interact. energy: -1.125
local terms energy: -442.150795
where:
bonds (distance) C4'-P energy: -85.976
bonds (distance) P-C4' energy: -95.610
flat angles C4'-P-C4' energy: -86.953
flat angles P-C4'-P energy: -53.523
tors. eta vs tors. theta energy: -120.088
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1370.250315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.250315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.693810 (E_RNA)
where:
Base-Base interactions energy: -933.556
where: short stacking energy: -403.981
Base-Backbone interact. energy: -2.127
local terms energy: -436.010845
where:
bonds (distance) C4'-P energy: -75.315
bonds (distance) P-C4' energy: -89.460
flat angles C4'-P-C4' energy: -96.162
flat angles P-C4'-P energy: -62.523
tors. eta vs tors. theta energy: -112.550
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1337.783200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.783200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.608968 (E_RNA)
where:
Base-Base interactions energy: -924.793
where: short stacking energy: -392.510
Base-Backbone interact. energy: 0.028
local terms energy: -416.843792
where:
bonds (distance) C4'-P energy: -85.062
bonds (distance) P-C4' energy: -78.101
flat angles C4'-P-C4' energy: -89.645
flat angles P-C4'-P energy: -56.095
tors. eta vs tors. theta energy: -107.940
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -1305.496190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.496190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.239185 (E_RNA)
where:
Base-Base interactions energy: -931.314
where: short stacking energy: -377.657
Base-Backbone interact. energy: -1.898
local terms energy: -375.027176
where:
bonds (distance) C4'-P energy: -62.614
bonds (distance) P-C4' energy: -74.235
flat angles C4'-P-C4' energy: -78.305
flat angles P-C4'-P energy: -46.569
tors. eta vs tors. theta energy: -113.304
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -1198.488759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.488759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.984093 (E_RNA)
where:
Base-Base interactions energy: -835.183
where: short stacking energy: -348.340
Base-Backbone interact. energy: -0.843
local terms energy: -367.957609
where:
bonds (distance) C4'-P energy: -63.650
bonds (distance) P-C4' energy: -64.336
flat angles C4'-P-C4' energy: -81.610
flat angles P-C4'-P energy: -59.167
tors. eta vs tors. theta energy: -99.195
Dist. restrs. and SS energy: 5.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1677.908830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.908830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.514887 (E_RNA)
where:
Base-Base interactions energy: -1173.326
where: short stacking energy: -494.285
Base-Backbone interact. energy: -4.374
local terms energy: -503.815379
where:
bonds (distance) C4'-P energy: -95.462
bonds (distance) P-C4' energy: -97.377
flat angles C4'-P-C4' energy: -106.047
flat angles P-C4'-P energy: -61.783
tors. eta vs tors. theta energy: -143.146
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1646.230087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.230087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.721380 (E_RNA)
where:
Base-Base interactions energy: -1155.589
where: short stacking energy: -513.997
Base-Backbone interact. energy: -1.711
local terms energy: -490.421543
where:
bonds (distance) C4'-P energy: -79.239
bonds (distance) P-C4' energy: -81.780
flat angles C4'-P-C4' energy: -110.963
flat angles P-C4'-P energy: -77.141
tors. eta vs tors. theta energy: -141.299
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1622.837903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.837903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.107043 (E_RNA)
where:
Base-Base interactions energy: -1150.071
where: short stacking energy: -490.942
Base-Backbone interact. energy: -1.676
local terms energy: -473.360611
where:
bonds (distance) C4'-P energy: -67.262
bonds (distance) P-C4' energy: -86.389
flat angles C4'-P-C4' energy: -106.854
flat angles P-C4'-P energy: -72.809
tors. eta vs tors. theta energy: -140.047
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1514.343919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1514.343919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.299581 (E_RNA)
where:
Base-Base interactions energy: -1053.550
where: short stacking energy: -472.815
Base-Backbone interact. energy: -0.993
local terms energy: -461.756407
where:
bonds (distance) C4'-P energy: -79.749
bonds (distance) P-C4' energy: -81.395
flat angles C4'-P-C4' energy: -106.503
flat angles P-C4'-P energy: -62.502
tors. eta vs tors. theta energy: -131.607
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1474.149012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.149012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.689493 (E_RNA)
where:
Base-Base interactions energy: -1029.756
where: short stacking energy: -409.709
Base-Backbone interact. energy: -2.131
local terms energy: -443.803060
where:
bonds (distance) C4'-P energy: -79.671
bonds (distance) P-C4' energy: -90.310
flat angles C4'-P-C4' energy: -96.793
flat angles P-C4'-P energy: -58.062
tors. eta vs tors. theta energy: -118.966
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1460.988709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.988709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1463.270040 (E_RNA)
where:
Base-Base interactions energy: -1023.008
where: short stacking energy: -420.109
Base-Backbone interact. energy: -1.747
local terms energy: -438.514881
where:
bonds (distance) C4'-P energy: -83.691
bonds (distance) P-C4' energy: -74.003
flat angles C4'-P-C4' energy: -100.489
flat angles P-C4'-P energy: -58.929
tors. eta vs tors. theta energy: -121.402
Dist. restrs. and SS energy: 2.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -1339.220195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.220195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.357939 (E_RNA)
where:
Base-Base interactions energy: -961.770
where: short stacking energy: -400.162
Base-Backbone interact. energy: 0.057
local terms energy: -379.644509
where:
bonds (distance) C4'-P energy: -74.601
bonds (distance) P-C4' energy: -59.259
flat angles C4'-P-C4' energy: -84.389
flat angles P-C4'-P energy: -52.793
tors. eta vs tors. theta energy: -108.601
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -1343.109975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.109975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.525786 (E_RNA)
where:
Base-Base interactions energy: -929.286
where: short stacking energy: -376.433
Base-Backbone interact. energy: -0.408
local terms energy: -417.831790
where:
bonds (distance) C4'-P energy: -64.376
bonds (distance) P-C4' energy: -83.580
flat angles C4'-P-C4' energy: -92.006
flat angles P-C4'-P energy: -63.308
tors. eta vs tors. theta energy: -114.562
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -1305.806902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.806902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.357313 (E_RNA)
where:
Base-Base interactions energy: -913.466
where: short stacking energy: -386.672
Base-Backbone interact. energy: 1.210
local terms energy: -396.101818
where:
bonds (distance) C4'-P energy: -63.551
bonds (distance) P-C4' energy: -74.705
flat angles C4'-P-C4' energy: -96.940
flat angles P-C4'-P energy: -56.886
tors. eta vs tors. theta energy: -104.020
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -1234.184382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.184382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.055781 (E_RNA)
where:
Base-Base interactions energy: -855.816
where: short stacking energy: -346.140
Base-Backbone interact. energy: -0.167
local terms energy: -382.072396
where:
bonds (distance) C4'-P energy: -68.378
bonds (distance) P-C4' energy: -75.476
flat angles C4'-P-C4' energy: -76.457
flat angles P-C4'-P energy: -58.301
tors. eta vs tors. theta energy: -103.461
Dist. restrs. and SS energy: 3.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1636.464492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.464492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.895244 (E_RNA)
where:
Base-Base interactions energy: -1168.485
where: short stacking energy: -504.304
Base-Backbone interact. energy: -3.947
local terms energy: -465.464014
where:
bonds (distance) C4'-P energy: -78.586
bonds (distance) P-C4' energy: -88.069
flat angles C4'-P-C4' energy: -108.983
flat angles P-C4'-P energy: -55.686
tors. eta vs tors. theta energy: -134.139
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1653.450988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.450988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.577544 (E_RNA)
where:
Base-Base interactions energy: -1164.905
where: short stacking energy: -476.080
Base-Backbone interact. energy: -3.394
local terms energy: -487.278712
where:
bonds (distance) C4'-P energy: -97.838
bonds (distance) P-C4' energy: -79.950
flat angles C4'-P-C4' energy: -96.185
flat angles P-C4'-P energy: -73.545
tors. eta vs tors. theta energy: -139.761
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1620.777036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.777036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.020419 (E_RNA)
where:
Base-Base interactions energy: -1139.398
where: short stacking energy: -477.615
Base-Backbone interact. energy: -3.725
local terms energy: -478.896931
where:
bonds (distance) C4'-P energy: -86.737
bonds (distance) P-C4' energy: -82.485
flat angles C4'-P-C4' energy: -108.788
flat angles P-C4'-P energy: -63.275
tors. eta vs tors. theta energy: -137.612
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1516.449765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.449765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.737517 (E_RNA)
where:
Base-Base interactions energy: -1073.968
where: short stacking energy: -474.608
Base-Backbone interact. energy: -3.740
local terms energy: -440.029261
where:
bonds (distance) C4'-P energy: -76.224
bonds (distance) P-C4' energy: -72.530
flat angles C4'-P-C4' energy: -100.868
flat angles P-C4'-P energy: -57.397
tors. eta vs tors. theta energy: -133.011
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1540.080988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.080988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.402625 (E_RNA)
where:
Base-Base interactions energy: -1089.769
where: short stacking energy: -464.518
Base-Backbone interact. energy: -1.171
local terms energy: -452.463370
where:
bonds (distance) C4'-P energy: -84.854
bonds (distance) P-C4' energy: -71.316
flat angles C4'-P-C4' energy: -100.019
flat angles P-C4'-P energy: -67.759
tors. eta vs tors. theta energy: -128.516
Dist. restrs. and SS energy: 3.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1414.413184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.413184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.944529 (E_RNA)
where:
Base-Base interactions energy: -977.740
where: short stacking energy: -417.704
Base-Backbone interact. energy: 0.520
local terms energy: -438.724682
where:
bonds (distance) C4'-P energy: -89.085
bonds (distance) P-C4' energy: -77.232
flat angles C4'-P-C4' energy: -100.741
flat angles P-C4'-P energy: -60.513
tors. eta vs tors. theta energy: -111.154
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -1345.016471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.016471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.893550 (E_RNA)
where:
Base-Base interactions energy: -939.665
where: short stacking energy: -393.348
Base-Backbone interact. energy: -1.194
local terms energy: -407.034022
where:
bonds (distance) C4'-P energy: -60.261
bonds (distance) P-C4' energy: -76.536
flat angles C4'-P-C4' energy: -90.375
flat angles P-C4'-P energy: -62.205
tors. eta vs tors. theta energy: -117.656
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -1323.279676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.279676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.839362 (E_RNA)
where:
Base-Base interactions energy: -933.341
where: short stacking energy: -390.544
Base-Backbone interact. energy: -0.669
local terms energy: -390.829589
where:
bonds (distance) C4'-P energy: -76.702
bonds (distance) P-C4' energy: -72.039
flat angles C4'-P-C4' energy: -73.192
flat angles P-C4'-P energy: -55.427
tors. eta vs tors. theta energy: -113.471
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -1249.963904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.963904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.475742 (E_RNA)
where:
Base-Base interactions energy: -882.602
where: short stacking energy: -353.177
Base-Backbone interact. energy: -1.162
local terms energy: -368.711137
where:
bonds (distance) C4'-P energy: -80.570
bonds (distance) P-C4' energy: -73.170
flat angles C4'-P-C4' energy: -83.125
flat angles P-C4'-P energy: -42.859
tors. eta vs tors. theta energy: -88.988
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -1261.987633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.987633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.555204 (E_RNA)
where:
Base-Base interactions energy: -904.817
where: short stacking energy: -395.442
Base-Backbone interact. energy: -1.047
local terms energy: -358.690673
where:
bonds (distance) C4'-P energy: -67.517
bonds (distance) P-C4' energy: -72.002
flat angles C4'-P-C4' energy: -81.882
flat angles P-C4'-P energy: -43.281
tors. eta vs tors. theta energy: -94.009
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1635.253718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.253718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.906749 (E_RNA)
where:
Base-Base interactions energy: -1144.299
where: short stacking energy: -477.488
Base-Backbone interact. energy: 0.706
local terms energy: -493.313972
where:
bonds (distance) C4'-P energy: -90.805
bonds (distance) P-C4' energy: -84.678
flat angles C4'-P-C4' energy: -100.888
flat angles P-C4'-P energy: -75.639
tors. eta vs tors. theta energy: -141.304
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1640.249245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.249245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.586821 (E_RNA)
where:
Base-Base interactions energy: -1149.348
where: short stacking energy: -472.183
Base-Backbone interact. energy: -3.509
local terms energy: -489.730526
where:
bonds (distance) C4'-P energy: -87.949
bonds (distance) P-C4' energy: -96.383
flat angles C4'-P-C4' energy: -104.257
flat angles P-C4'-P energy: -60.079
tors. eta vs tors. theta energy: -141.062
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1613.358038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.358038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.695198 (E_RNA)
where:
Base-Base interactions energy: -1143.682
where: short stacking energy: -467.371
Base-Backbone interact. energy: -0.738
local terms energy: -471.275375
where:
bonds (distance) C4'-P energy: -77.811
bonds (distance) P-C4' energy: -87.739
flat angles C4'-P-C4' energy: -104.242
flat angles P-C4'-P energy: -73.303
tors. eta vs tors. theta energy: -128.181
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1536.865196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.865196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.011653 (E_RNA)
where:
Base-Base interactions energy: -1072.783
where: short stacking energy: -488.571
Base-Backbone interact. energy: -1.352
local terms energy: -464.876112
where:
bonds (distance) C4'-P energy: -81.912
bonds (distance) P-C4' energy: -79.769
flat angles C4'-P-C4' energy: -101.874
flat angles P-C4'-P energy: -60.189
tors. eta vs tors. theta energy: -141.132
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1527.336549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.336549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.289205 (E_RNA)
where:
Base-Base interactions energy: -1084.183
where: short stacking energy: -458.633
Base-Backbone interact. energy: -1.847
local terms energy: -443.259569
where:
bonds (distance) C4'-P energy: -63.189
bonds (distance) P-C4' energy: -80.842
flat angles C4'-P-C4' energy: -94.664
flat angles P-C4'-P energy: -72.983
tors. eta vs tors. theta energy: -131.581
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1418.944933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.944933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.920183 (E_RNA)
where:
Base-Base interactions energy: -1005.024
where: short stacking energy: -421.058
Base-Backbone interact. energy: -0.866
local terms energy: -415.029698
where:
bonds (distance) C4'-P energy: -68.060
bonds (distance) P-C4' energy: -84.860
flat angles C4'-P-C4' energy: -91.993
flat angles P-C4'-P energy: -59.276
tors. eta vs tors. theta energy: -110.841
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1391.905017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.905017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.646783 (E_RNA)
where:
Base-Base interactions energy: -963.343
where: short stacking energy: -403.885
Base-Backbone interact. energy: -0.085
local terms energy: -430.218865
where:
bonds (distance) C4'-P energy: -73.391
bonds (distance) P-C4' energy: -73.839
flat angles C4'-P-C4' energy: -98.845
flat angles P-C4'-P energy: -69.141
tors. eta vs tors. theta energy: -115.003
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -1350.613136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.613136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.433493 (E_RNA)
where:
Base-Base interactions energy: -941.800
where: short stacking energy: -389.996
Base-Backbone interact. energy: 0.194
local terms energy: -409.827330
where:
bonds (distance) C4'-P energy: -78.459
bonds (distance) P-C4' energy: -81.424
flat angles C4'-P-C4' energy: -92.230
flat angles P-C4'-P energy: -47.442
tors. eta vs tors. theta energy: -110.273
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -1252.005659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.005659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.065212 (E_RNA)
where:
Base-Base interactions energy: -888.288
where: short stacking energy: -374.893
Base-Backbone interact. energy: -1.260
local terms energy: -366.517862
where:
bonds (distance) C4'-P energy: -76.339
bonds (distance) P-C4' energy: -73.214
flat angles C4'-P-C4' energy: -76.519
flat angles P-C4'-P energy: -51.989
tors. eta vs tors. theta energy: -88.457
Dist. restrs. and SS energy: 4.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -1278.760846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.760846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.719371 (E_RNA)
where:
Base-Base interactions energy: -898.204
where: short stacking energy: -373.459
Base-Backbone interact. energy: -1.719
local terms energy: -384.796537
where:
bonds (distance) C4'-P energy: -70.167
bonds (distance) P-C4' energy: -88.261
flat angles C4'-P-C4' energy: -79.206
flat angles P-C4'-P energy: -47.090
tors. eta vs tors. theta energy: -100.073
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1674.112376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.112376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.944792 (E_RNA)
where:
Base-Base interactions energy: -1178.018
where: short stacking energy: -479.534
Base-Backbone interact. energy: -0.353
local terms energy: -496.573222
where:
bonds (distance) C4'-P energy: -93.270
bonds (distance) P-C4' energy: -82.204
flat angles C4'-P-C4' energy: -109.100
flat angles P-C4'-P energy: -67.643
tors. eta vs tors. theta energy: -144.356
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1611.799493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.799493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.134058 (E_RNA)
where:
Base-Base interactions energy: -1132.450
where: short stacking energy: -477.163
Base-Backbone interact. energy: -2.890
local terms energy: -477.793902
where:
bonds (distance) C4'-P energy: -82.567
bonds (distance) P-C4' energy: -99.584
flat angles C4'-P-C4' energy: -98.214
flat angles P-C4'-P energy: -71.033
tors. eta vs tors. theta energy: -126.397
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1608.923013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.923013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.943308 (E_RNA)
where:
Base-Base interactions energy: -1123.842
where: short stacking energy: -475.557
Base-Backbone interact. energy: -0.166
local terms energy: -487.935476
where:
bonds (distance) C4'-P energy: -88.016
bonds (distance) P-C4' energy: -83.835
flat angles C4'-P-C4' energy: -107.590
flat angles P-C4'-P energy: -76.792
tors. eta vs tors. theta energy: -131.703
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1541.351398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.351398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.833823 (E_RNA)
where:
Base-Base interactions energy: -1083.875
where: short stacking energy: -440.009
Base-Backbone interact. energy: -1.554
local terms energy: -456.403997
where:
bonds (distance) C4'-P energy: -76.092
bonds (distance) P-C4' energy: -92.009
flat angles C4'-P-C4' energy: -93.523
flat angles P-C4'-P energy: -69.393
tors. eta vs tors. theta energy: -125.387
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1542.949443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.932311 (E_RNA)
where:
Base-Base interactions energy: -1084.903
where: short stacking energy: -461.859
Base-Backbone interact. energy: 0.103
local terms energy: -460.132570
where:
bonds (distance) C4'-P energy: -73.352
bonds (distance) P-C4' energy: -87.664
flat angles C4'-P-C4' energy: -95.138
flat angles P-C4'-P energy: -71.516
tors. eta vs tors. theta energy: -132.463
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1456.403414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.403414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.785365 (E_RNA)
where:
Base-Base interactions energy: -1027.527
where: short stacking energy: -426.318
Base-Backbone interact. energy: -1.795
local terms energy: -429.463466
where:
bonds (distance) C4'-P energy: -78.877
bonds (distance) P-C4' energy: -81.598
flat angles C4'-P-C4' energy: -90.034
flat angles P-C4'-P energy: -51.941
tors. eta vs tors. theta energy: -127.014
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -1369.987526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.987526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.968455 (E_RNA)
where:
Base-Base interactions energy: -959.821
where: short stacking energy: -402.704
Base-Backbone interact. energy: -2.057
local terms energy: -411.090099
where:
bonds (distance) C4'-P energy: -77.932
bonds (distance) P-C4' energy: -79.834
flat angles C4'-P-C4' energy: -88.661
flat angles P-C4'-P energy: -49.906
tors. eta vs tors. theta energy: -114.757
Dist. restrs. and SS energy: 2.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -1348.542421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.542421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.394673 (E_RNA)
where:
Base-Base interactions energy: -955.407
where: short stacking energy: -394.715
Base-Backbone interact. energy: -1.423
local terms energy: -394.564419
where:
bonds (distance) C4'-P energy: -72.213
bonds (distance) P-C4' energy: -84.758
flat angles C4'-P-C4' energy: -82.527
flat angles P-C4'-P energy: -52.136
tors. eta vs tors. theta energy: -102.929
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -1278.144343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.957101 (E_RNA)
where:
Base-Base interactions energy: -893.024
where: short stacking energy: -360.521
Base-Backbone interact. energy: 1.124
local terms energy: -392.057355
where:
bonds (distance) C4'-P energy: -65.476
bonds (distance) P-C4' energy: -72.865
flat angles C4'-P-C4' energy: -89.308
flat angles P-C4'-P energy: -57.170
tors. eta vs tors. theta energy: -107.239
Dist. restrs. and SS energy: 5.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -1271.508231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.508231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.233123 (E_RNA)
where:
Base-Base interactions energy: -894.314
where: short stacking energy: -377.801
Base-Backbone interact. energy: -2.140
local terms energy: -378.778363
where:
bonds (distance) C4'-P energy: -67.059
bonds (distance) P-C4' energy: -75.452
flat angles C4'-P-C4' energy: -79.269
flat angles P-C4'-P energy: -65.105
tors. eta vs tors. theta energy: -91.894
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1683.428299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.428299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.278686 (E_RNA)
where:
Base-Base interactions energy: -1200.408
where: short stacking energy: -501.726
Base-Backbone interact. energy: -2.117
local terms energy: -481.753197
where:
bonds (distance) C4'-P energy: -90.384
bonds (distance) P-C4' energy: -84.823
flat angles C4'-P-C4' energy: -98.213
flat angles P-C4'-P energy: -62.897
tors. eta vs tors. theta energy: -145.437
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1593.603595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.603595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.121505 (E_RNA)
where:
Base-Base interactions energy: -1111.231
where: short stacking energy: -482.033
Base-Backbone interact. energy: -1.961
local terms energy: -481.929274
where:
bonds (distance) C4'-P energy: -83.441
bonds (distance) P-C4' energy: -93.053
flat angles C4'-P-C4' energy: -98.725
flat angles P-C4'-P energy: -69.025
tors. eta vs tors. theta energy: -137.685
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1600.504900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.504900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.124142 (E_RNA)
where:
Base-Base interactions energy: -1114.232
where: short stacking energy: -480.658
Base-Backbone interact. energy: -2.222
local terms energy: -486.670319
where:
bonds (distance) C4'-P energy: -77.853
bonds (distance) P-C4' energy: -90.778
flat angles C4'-P-C4' energy: -107.633
flat angles P-C4'-P energy: -74.547
tors. eta vs tors. theta energy: -135.859
Dist. restrs. and SS energy: 2.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1518.893702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.893702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.263960 (E_RNA)
where:
Base-Base interactions energy: -1073.444
where: short stacking energy: -448.558
Base-Backbone interact. energy: -1.866
local terms energy: -445.953646
where:
bonds (distance) C4'-P energy: -74.641
bonds (distance) P-C4' energy: -85.130
flat angles C4'-P-C4' energy: -89.350
flat angles P-C4'-P energy: -69.654
tors. eta vs tors. theta energy: -127.179
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1489.269679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.269679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.254177 (E_RNA)
where:
Base-Base interactions energy: -1031.809
where: short stacking energy: -440.643
Base-Backbone interact. energy: -0.418
local terms energy: -458.027672
where:
bonds (distance) C4'-P energy: -75.465
bonds (distance) P-C4' energy: -89.885
flat angles C4'-P-C4' energy: -98.773
flat angles P-C4'-P energy: -69.554
tors. eta vs tors. theta energy: -124.350
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1475.250637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.250637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.880262 (E_RNA)
where:
Base-Base interactions energy: -1033.129
where: short stacking energy: -445.714
Base-Backbone interact. energy: -1.590
local terms energy: -442.160991
where:
bonds (distance) C4'-P energy: -66.496
bonds (distance) P-C4' energy: -86.618
flat angles C4'-P-C4' energy: -94.582
flat angles P-C4'-P energy: -67.776
tors. eta vs tors. theta energy: -126.688
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -1363.438862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.438862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.141093 (E_RNA)
where:
Base-Base interactions energy: -974.228
where: short stacking energy: -406.215
Base-Backbone interact. energy: -1.574
local terms energy: -389.339047
where:
bonds (distance) C4'-P energy: -79.748
bonds (distance) P-C4' energy: -83.628
flat angles C4'-P-C4' energy: -93.849
flat angles P-C4'-P energy: -31.354
tors. eta vs tors. theta energy: -100.760
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -1348.768308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.768308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.759405 (E_RNA)
where:
Base-Base interactions energy: -967.788
where: short stacking energy: -404.152
Base-Backbone interact. energy: 1.289
local terms energy: -384.260020
where:
bonds (distance) C4'-P energy: -62.383
bonds (distance) P-C4' energy: -70.341
flat angles C4'-P-C4' energy: -84.218
flat angles P-C4'-P energy: -52.903
tors. eta vs tors. theta energy: -114.414
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -1302.591520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.591520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.996522 (E_RNA)
where:
Base-Base interactions energy: -922.884
where: short stacking energy: -400.953
Base-Backbone interact. energy: -2.683
local terms energy: -383.429553
where:
bonds (distance) C4'-P energy: -73.450
bonds (distance) P-C4' energy: -66.465
flat angles C4'-P-C4' energy: -86.310
flat angles P-C4'-P energy: -44.658
tors. eta vs tors. theta energy: -112.547
Dist. restrs. and SS energy: 6.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -1225.094957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.094957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.778429 (E_RNA)
where:
Base-Base interactions energy: -869.508
where: short stacking energy: -346.410
Base-Backbone interact. energy: 0.196
local terms energy: -359.466588
where:
bonds (distance) C4'-P energy: -61.793
bonds (distance) P-C4' energy: -80.974
flat angles C4'-P-C4' energy: -89.610
flat angles P-C4'-P energy: -34.983
tors. eta vs tors. theta energy: -92.105
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1701.760457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.760457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.442644 (E_RNA)
where:
Base-Base interactions energy: -1213.923
where: short stacking energy: -505.394
Base-Backbone interact. energy: 1.533
local terms energy: -491.052223
where:
bonds (distance) C4'-P energy: -91.470
bonds (distance) P-C4' energy: -87.960
flat angles C4'-P-C4' energy: -98.504
flat angles P-C4'-P energy: -72.087
tors. eta vs tors. theta energy: -141.030
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1604.743661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.743661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.819514 (E_RNA)
where:
Base-Base interactions energy: -1109.082
where: short stacking energy: -475.778
Base-Backbone interact. energy: -2.232
local terms energy: -495.505223
where:
bonds (distance) C4'-P energy: -90.398
bonds (distance) P-C4' energy: -92.877
flat angles C4'-P-C4' energy: -103.778
flat angles P-C4'-P energy: -71.611
tors. eta vs tors. theta energy: -136.841
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1598.857023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.857023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.389010 (E_RNA)
where:
Base-Base interactions energy: -1114.032
where: short stacking energy: -475.469
Base-Backbone interact. energy: -1.957
local terms energy: -484.399613
where:
bonds (distance) C4'-P energy: -92.525
bonds (distance) P-C4' energy: -85.126
flat angles C4'-P-C4' energy: -100.413
flat angles P-C4'-P energy: -61.884
tors. eta vs tors. theta energy: -144.451
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1538.893707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.893707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.278065 (E_RNA)
where:
Base-Base interactions energy: -1052.324
where: short stacking energy: -444.983
Base-Backbone interact. energy: -1.901
local terms energy: -487.053412
where:
bonds (distance) C4'-P energy: -94.860
bonds (distance) P-C4' energy: -95.183
flat angles C4'-P-C4' energy: -100.818
flat angles P-C4'-P energy: -65.409
tors. eta vs tors. theta energy: -130.783
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1477.324298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.324298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.738422 (E_RNA)
where:
Base-Base interactions energy: -1036.495
where: short stacking energy: -439.672
Base-Backbone interact. energy: -2.652
local terms energy: -440.591457
where:
bonds (distance) C4'-P energy: -70.686
bonds (distance) P-C4' energy: -88.081
flat angles C4'-P-C4' energy: -96.840
flat angles P-C4'-P energy: -58.653
tors. eta vs tors. theta energy: -126.331
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1399.100420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.100420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.129939 (E_RNA)
where:
Base-Base interactions energy: -967.965
where: short stacking energy: -422.541
Base-Backbone interact. energy: -1.942
local terms energy: -431.223428
where:
bonds (distance) C4'-P energy: -90.470
bonds (distance) P-C4' energy: -77.386
flat angles C4'-P-C4' energy: -85.509
flat angles P-C4'-P energy: -49.695
tors. eta vs tors. theta energy: -128.163
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -1376.638231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.638231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.768330 (E_RNA)
where:
Base-Base interactions energy: -962.287
where: short stacking energy: -408.981
Base-Backbone interact. energy: -1.865
local terms energy: -415.616920
where:
bonds (distance) C4'-P energy: -74.328
bonds (distance) P-C4' energy: -86.739
flat angles C4'-P-C4' energy: -83.849
flat angles P-C4'-P energy: -65.777
tors. eta vs tors. theta energy: -104.924
Dist. restrs. and SS energy: 3.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -1386.107638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.107638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.779204 (E_RNA)
where:
Base-Base interactions energy: -970.376
where: short stacking energy: -403.524
Base-Backbone interact. energy: -1.097
local terms energy: -418.305420
where:
bonds (distance) C4'-P energy: -73.231
bonds (distance) P-C4' energy: -100.433
flat angles C4'-P-C4' energy: -89.195
flat angles P-C4'-P energy: -53.013
tors. eta vs tors. theta energy: -102.433
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -1327.546363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.546363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.139967 (E_RNA)
where:
Base-Base interactions energy: -958.243
where: short stacking energy: -384.088
Base-Backbone interact. energy: -3.245
local terms energy: -369.652729
where:
bonds (distance) C4'-P energy: -63.173
bonds (distance) P-C4' energy: -64.535
flat angles C4'-P-C4' energy: -79.007
flat angles P-C4'-P energy: -64.767
tors. eta vs tors. theta energy: -98.171
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -1201.276659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.276659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.689362 (E_RNA)
where:
Base-Base interactions energy: -835.917
where: short stacking energy: -340.079
Base-Backbone interact. energy: -1.962
local terms energy: -368.811207
where:
bonds (distance) C4'-P energy: -63.566
bonds (distance) P-C4' energy: -70.546
flat angles C4'-P-C4' energy: -86.810
flat angles P-C4'-P energy: -57.571
tors. eta vs tors. theta energy: -90.319
Dist. restrs. and SS energy: 5.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1706.018356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.018356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.269957 (E_RNA)
where:
Base-Base interactions energy: -1215.324
where: short stacking energy: -514.782
Base-Backbone interact. energy: 0.834
local terms energy: -492.780271
where:
bonds (distance) C4'-P energy: -80.413
bonds (distance) P-C4' energy: -94.503
flat angles C4'-P-C4' energy: -107.441
flat angles P-C4'-P energy: -59.763
tors. eta vs tors. theta energy: -150.662
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1645.653579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.786212 (E_RNA)
where:
Base-Base interactions energy: -1127.096
where: short stacking energy: -468.457
Base-Backbone interact. energy: -0.779
local terms energy: -520.910993
where:
bonds (distance) C4'-P energy: -89.308
bonds (distance) P-C4' energy: -104.587
flat angles C4'-P-C4' energy: -105.806
flat angles P-C4'-P energy: -75.381
tors. eta vs tors. theta energy: -145.829
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1564.111413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.111413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.784322 (E_RNA)
where:
Base-Base interactions energy: -1085.915
where: short stacking energy: -463.806
Base-Backbone interact. energy: -1.568
local terms energy: -478.301595
where:
bonds (distance) C4'-P energy: -82.882
bonds (distance) P-C4' energy: -89.903
flat angles C4'-P-C4' energy: -105.627
flat angles P-C4'-P energy: -70.294
tors. eta vs tors. theta energy: -129.595
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1550.745992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.745992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.655882 (E_RNA)
where:
Base-Base interactions energy: -1078.479
where: short stacking energy: -482.499
Base-Backbone interact. energy: -2.681
local terms energy: -473.495314
where:
bonds (distance) C4'-P energy: -90.602
bonds (distance) P-C4' energy: -80.576
flat angles C4'-P-C4' energy: -98.999
flat angles P-C4'-P energy: -67.809
tors. eta vs tors. theta energy: -135.509
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1467.058235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.058235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.124273 (E_RNA)
where:
Base-Base interactions energy: -1019.217
where: short stacking energy: -444.471
Base-Backbone interact. energy: 0.475
local terms energy: -451.382667
where:
bonds (distance) C4'-P energy: -80.646
bonds (distance) P-C4' energy: -99.338
flat angles C4'-P-C4' energy: -87.980
flat angles P-C4'-P energy: -54.599
tors. eta vs tors. theta energy: -128.820
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1394.548237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.548237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.520403 (E_RNA)
where:
Base-Base interactions energy: -969.932
where: short stacking energy: -408.676
Base-Backbone interact. energy: 0.280
local terms energy: -427.868597
where:
bonds (distance) C4'-P energy: -71.214
bonds (distance) P-C4' energy: -73.468
flat angles C4'-P-C4' energy: -100.182
flat angles P-C4'-P energy: -69.477
tors. eta vs tors. theta energy: -113.528
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -1388.291073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.291073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.539855 (E_RNA)
where:
Base-Base interactions energy: -994.300
where: short stacking energy: -392.676
Base-Backbone interact. energy: -1.409
local terms energy: -393.831269
where:
bonds (distance) C4'-P energy: -59.596
bonds (distance) P-C4' energy: -75.612
flat angles C4'-P-C4' energy: -92.605
flat angles P-C4'-P energy: -52.605
tors. eta vs tors. theta energy: -113.413
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -1324.598562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.598562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.057236 (E_RNA)
where:
Base-Base interactions energy: -939.903
where: short stacking energy: -389.664
Base-Backbone interact. energy: 3.886
local terms energy: -392.040449
where:
bonds (distance) C4'-P energy: -70.881
bonds (distance) P-C4' energy: -85.992
flat angles C4'-P-C4' energy: -81.030
flat angles P-C4'-P energy: -47.721
tors. eta vs tors. theta energy: -106.416
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -1266.009852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.009852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.671506 (E_RNA)
where:
Base-Base interactions energy: -892.009
where: short stacking energy: -368.399
Base-Backbone interact. energy: -1.219
local terms energy: -375.443505
where:
bonds (distance) C4'-P energy: -64.369
bonds (distance) P-C4' energy: -71.089
flat angles C4'-P-C4' energy: -85.495
flat angles P-C4'-P energy: -58.739
tors. eta vs tors. theta energy: -95.751
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -1204.238310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.238310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.246109 (E_RNA)
where:
Base-Base interactions energy: -846.091
where: short stacking energy: -335.456
Base-Backbone interact. energy: 2.364
local terms energy: -369.518356
where:
bonds (distance) C4'-P energy: -70.592
bonds (distance) P-C4' energy: -71.765
flat angles C4'-P-C4' energy: -84.330
flat angles P-C4'-P energy: -57.643
tors. eta vs tors. theta energy: -85.188
Dist. restrs. and SS energy: 9.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1701.961571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.961571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.630598 (E_RNA)
where:
Base-Base interactions energy: -1200.998
where: short stacking energy: -511.711
Base-Backbone interact. energy: -2.407
local terms energy: -500.225507
where:
bonds (distance) C4'-P energy: -80.536
bonds (distance) P-C4' energy: -98.336
flat angles C4'-P-C4' energy: -99.229
flat angles P-C4'-P energy: -75.926
tors. eta vs tors. theta energy: -146.198
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1635.899113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.899113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.547026 (E_RNA)
where:
Base-Base interactions energy: -1140.311
where: short stacking energy: -472.767
Base-Backbone interact. energy: -2.182
local terms energy: -495.053797
where:
bonds (distance) C4'-P energy: -87.322
bonds (distance) P-C4' energy: -90.852
flat angles C4'-P-C4' energy: -105.300
flat angles P-C4'-P energy: -74.827
tors. eta vs tors. theta energy: -136.753
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1574.089962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.089962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.398172 (E_RNA)
where:
Base-Base interactions energy: -1115.860
where: short stacking energy: -465.347
Base-Backbone interact. energy: -1.197
local terms energy: -459.340904
where:
bonds (distance) C4'-P energy: -63.756
bonds (distance) P-C4' energy: -88.669
flat angles C4'-P-C4' energy: -105.963
flat angles P-C4'-P energy: -68.795
tors. eta vs tors. theta energy: -132.158
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1533.461645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.461645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.713636 (E_RNA)
where:
Base-Base interactions energy: -1077.547
where: short stacking energy: -463.543
Base-Backbone interact. energy: -2.631
local terms energy: -455.535913
where:
bonds (distance) C4'-P energy: -68.867
bonds (distance) P-C4' energy: -89.352
flat angles C4'-P-C4' energy: -99.488
flat angles P-C4'-P energy: -65.069
tors. eta vs tors. theta energy: -132.760
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1482.933049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.933049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.827766 (E_RNA)
where:
Base-Base interactions energy: -1033.028
where: short stacking energy: -426.780
Base-Backbone interact. energy: -1.381
local terms energy: -451.418504
where:
bonds (distance) C4'-P energy: -77.080
bonds (distance) P-C4' energy: -80.362
flat angles C4'-P-C4' energy: -99.912
flat angles P-C4'-P energy: -69.573
tors. eta vs tors. theta energy: -124.491
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1440.411357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.411357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.574553 (E_RNA)
where:
Base-Base interactions energy: -1014.355
where: short stacking energy: -424.669
Base-Backbone interact. energy: 0.546
local terms energy: -429.765799
where:
bonds (distance) C4'-P energy: -63.856
bonds (distance) P-C4' energy: -87.502
flat angles C4'-P-C4' energy: -95.259
flat angles P-C4'-P energy: -65.783
tors. eta vs tors. theta energy: -117.366
Dist. restrs. and SS energy: 3.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1381.439377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.439377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.999788 (E_RNA)
where:
Base-Base interactions energy: -978.724
where: short stacking energy: -401.750
Base-Backbone interact. energy: -2.110
local terms energy: -402.166134
where:
bonds (distance) C4'-P energy: -63.945
bonds (distance) P-C4' energy: -80.181
flat angles C4'-P-C4' energy: -88.146
flat angles P-C4'-P energy: -63.837
tors. eta vs tors. theta energy: -106.056
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1338.977012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.977012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.008079 (E_RNA)
where:
Base-Base interactions energy: -936.942
where: short stacking energy: -387.805
Base-Backbone interact. energy: -1.897
local terms energy: -402.169329
where:
bonds (distance) C4'-P energy: -69.761
bonds (distance) P-C4' energy: -77.871
flat angles C4'-P-C4' energy: -87.326
flat angles P-C4'-P energy: -57.586
tors. eta vs tors. theta energy: -109.626
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -1231.580816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.580816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.389293 (E_RNA)
where:
Base-Base interactions energy: -875.757
where: short stacking energy: -360.564
Base-Backbone interact. energy: -1.145
local terms energy: -358.487469
where:
bonds (distance) C4'-P energy: -74.548
bonds (distance) P-C4' energy: -63.933
flat angles C4'-P-C4' energy: -80.217
flat angles P-C4'-P energy: -41.259
tors. eta vs tors. theta energy: -98.530
Dist. restrs. and SS energy: 3.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -1225.339408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.339408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.015525 (E_RNA)
where:
Base-Base interactions energy: -849.939
where: short stacking energy: -359.991
Base-Backbone interact. energy: -1.569
local terms energy: -381.507933
where:
bonds (distance) C4'-P energy: -74.644
bonds (distance) P-C4' energy: -78.563
flat angles C4'-P-C4' energy: -92.651
flat angles P-C4'-P energy: -41.247
tors. eta vs tors. theta energy: -94.403
Dist. restrs. and SS energy: 7.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1674.439383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.439383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.085290 (E_RNA)
where:
Base-Base interactions energy: -1185.992
where: short stacking energy: -489.691
Base-Backbone interact. energy: -2.796
local terms energy: -487.296876
where:
bonds (distance) C4'-P energy: -87.859
bonds (distance) P-C4' energy: -82.094
flat angles C4'-P-C4' energy: -102.607
flat angles P-C4'-P energy: -69.781
tors. eta vs tors. theta energy: -144.956
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1655.689172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.689172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.967813 (E_RNA)
where:
Base-Base interactions energy: -1155.556
where: short stacking energy: -495.169
Base-Backbone interact. energy: 0.510
local terms energy: -501.922127
where:
bonds (distance) C4'-P energy: -94.056
bonds (distance) P-C4' energy: -96.298
flat angles C4'-P-C4' energy: -106.049
flat angles P-C4'-P energy: -67.273
tors. eta vs tors. theta energy: -138.246
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1587.693675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.693675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.371567 (E_RNA)
where:
Base-Base interactions energy: -1121.305
where: short stacking energy: -461.306
Base-Backbone interact. energy: 2.071
local terms energy: -471.137036
where:
bonds (distance) C4'-P energy: -86.405
bonds (distance) P-C4' energy: -97.587
flat angles C4'-P-C4' energy: -101.801
flat angles P-C4'-P energy: -60.959
tors. eta vs tors. theta energy: -124.384
Dist. restrs. and SS energy: 2.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1528.976537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.976537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.609627 (E_RNA)
where:
Base-Base interactions energy: -1069.467
where: short stacking energy: -448.841
Base-Backbone interact. energy: -1.919
local terms energy: -459.224030
where:
bonds (distance) C4'-P energy: -71.207
bonds (distance) P-C4' energy: -84.520
flat angles C4'-P-C4' energy: -104.316
flat angles P-C4'-P energy: -58.159
tors. eta vs tors. theta energy: -141.023
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1512.642741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.387063 (E_RNA)
where:
Base-Base interactions energy: -1043.740
where: short stacking energy: -456.188
Base-Backbone interact. energy: -2.074
local terms energy: -468.572303
where:
bonds (distance) C4'-P energy: -85.126
bonds (distance) P-C4' energy: -76.137
flat angles C4'-P-C4' energy: -99.590
flat angles P-C4'-P energy: -72.913
tors. eta vs tors. theta energy: -134.806
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -1445.513292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.513292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.690984 (E_RNA)
where:
Base-Base interactions energy: -1012.788
where: short stacking energy: -420.731
Base-Backbone interact. energy: -1.656
local terms energy: -434.246600
where:
bonds (distance) C4'-P energy: -83.264
bonds (distance) P-C4' energy: -73.163
flat angles C4'-P-C4' energy: -95.942
flat angles P-C4'-P energy: -59.452
tors. eta vs tors. theta energy: -122.427
Dist. restrs. and SS energy: 3.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -1353.417642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.417642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.478856 (E_RNA)
where:
Base-Base interactions energy: -949.577
where: short stacking energy: -399.845
Base-Backbone interact. energy: -0.261
local terms energy: -404.640960
where:
bonds (distance) C4'-P energy: -66.399
bonds (distance) P-C4' energy: -71.543
flat angles C4'-P-C4' energy: -89.363
flat angles P-C4'-P energy: -58.295
tors. eta vs tors. theta energy: -119.041
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -1289.614587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.614587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.745557 (E_RNA)
where:
Base-Base interactions energy: -916.382
where: short stacking energy: -369.415
Base-Backbone interact. energy: -2.058
local terms energy: -373.305925
where:
bonds (distance) C4'-P energy: -67.832
bonds (distance) P-C4' energy: -58.361
flat angles C4'-P-C4' energy: -89.345
flat angles P-C4'-P energy: -60.935
tors. eta vs tors. theta energy: -96.834
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -1250.232845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.232845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.760481 (E_RNA)
where:
Base-Base interactions energy: -909.415
where: short stacking energy: -372.157
Base-Backbone interact. energy: 1.693
local terms energy: -348.039303
where:
bonds (distance) C4'-P energy: -63.223
bonds (distance) P-C4' energy: -79.322
flat angles C4'-P-C4' energy: -75.460
flat angles P-C4'-P energy: -41.560
tors. eta vs tors. theta energy: -88.474
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -1244.176297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.985876 (E_RNA)
where:
Base-Base interactions energy: -877.311
where: short stacking energy: -368.826
Base-Backbone interact. energy: -1.909
local terms energy: -369.766219
where:
bonds (distance) C4'-P energy: -68.999
bonds (distance) P-C4' energy: -67.673
flat angles C4'-P-C4' energy: -84.630
flat angles P-C4'-P energy: -51.520
tors. eta vs tors. theta energy: -96.944
Dist. restrs. and SS energy: 4.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1700.411410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.411410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.317489 (E_RNA)
where:
Base-Base interactions energy: -1199.227
where: short stacking energy: -496.068
Base-Backbone interact. energy: -0.883
local terms energy: -502.206657
where:
bonds (distance) C4'-P energy: -97.353
bonds (distance) P-C4' energy: -90.246
flat angles C4'-P-C4' energy: -102.755
flat angles P-C4'-P energy: -71.023
tors. eta vs tors. theta energy: -140.830
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1643.447382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.447382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.540443 (E_RNA)
where:
Base-Base interactions energy: -1126.916
where: short stacking energy: -499.205
Base-Backbone interact. energy: -2.704
local terms energy: -515.920568
where:
bonds (distance) C4'-P energy: -95.311
bonds (distance) P-C4' energy: -92.614
flat angles C4'-P-C4' energy: -107.718
flat angles P-C4'-P energy: -74.571
tors. eta vs tors. theta energy: -145.706
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1556.326012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.326012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.578030 (E_RNA)
where:
Base-Base interactions energy: -1071.654
where: short stacking energy: -478.542
Base-Backbone interact. energy: -0.251
local terms energy: -485.673291
where:
bonds (distance) C4'-P energy: -95.526
bonds (distance) P-C4' energy: -89.312
flat angles C4'-P-C4' energy: -98.083
flat angles P-C4'-P energy: -67.241
tors. eta vs tors. theta energy: -135.511
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1547.444163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.444163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.622168 (E_RNA)
where:
Base-Base interactions energy: -1102.934
where: short stacking energy: -457.398
Base-Backbone interact. energy: -1.995
local terms energy: -443.692949
where:
bonds (distance) C4'-P energy: -81.715
bonds (distance) P-C4' energy: -83.838
flat angles C4'-P-C4' energy: -91.978
flat angles P-C4'-P energy: -50.673
tors. eta vs tors. theta energy: -135.488
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1510.144039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.144039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.284054 (E_RNA)
where:
Base-Base interactions energy: -1084.228
where: short stacking energy: -485.006
Base-Backbone interact. energy: -0.433
local terms energy: -426.623096
where:
bonds (distance) C4'-P energy: -73.005
bonds (distance) P-C4' energy: -73.349
flat angles C4'-P-C4' energy: -94.952
flat angles P-C4'-P energy: -51.010
tors. eta vs tors. theta energy: -134.307
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1429.829031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.829031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.022126 (E_RNA)
where:
Base-Base interactions energy: -998.760
where: short stacking energy: -426.732
Base-Backbone interact. energy: -2.680
local terms energy: -430.582384
where:
bonds (distance) C4'-P energy: -81.307
bonds (distance) P-C4' energy: -85.163
flat angles C4'-P-C4' energy: -92.189
flat angles P-C4'-P energy: -56.151
tors. eta vs tors. theta energy: -115.773
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1376.635344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.635344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.080561 (E_RNA)
where:
Base-Base interactions energy: -958.460
where: short stacking energy: -373.555
Base-Backbone interact. energy: -1.555
local terms energy: -421.065679
where:
bonds (distance) C4'-P energy: -81.282
bonds (distance) P-C4' energy: -81.006
flat angles C4'-P-C4' energy: -93.907
flat angles P-C4'-P energy: -66.259
tors. eta vs tors. theta energy: -98.612
Dist. restrs. and SS energy: 4.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -1335.357765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.357765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.361829 (E_RNA)
where:
Base-Base interactions energy: -927.649
where: short stacking energy: -377.588
Base-Backbone interact. energy: -0.937
local terms energy: -408.775290
where:
bonds (distance) C4'-P energy: -85.199
bonds (distance) P-C4' energy: -78.108
flat angles C4'-P-C4' energy: -87.963
flat angles P-C4'-P energy: -47.688
tors. eta vs tors. theta energy: -109.817
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -1295.544180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.214105 (E_RNA)
where:
Base-Base interactions energy: -921.285
where: short stacking energy: -382.702
Base-Backbone interact. energy: -1.801
local terms energy: -376.128274
where:
bonds (distance) C4'-P energy: -79.441
bonds (distance) P-C4' energy: -75.817
flat angles C4'-P-C4' energy: -70.051
flat angles P-C4'-P energy: -46.656
tors. eta vs tors. theta energy: -104.164
Dist. restrs. and SS energy: 3.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -1219.976287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.976287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.904634 (E_RNA)
where:
Base-Base interactions energy: -873.584
where: short stacking energy: -365.221
Base-Backbone interact. energy: 3.367
local terms energy: -354.687851
where:
bonds (distance) C4'-P energy: -62.402
bonds (distance) P-C4' energy: -66.509
flat angles C4'-P-C4' energy: -68.827
flat angles P-C4'-P energy: -54.322
tors. eta vs tors. theta energy: -102.628
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1698.119928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.119928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.321336 (E_RNA)
where:
Base-Base interactions energy: -1214.156
where: short stacking energy: -527.257
Base-Backbone interact. energy: 0.159
local terms energy: -485.324662
where:
bonds (distance) C4'-P energy: -88.758
bonds (distance) P-C4' energy: -89.184
flat angles C4'-P-C4' energy: -100.252
flat angles P-C4'-P energy: -62.395
tors. eta vs tors. theta energy: -144.735
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1658.169384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.169384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.425582 (E_RNA)
where:
Base-Base interactions energy: -1171.955
where: short stacking energy: -499.635
Base-Backbone interact. energy: -3.110
local terms energy: -486.361154
where:
bonds (distance) C4'-P energy: -72.594
bonds (distance) P-C4' energy: -86.489
flat angles C4'-P-C4' energy: -112.861
flat angles P-C4'-P energy: -71.925
tors. eta vs tors. theta energy: -142.493
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1560.739479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.739479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.184563 (E_RNA)
where:
Base-Base interactions energy: -1082.357
where: short stacking energy: -462.988
Base-Backbone interact. energy: -1.467
local terms energy: -479.360491
where:
bonds (distance) C4'-P energy: -88.807
bonds (distance) P-C4' energy: -87.416
flat angles C4'-P-C4' energy: -104.784
flat angles P-C4'-P energy: -61.308
tors. eta vs tors. theta energy: -137.045
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1553.871849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.871849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.699900 (E_RNA)
where:
Base-Base interactions energy: -1084.851
where: short stacking energy: -451.072
Base-Backbone interact. energy: -1.224
local terms energy: -470.624664
where:
bonds (distance) C4'-P energy: -79.445
bonds (distance) P-C4' energy: -76.876
flat angles C4'-P-C4' energy: -106.255
flat angles P-C4'-P energy: -73.021
tors. eta vs tors. theta energy: -135.029
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1507.414321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.414321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.109073 (E_RNA)
where:
Base-Base interactions energy: -1073.895
where: short stacking energy: -458.363
Base-Backbone interact. energy: -2.277
local terms energy: -433.936274
where:
bonds (distance) C4'-P energy: -81.324
bonds (distance) P-C4' energy: -77.820
flat angles C4'-P-C4' energy: -94.142
flat angles P-C4'-P energy: -62.322
tors. eta vs tors. theta energy: -118.327
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1419.219102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.219102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.673016 (E_RNA)
where:
Base-Base interactions energy: -1005.483
where: short stacking energy: -416.857
Base-Backbone interact. energy: -1.079
local terms energy: -414.110747
where:
bonds (distance) C4'-P energy: -71.827
bonds (distance) P-C4' energy: -80.177
flat angles C4'-P-C4' energy: -83.115
flat angles P-C4'-P energy: -68.044
tors. eta vs tors. theta energy: -110.948
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -1356.572865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.572865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.291000 (E_RNA)
where:
Base-Base interactions energy: -960.527
where: short stacking energy: -410.167
Base-Backbone interact. energy: -1.696
local terms energy: -397.067498
where:
bonds (distance) C4'-P energy: -74.003
bonds (distance) P-C4' energy: -69.294
flat angles C4'-P-C4' energy: -88.249
flat angles P-C4'-P energy: -54.441
tors. eta vs tors. theta energy: -111.082
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -1335.659751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.659751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.079518 (E_RNA)
where:
Base-Base interactions energy: -929.464
where: short stacking energy: -397.310
Base-Backbone interact. energy: -0.905
local terms energy: -408.711009
where:
bonds (distance) C4'-P energy: -73.058
bonds (distance) P-C4' energy: -81.767
flat angles C4'-P-C4' energy: -99.972
flat angles P-C4'-P energy: -48.311
tors. eta vs tors. theta energy: -105.603
Dist. restrs. and SS energy: 3.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -1284.256525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.256525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.443878 (E_RNA)
where:
Base-Base interactions energy: -911.718
where: short stacking energy: -384.666
Base-Backbone interact. energy: 1.535
local terms energy: -378.260630
where:
bonds (distance) C4'-P energy: -60.488
bonds (distance) P-C4' energy: -72.342
flat angles C4'-P-C4' energy: -91.490
flat angles P-C4'-P energy: -48.964
tors. eta vs tors. theta energy: -104.977
Dist. restrs. and SS energy: 4.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -1262.324104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.324104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.799724 (E_RNA)
where:
Base-Base interactions energy: -885.496
where: short stacking energy: -354.643
Base-Backbone interact. energy: 3.345
local terms energy: -383.648720
where:
bonds (distance) C4'-P energy: -85.690
bonds (distance) P-C4' energy: -67.515
flat angles C4'-P-C4' energy: -88.018
flat angles P-C4'-P energy: -52.812
tors. eta vs tors. theta energy: -89.613
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1697.483435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.483435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.478372 (E_RNA)
where:
Base-Base interactions energy: -1211.623
where: short stacking energy: -515.351
Base-Backbone interact. energy: -2.055
local terms energy: -484.799679
where:
bonds (distance) C4'-P energy: -89.769
bonds (distance) P-C4' energy: -80.108
flat angles C4'-P-C4' energy: -108.635
flat angles P-C4'-P energy: -63.034
tors. eta vs tors. theta energy: -143.253
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1651.510204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.510204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.473089 (E_RNA)
where:
Base-Base interactions energy: -1157.499
where: short stacking energy: -498.219
Base-Backbone interact. energy: -3.118
local terms energy: -492.856165
where:
bonds (distance) C4'-P energy: -80.701
bonds (distance) P-C4' energy: -86.859
flat angles C4'-P-C4' energy: -101.703
flat angles P-C4'-P energy: -73.343
tors. eta vs tors. theta energy: -150.250
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1610.066659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.066659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.155012 (E_RNA)
where:
Base-Base interactions energy: -1109.933
where: short stacking energy: -485.913
Base-Backbone interact. energy: -2.040
local terms energy: -500.181966
where:
bonds (distance) C4'-P energy: -96.625
bonds (distance) P-C4' energy: -87.413
flat angles C4'-P-C4' energy: -104.276
flat angles P-C4'-P energy: -73.488
tors. eta vs tors. theta energy: -138.380
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1479.472176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.472176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.661023 (E_RNA)
where:
Base-Base interactions energy: -1026.686
where: short stacking energy: -452.678
Base-Backbone interact. energy: -0.511
local terms energy: -453.463769
where:
bonds (distance) C4'-P energy: -81.315
bonds (distance) P-C4' energy: -83.492
flat angles C4'-P-C4' energy: -95.316
flat angles P-C4'-P energy: -65.004
tors. eta vs tors. theta energy: -128.338
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1487.367070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.367070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.863974 (E_RNA)
where:
Base-Base interactions energy: -1044.655
where: short stacking energy: -428.795
Base-Backbone interact. energy: -0.904
local terms energy: -444.304880
where:
bonds (distance) C4'-P energy: -86.035
bonds (distance) P-C4' energy: -90.595
flat angles C4'-P-C4' energy: -95.809
flat angles P-C4'-P energy: -53.286
tors. eta vs tors. theta energy: -118.579
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1435.580100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.762081 (E_RNA)
where:
Base-Base interactions energy: -1009.175
where: short stacking energy: -444.307
Base-Backbone interact. energy: 0.321
local terms energy: -429.908304
where:
bonds (distance) C4'-P energy: -65.936
bonds (distance) P-C4' energy: -79.389
flat angles C4'-P-C4' energy: -96.261
flat angles P-C4'-P energy: -64.973
tors. eta vs tors. theta energy: -123.350
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -1337.540803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.540803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.092266 (E_RNA)
where:
Base-Base interactions energy: -934.142
where: short stacking energy: -367.033
Base-Backbone interact. energy: -2.596
local terms energy: -403.354235
where:
bonds (distance) C4'-P energy: -66.792
bonds (distance) P-C4' energy: -72.930
flat angles C4'-P-C4' energy: -93.281
flat angles P-C4'-P energy: -59.060
tors. eta vs tors. theta energy: -111.291
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -1308.649126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.649126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.424535 (E_RNA)
where:
Base-Base interactions energy: -892.399
where: short stacking energy: -383.666
Base-Backbone interact. energy: -0.605
local terms energy: -419.421321
where:
bonds (distance) C4'-P energy: -66.535
bonds (distance) P-C4' energy: -95.120
flat angles C4'-P-C4' energy: -88.522
flat angles P-C4'-P energy: -62.722
tors. eta vs tors. theta energy: -106.522
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -1289.407343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.407343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.693612 (E_RNA)
where:
Base-Base interactions energy: -917.475
where: short stacking energy: -377.580
Base-Backbone interact. energy: 1.374
local terms energy: -374.592643
where:
bonds (distance) C4'-P energy: -72.389
bonds (distance) P-C4' energy: -75.826
flat angles C4'-P-C4' energy: -78.918
flat angles P-C4'-P energy: -51.061
tors. eta vs tors. theta energy: -96.399
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -1236.171607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.171607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.474958 (E_RNA)
where:
Base-Base interactions energy: -886.940
where: short stacking energy: -361.974
Base-Backbone interact. energy: -1.348
local terms energy: -353.186831
where:
bonds (distance) C4'-P energy: -63.684
bonds (distance) P-C4' energy: -82.478
flat angles C4'-P-C4' energy: -72.306
flat angles P-C4'-P energy: -44.788
tors. eta vs tors. theta energy: -89.932
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1720.130818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.130818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.588708 (E_RNA)
where:
Base-Base interactions energy: -1198.070
where: short stacking energy: -491.517
Base-Backbone interact. energy: -2.809
local terms energy: -520.710215
where:
bonds (distance) C4'-P energy: -99.214
bonds (distance) P-C4' energy: -95.373
flat angles C4'-P-C4' energy: -110.854
flat angles P-C4'-P energy: -73.335
tors. eta vs tors. theta energy: -141.934
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1669.599726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.599726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.451725 (E_RNA)
where:
Base-Base interactions energy: -1175.520
where: short stacking energy: -486.375
Base-Backbone interact. energy: -1.480
local terms energy: -493.451900
where:
bonds (distance) C4'-P energy: -89.691
bonds (distance) P-C4' energy: -90.162
flat angles C4'-P-C4' energy: -106.446
flat angles P-C4'-P energy: -63.261
tors. eta vs tors. theta energy: -143.893
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1599.886374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.886374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.100937 (E_RNA)
where:
Base-Base interactions energy: -1119.874
where: short stacking energy: -485.181
Base-Backbone interact. energy: -1.409
local terms energy: -479.817876
where:
bonds (distance) C4'-P energy: -85.400
bonds (distance) P-C4' energy: -80.306
flat angles C4'-P-C4' energy: -102.096
flat angles P-C4'-P energy: -70.528
tors. eta vs tors. theta energy: -141.488
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1501.412613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.412613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.120059 (E_RNA)
where:
Base-Base interactions energy: -1051.593
where: short stacking energy: -442.750
Base-Backbone interact. energy: 1.303
local terms energy: -454.829355
where:
bonds (distance) C4'-P energy: -90.627
bonds (distance) P-C4' energy: -95.659
flat angles C4'-P-C4' energy: -98.509
flat angles P-C4'-P energy: -56.493
tors. eta vs tors. theta energy: -113.542
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1472.381906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.381906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.353841 (E_RNA)
where:
Base-Base interactions energy: -1040.838
where: short stacking energy: -435.135
Base-Backbone interact. energy: 0.959
local terms energy: -435.474578
where:
bonds (distance) C4'-P energy: -83.271
bonds (distance) P-C4' energy: -69.904
flat angles C4'-P-C4' energy: -97.428
flat angles P-C4'-P energy: -56.791
tors. eta vs tors. theta energy: -128.081
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1430.585315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.585315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.944808 (E_RNA)
where:
Base-Base interactions energy: -1004.239
where: short stacking energy: -430.625
Base-Backbone interact. energy: -1.172
local terms energy: -426.534063
where:
bonds (distance) C4'-P energy: -82.761
bonds (distance) P-C4' energy: -66.153
flat angles C4'-P-C4' energy: -97.049
flat angles P-C4'-P energy: -56.523
tors. eta vs tors. theta energy: -124.049
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1386.951123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.951123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.587065 (E_RNA)
where:
Base-Base interactions energy: -948.942
where: short stacking energy: -425.894
Base-Backbone interact. energy: -0.143
local terms energy: -440.501476
where:
bonds (distance) C4'-P energy: -83.239
bonds (distance) P-C4' energy: -76.031
flat angles C4'-P-C4' energy: -86.175
flat angles P-C4'-P energy: -74.689
tors. eta vs tors. theta energy: -120.368
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1326.126494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.126494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.435656 (E_RNA)
where:
Base-Base interactions energy: -943.086
where: short stacking energy: -402.408
Base-Backbone interact. energy: 1.927
local terms energy: -388.276835
where:
bonds (distance) C4'-P energy: -68.959
bonds (distance) P-C4' energy: -70.510
flat angles C4'-P-C4' energy: -80.223
flat angles P-C4'-P energy: -58.406
tors. eta vs tors. theta energy: -110.179
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -1294.195457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.195457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.236541 (E_RNA)
where:
Base-Base interactions energy: -922.220
where: short stacking energy: -374.690
Base-Backbone interact. energy: -1.044
local terms energy: -371.972419
where:
bonds (distance) C4'-P energy: -66.500
bonds (distance) P-C4' energy: -66.553
flat angles C4'-P-C4' energy: -80.235
flat angles P-C4'-P energy: -52.199
tors. eta vs tors. theta energy: -106.486
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -1225.664872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.664872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.472522 (E_RNA)
where:
Base-Base interactions energy: -868.366
where: short stacking energy: -362.723
Base-Backbone interact. energy: 2.659
local terms energy: -366.765841
where:
bonds (distance) C4'-P energy: -78.607
bonds (distance) P-C4' energy: -71.994
flat angles C4'-P-C4' energy: -76.467
flat angles P-C4'-P energy: -52.451
tors. eta vs tors. theta energy: -87.246
Dist. restrs. and SS energy: 6.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1709.749718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.749718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.177742 (E_RNA)
where:
Base-Base interactions energy: -1218.237
where: short stacking energy: -525.369
Base-Backbone interact. energy: -1.382
local terms energy: -492.558402
where:
bonds (distance) C4'-P energy: -84.149
bonds (distance) P-C4' energy: -82.810
flat angles C4'-P-C4' energy: -108.230
flat angles P-C4'-P energy: -73.530
tors. eta vs tors. theta energy: -143.839
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1640.688579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.688579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.877014 (E_RNA)
where:
Base-Base interactions energy: -1156.142
where: short stacking energy: -493.458
Base-Backbone interact. energy: -1.922
local terms energy: -484.812332
where:
bonds (distance) C4'-P energy: -80.357
bonds (distance) P-C4' energy: -91.586
flat angles C4'-P-C4' energy: -93.436
flat angles P-C4'-P energy: -74.092
tors. eta vs tors. theta energy: -145.342
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1618.997952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.997952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.818893 (E_RNA)
where:
Base-Base interactions energy: -1117.793
where: short stacking energy: -491.764
Base-Backbone interact. energy: -2.629
local terms energy: -500.396684
where:
bonds (distance) C4'-P energy: -88.121
bonds (distance) P-C4' energy: -93.082
flat angles C4'-P-C4' energy: -105.745
flat angles P-C4'-P energy: -63.456
tors. eta vs tors. theta energy: -149.992
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1512.796057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.796057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.043670 (E_RNA)
where:
Base-Base interactions energy: -1065.587
where: short stacking energy: -438.614
Base-Backbone interact. energy: -0.704
local terms energy: -447.752403
where:
bonds (distance) C4'-P energy: -77.291
bonds (distance) P-C4' energy: -90.209
flat angles C4'-P-C4' energy: -98.209
flat angles P-C4'-P energy: -65.365
tors. eta vs tors. theta energy: -116.677
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1463.591265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.591265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.184746 (E_RNA)
where:
Base-Base interactions energy: -1027.364
where: short stacking energy: -440.793
Base-Backbone interact. energy: 0.265
local terms energy: -439.086115
where:
bonds (distance) C4'-P energy: -76.178
bonds (distance) P-C4' energy: -76.777
flat angles C4'-P-C4' energy: -100.629
flat angles P-C4'-P energy: -54.544
tors. eta vs tors. theta energy: -130.957
Dist. restrs. and SS energy: 2.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1397.714750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.714750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.205739 (E_RNA)
where:
Base-Base interactions energy: -960.715
where: short stacking energy: -421.500
Base-Backbone interact. energy: -0.460
local terms energy: -438.030840
where:
bonds (distance) C4'-P energy: -78.348
bonds (distance) P-C4' energy: -78.096
flat angles C4'-P-C4' energy: -95.266
flat angles P-C4'-P energy: -73.136
tors. eta vs tors. theta energy: -113.185
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -1361.972102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.972102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.528359 (E_RNA)
where:
Base-Base interactions energy: -964.382
where: short stacking energy: -414.225
Base-Backbone interact. energy: -2.466
local terms energy: -397.680056
where:
bonds (distance) C4'-P energy: -48.881
bonds (distance) P-C4' energy: -86.781
flat angles C4'-P-C4' energy: -90.446
flat angles P-C4'-P energy: -67.609
tors. eta vs tors. theta energy: -103.963
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -1353.588627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.588627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.898246 (E_RNA)
where:
Base-Base interactions energy: -974.532
where: short stacking energy: -399.070
Base-Backbone interact. energy: -3.214
local terms energy: -379.152175
where:
bonds (distance) C4'-P energy: -65.287
bonds (distance) P-C4' energy: -74.446
flat angles C4'-P-C4' energy: -92.085
flat angles P-C4'-P energy: -37.198
tors. eta vs tors. theta energy: -110.137
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -1283.514750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.514750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.850412 (E_RNA)
where:
Base-Base interactions energy: -902.648
where: short stacking energy: -367.809
Base-Backbone interact. energy: -1.040
local terms energy: -385.162017
where:
bonds (distance) C4'-P energy: -74.319
bonds (distance) P-C4' energy: -66.408
flat angles C4'-P-C4' energy: -81.460
flat angles P-C4'-P energy: -60.001
tors. eta vs tors. theta energy: -102.974
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -1216.698056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.698056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.251357 (E_RNA)
where:
Base-Base interactions energy: -865.806
where: short stacking energy: -346.246
Base-Backbone interact. energy: 7.309
local terms energy: -360.753780
where:
bonds (distance) C4'-P energy: -63.059
bonds (distance) P-C4' energy: -80.906
flat angles C4'-P-C4' energy: -85.114
flat angles P-C4'-P energy: -41.607
tors. eta vs tors. theta energy: -90.068
Dist. restrs. and SS energy: 2.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1704.635013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.635013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.227156 (E_RNA)
where:
Base-Base interactions energy: -1202.467
where: short stacking energy: -503.292
Base-Backbone interact. energy: -0.750
local terms energy: -503.010159
where:
bonds (distance) C4'-P energy: -87.160
bonds (distance) P-C4' energy: -96.591
flat angles C4'-P-C4' energy: -107.339
flat angles P-C4'-P energy: -66.947
tors. eta vs tors. theta energy: -144.973
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1634.738623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.738623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.049014 (E_RNA)
where:
Base-Base interactions energy: -1130.727
where: short stacking energy: -475.622
Base-Backbone interact. energy: -1.675
local terms energy: -503.646782
where:
bonds (distance) C4'-P energy: -90.684
bonds (distance) P-C4' energy: -97.756
flat angles C4'-P-C4' energy: -104.525
flat angles P-C4'-P energy: -73.122
tors. eta vs tors. theta energy: -137.560
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1618.376474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.376474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.114885 (E_RNA)
where:
Base-Base interactions energy: -1137.368
where: short stacking energy: -484.409
Base-Backbone interact. energy: -0.076
local terms energy: -482.671004
where:
bonds (distance) C4'-P energy: -80.653
bonds (distance) P-C4' energy: -92.483
flat angles C4'-P-C4' energy: -101.459
flat angles P-C4'-P energy: -59.304
tors. eta vs tors. theta energy: -148.772
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1508.252103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.876233 (E_RNA)
where:
Base-Base interactions energy: -1074.847
where: short stacking energy: -458.668
Base-Backbone interact. energy: -0.950
local terms energy: -434.078644
where:
bonds (distance) C4'-P energy: -72.860
bonds (distance) P-C4' energy: -82.626
flat angles C4'-P-C4' energy: -89.957
flat angles P-C4'-P energy: -60.499
tors. eta vs tors. theta energy: -128.137
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1473.646006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.646006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.543374 (E_RNA)
where:
Base-Base interactions energy: -1029.688
where: short stacking energy: -437.568
Base-Backbone interact. energy: -0.081
local terms energy: -445.773436
where:
bonds (distance) C4'-P energy: -78.438
bonds (distance) P-C4' energy: -89.590
flat angles C4'-P-C4' energy: -88.761
flat angles P-C4'-P energy: -67.498
tors. eta vs tors. theta energy: -121.486
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1456.021465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.021465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.861198 (E_RNA)
where:
Base-Base interactions energy: -1011.300
where: short stacking energy: -457.285
Base-Backbone interact. energy: -0.200
local terms energy: -446.361478
where:
bonds (distance) C4'-P energy: -72.104
bonds (distance) P-C4' energy: -81.581
flat angles C4'-P-C4' energy: -91.370
flat angles P-C4'-P energy: -64.747
tors. eta vs tors. theta energy: -136.559
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1359.668928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.668928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.932145 (E_RNA)
where:
Base-Base interactions energy: -943.926
where: short stacking energy: -405.903
Base-Backbone interact. energy: -0.402
local terms energy: -418.604076
where:
bonds (distance) C4'-P energy: -74.967
bonds (distance) P-C4' energy: -68.550
flat angles C4'-P-C4' energy: -89.253
flat angles P-C4'-P energy: -74.476
tors. eta vs tors. theta energy: -111.358
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -1373.267524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.267524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.000355 (E_RNA)
where:
Base-Base interactions energy: -986.920
where: short stacking energy: -419.294
Base-Backbone interact. energy: 3.567
local terms energy: -391.647397
where:
bonds (distance) C4'-P energy: -63.750
bonds (distance) P-C4' energy: -70.575
flat angles C4'-P-C4' energy: -94.744
flat angles P-C4'-P energy: -49.568
tors. eta vs tors. theta energy: -113.011
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -1284.967979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.937680 (E_RNA)
where:
Base-Base interactions energy: -903.414
where: short stacking energy: -370.582
Base-Backbone interact. energy: -1.134
local terms energy: -383.389517
where:
bonds (distance) C4'-P energy: -64.534
bonds (distance) P-C4' energy: -75.418
flat angles C4'-P-C4' energy: -91.044
flat angles P-C4'-P energy: -49.897
tors. eta vs tors. theta energy: -102.497
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -1239.661685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.661685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.146486 (E_RNA)
where:
Base-Base interactions energy: -891.824
where: short stacking energy: -379.824
Base-Backbone interact. energy: 3.132
local terms energy: -353.454837
where:
bonds (distance) C4'-P energy: -81.322
bonds (distance) P-C4' energy: -61.368
flat angles C4'-P-C4' energy: -74.112
flat angles P-C4'-P energy: -47.743
tors. eta vs tors. theta energy: -88.910
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1710.253334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.253334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.206012 (E_RNA)
where:
Base-Base interactions energy: -1201.773
where: short stacking energy: -512.418
Base-Backbone interact. energy: -1.784
local terms energy: -509.648763
where:
bonds (distance) C4'-P energy: -80.562
bonds (distance) P-C4' energy: -96.399
flat angles C4'-P-C4' energy: -109.115
flat angles P-C4'-P energy: -82.983
tors. eta vs tors. theta energy: -140.589
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1651.513819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.513819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.189709 (E_RNA)
where:
Base-Base interactions energy: -1136.341
where: short stacking energy: -502.839
Base-Backbone interact. energy: -0.282
local terms energy: -515.566147
where:
bonds (distance) C4'-P energy: -83.124
bonds (distance) P-C4' energy: -98.837
flat angles C4'-P-C4' energy: -104.917
flat angles P-C4'-P energy: -78.455
tors. eta vs tors. theta energy: -150.233
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1623.258670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.258670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.098058 (E_RNA)
where:
Base-Base interactions energy: -1129.467
where: short stacking energy: -501.013
Base-Backbone interact. energy: -4.131
local terms energy: -491.500785
where:
bonds (distance) C4'-P energy: -89.186
bonds (distance) P-C4' energy: -86.915
flat angles C4'-P-C4' energy: -102.394
flat angles P-C4'-P energy: -68.970
tors. eta vs tors. theta energy: -144.036
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1503.196275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.196275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.177392 (E_RNA)
where:
Base-Base interactions energy: -1062.216
where: short stacking energy: -450.711
Base-Backbone interact. energy: -2.280
local terms energy: -440.681459
where:
bonds (distance) C4'-P energy: -81.627
bonds (distance) P-C4' energy: -83.281
flat angles C4'-P-C4' energy: -96.143
flat angles P-C4'-P energy: -59.593
tors. eta vs tors. theta energy: -120.037
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1468.396301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.396301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.989917 (E_RNA)
where:
Base-Base interactions energy: -1014.599
where: short stacking energy: -439.277
Base-Backbone interact. energy: 0.612
local terms energy: -456.003557
where:
bonds (distance) C4'-P energy: -85.965
bonds (distance) P-C4' energy: -85.134
flat angles C4'-P-C4' energy: -98.125
flat angles P-C4'-P energy: -60.754
tors. eta vs tors. theta energy: -126.027
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1436.592019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.592019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.621055 (E_RNA)
where:
Base-Base interactions energy: -1016.139
where: short stacking energy: -435.454
Base-Backbone interact. energy: -1.290
local terms energy: -421.192040
where:
bonds (distance) C4'-P energy: -72.189
bonds (distance) P-C4' energy: -81.397
flat angles C4'-P-C4' energy: -84.065
flat angles P-C4'-P energy: -58.779
tors. eta vs tors. theta energy: -124.763
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -1382.700675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.700675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.488964 (E_RNA)
where:
Base-Base interactions energy: -979.602
where: short stacking energy: -415.189
Base-Backbone interact. energy: -1.241
local terms energy: -403.645980
where:
bonds (distance) C4'-P energy: -86.659
bonds (distance) P-C4' energy: -57.611
flat angles C4'-P-C4' energy: -91.141
flat angles P-C4'-P energy: -53.606
tors. eta vs tors. theta energy: -114.630
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -1353.773971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.773971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.981134 (E_RNA)
where:
Base-Base interactions energy: -963.390
where: short stacking energy: -403.586
Base-Backbone interact. energy: -1.140
local terms energy: -391.451177
where:
bonds (distance) C4'-P energy: -62.662
bonds (distance) P-C4' energy: -74.936
flat angles C4'-P-C4' energy: -87.659
flat angles P-C4'-P energy: -54.867
tors. eta vs tors. theta energy: -111.327
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -1312.964905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.964905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.350043 (E_RNA)
where:
Base-Base interactions energy: -949.325
where: short stacking energy: -414.128
Base-Backbone interact. energy: -2.411
local terms energy: -366.614299
where:
bonds (distance) C4'-P energy: -63.790
bonds (distance) P-C4' energy: -60.113
flat angles C4'-P-C4' energy: -84.951
flat angles P-C4'-P energy: -42.623
tors. eta vs tors. theta energy: -115.137
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -1194.801656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.801656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.326063 (E_RNA)
where:
Base-Base interactions energy: -824.290
where: short stacking energy: -339.919
Base-Backbone interact. energy: 1.545
local terms energy: -374.581453
where:
bonds (distance) C4'-P energy: -69.304
bonds (distance) P-C4' energy: -87.048
flat angles C4'-P-C4' energy: -77.798
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -96.716
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1709.899112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.899112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.225316 (E_RNA)
where:
Base-Base interactions energy: -1200.456
where: short stacking energy: -500.107
Base-Backbone interact. energy: -2.014
local terms energy: -508.755667
where:
bonds (distance) C4'-P energy: -89.317
bonds (distance) P-C4' energy: -101.357
flat angles C4'-P-C4' energy: -107.621
flat angles P-C4'-P energy: -70.257
tors. eta vs tors. theta energy: -140.203
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1640.535180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.535180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.521041 (E_RNA)
where:
Base-Base interactions energy: -1143.513
where: short stacking energy: -480.214
Base-Backbone interact. energy: 2.229
local terms energy: -501.236896
where:
bonds (distance) C4'-P energy: -82.024
bonds (distance) P-C4' energy: -103.196
flat angles C4'-P-C4' energy: -111.061
flat angles P-C4'-P energy: -65.321
tors. eta vs tors. theta energy: -139.635
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1605.508084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.508084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.371730 (E_RNA)
where:
Base-Base interactions energy: -1131.087
where: short stacking energy: -482.986
Base-Backbone interact. energy: -2.421
local terms energy: -473.863830
where:
bonds (distance) C4'-P energy: -83.731
bonds (distance) P-C4' energy: -85.307
flat angles C4'-P-C4' energy: -103.510
flat angles P-C4'-P energy: -58.624
tors. eta vs tors. theta energy: -142.692
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1504.964634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.964634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.805706 (E_RNA)
where:
Base-Base interactions energy: -1057.299
where: short stacking energy: -448.662
Base-Backbone interact. energy: 1.980
local terms energy: -451.485928
where:
bonds (distance) C4'-P energy: -84.692
bonds (distance) P-C4' energy: -81.329
flat angles C4'-P-C4' energy: -92.774
flat angles P-C4'-P energy: -70.482
tors. eta vs tors. theta energy: -122.209
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1455.489798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.489798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.128853 (E_RNA)
where:
Base-Base interactions energy: -1027.966
where: short stacking energy: -420.920
Base-Backbone interact. energy: 0.475
local terms energy: -429.636937
where:
bonds (distance) C4'-P energy: -77.996
bonds (distance) P-C4' energy: -87.184
flat angles C4'-P-C4' energy: -97.687
flat angles P-C4'-P energy: -52.403
tors. eta vs tors. theta energy: -114.366
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1449.058988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.058988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.267788 (E_RNA)
where:
Base-Base interactions energy: -1016.494
where: short stacking energy: -425.112
Base-Backbone interact. energy: -1.264
local terms energy: -433.509100
where:
bonds (distance) C4'-P energy: -77.488
bonds (distance) P-C4' energy: -81.240
flat angles C4'-P-C4' energy: -88.141
flat angles P-C4'-P energy: -70.878
tors. eta vs tors. theta energy: -115.763
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1385.898362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.898362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.682536 (E_RNA)
where:
Base-Base interactions energy: -967.217
where: short stacking energy: -398.921
Base-Backbone interact. energy: -1.441
local terms energy: -419.024898
where:
bonds (distance) C4'-P energy: -87.409
bonds (distance) P-C4' energy: -74.853
flat angles C4'-P-C4' energy: -82.600
flat angles P-C4'-P energy: -60.599
tors. eta vs tors. theta energy: -113.564
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1328.025254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.025254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.172164 (E_RNA)
where:
Base-Base interactions energy: -936.352
where: short stacking energy: -393.871
Base-Backbone interact. energy: -2.060
local terms energy: -393.759553
where:
bonds (distance) C4'-P energy: -59.088
bonds (distance) P-C4' energy: -87.331
flat angles C4'-P-C4' energy: -86.989
flat angles P-C4'-P energy: -50.667
tors. eta vs tors. theta energy: -109.686
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1314.865966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.865966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.158324 (E_RNA)
where:
Base-Base interactions energy: -930.684
where: short stacking energy: -375.045
Base-Backbone interact. energy: -2.237
local terms energy: -384.236630
where:
bonds (distance) C4'-P energy: -79.779
bonds (distance) P-C4' energy: -68.627
flat angles C4'-P-C4' energy: -90.053
flat angles P-C4'-P energy: -47.869
tors. eta vs tors. theta energy: -97.908
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -1217.185634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.185634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.446579 (E_RNA)
where:
Base-Base interactions energy: -852.069
where: short stacking energy: -335.582
Base-Backbone interact. energy: -2.046
local terms energy: -365.331879
where:
bonds (distance) C4'-P energy: -56.524
bonds (distance) P-C4' energy: -78.540
flat angles C4'-P-C4' energy: -86.560
flat angles P-C4'-P energy: -47.694
tors. eta vs tors. theta energy: -96.014
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1705.694040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.694040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.861899 (E_RNA)
where:
Base-Base interactions energy: -1225.935
where: short stacking energy: -508.389
Base-Backbone interact. energy: -3.431
local terms energy: -477.495880
where:
bonds (distance) C4'-P energy: -76.328
bonds (distance) P-C4' energy: -88.608
flat angles C4'-P-C4' energy: -103.470
flat angles P-C4'-P energy: -65.300
tors. eta vs tors. theta energy: -143.790
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1649.795553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.795553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.963668 (E_RNA)
where:
Base-Base interactions energy: -1163.800
where: short stacking energy: -508.554
Base-Backbone interact. energy: -1.852
local terms energy: -487.311343
where:
bonds (distance) C4'-P energy: -75.825
bonds (distance) P-C4' energy: -87.149
flat angles C4'-P-C4' energy: -101.178
flat angles P-C4'-P energy: -73.940
tors. eta vs tors. theta energy: -149.219
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1607.403334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.403334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.162024 (E_RNA)
where:
Base-Base interactions energy: -1119.763
where: short stacking energy: -485.786
Base-Backbone interact. energy: -0.716
local terms energy: -488.682724
where:
bonds (distance) C4'-P energy: -89.625
bonds (distance) P-C4' energy: -87.088
flat angles C4'-P-C4' energy: -98.012
flat angles P-C4'-P energy: -73.030
tors. eta vs tors. theta energy: -140.928
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1487.805925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.805925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.920493 (E_RNA)
where:
Base-Base interactions energy: -1047.584
where: short stacking energy: -423.436
Base-Backbone interact. energy: -2.210
local terms energy: -439.127000
where:
bonds (distance) C4'-P energy: -82.174
bonds (distance) P-C4' energy: -85.273
flat angles C4'-P-C4' energy: -106.847
flat angles P-C4'-P energy: -58.932
tors. eta vs tors. theta energy: -105.902
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1481.720416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.720416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.411878 (E_RNA)
where:
Base-Base interactions energy: -1036.535
where: short stacking energy: -413.359
Base-Backbone interact. energy: -2.436
local terms energy: -446.440191
where:
bonds (distance) C4'-P energy: -86.608
bonds (distance) P-C4' energy: -84.657
flat angles C4'-P-C4' energy: -95.828
flat angles P-C4'-P energy: -56.175
tors. eta vs tors. theta energy: -123.173
Dist. restrs. and SS energy: 3.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -1427.592155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.403030 (E_RNA)
where:
Base-Base interactions energy: -1004.352
where: short stacking energy: -428.840
Base-Backbone interact. energy: -0.536
local terms energy: -425.514333
where:
bonds (distance) C4'-P energy: -75.833
bonds (distance) P-C4' energy: -77.818
flat angles C4'-P-C4' energy: -81.362
flat angles P-C4'-P energy: -71.829
tors. eta vs tors. theta energy: -118.672
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -1382.064328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.064328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.889961 (E_RNA)
where:
Base-Base interactions energy: -988.715
where: short stacking energy: -425.895
Base-Backbone interact. energy: -0.330
local terms energy: -395.844803
where:
bonds (distance) C4'-P energy: -59.347
bonds (distance) P-C4' energy: -80.868
flat angles C4'-P-C4' energy: -85.529
flat angles P-C4'-P energy: -51.914
tors. eta vs tors. theta energy: -118.188
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -1338.174251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.174251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.383293 (E_RNA)
where:
Base-Base interactions energy: -954.942
where: short stacking energy: -414.016
Base-Backbone interact. energy: -1.385
local terms energy: -383.055699
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -67.655
flat angles C4'-P-C4' energy: -88.062
flat angles P-C4'-P energy: -52.319
tors. eta vs tors. theta energy: -107.691
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -1349.759324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.759324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.431510 (E_RNA)
where:
Base-Base interactions energy: -934.543
where: short stacking energy: -400.600
Base-Backbone interact. energy: -1.195
local terms energy: -415.694217
where:
bonds (distance) C4'-P energy: -85.749
bonds (distance) P-C4' energy: -72.522
flat angles C4'-P-C4' energy: -88.937
flat angles P-C4'-P energy: -58.051
tors. eta vs tors. theta energy: -110.435
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -1240.755771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.755771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.864405 (E_RNA)
where:
Base-Base interactions energy: -883.019
where: short stacking energy: -354.887
Base-Backbone interact. energy: 0.045
local terms energy: -361.890213
where:
bonds (distance) C4'-P energy: -82.389
bonds (distance) P-C4' energy: -74.120
flat angles C4'-P-C4' energy: -78.156
flat angles P-C4'-P energy: -44.297
tors. eta vs tors. theta energy: -82.928
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1715.671575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.671575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.671745 (E_RNA)
where:
Base-Base interactions energy: -1215.536
where: short stacking energy: -516.882
Base-Backbone interact. energy: -0.878
local terms energy: -501.258116
where:
bonds (distance) C4'-P energy: -82.697
bonds (distance) P-C4' energy: -91.210
flat angles C4'-P-C4' energy: -106.462
flat angles P-C4'-P energy: -71.587
tors. eta vs tors. theta energy: -149.302
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1639.856622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.856622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.506036 (E_RNA)
where:
Base-Base interactions energy: -1151.825
where: short stacking energy: -466.903
Base-Backbone interact. energy: -2.206
local terms energy: -488.474785
where:
bonds (distance) C4'-P energy: -83.972
bonds (distance) P-C4' energy: -96.536
flat angles C4'-P-C4' energy: -101.816
flat angles P-C4'-P energy: -70.067
tors. eta vs tors. theta energy: -136.084
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1597.536664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.536664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.662504 (E_RNA)
where:
Base-Base interactions energy: -1117.132
where: short stacking energy: -476.619
Base-Backbone interact. energy: -1.792
local terms energy: -479.738310
where:
bonds (distance) C4'-P energy: -82.578
bonds (distance) P-C4' energy: -89.708
flat angles C4'-P-C4' energy: -98.244
flat angles P-C4'-P energy: -56.979
tors. eta vs tors. theta energy: -152.228
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1471.063423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.063423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.454717 (E_RNA)
where:
Base-Base interactions energy: -1034.341
where: short stacking energy: -427.654
Base-Backbone interact. energy: -1.521
local terms energy: -438.592773
where:
bonds (distance) C4'-P energy: -90.914
bonds (distance) P-C4' energy: -77.051
flat angles C4'-P-C4' energy: -98.115
flat angles P-C4'-P energy: -65.284
tors. eta vs tors. theta energy: -107.229
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1456.768118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.768118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.982878 (E_RNA)
where:
Base-Base interactions energy: -1011.974
where: short stacking energy: -427.548
Base-Backbone interact. energy: 1.405
local terms energy: -447.414569
where:
bonds (distance) C4'-P energy: -68.687
bonds (distance) P-C4' energy: -90.592
flat angles C4'-P-C4' energy: -97.363
flat angles P-C4'-P energy: -73.740
tors. eta vs tors. theta energy: -117.033
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1425.709391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.709391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.750701 (E_RNA)
where:
Base-Base interactions energy: -1001.659
where: short stacking energy: -411.498
Base-Backbone interact. energy: 1.186
local terms energy: -428.278285
where:
bonds (distance) C4'-P energy: -68.353
bonds (distance) P-C4' energy: -86.455
flat angles C4'-P-C4' energy: -93.398
flat angles P-C4'-P energy: -62.488
tors. eta vs tors. theta energy: -117.584
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -1382.401360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.401360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.284719 (E_RNA)
where:
Base-Base interactions energy: -972.522
where: short stacking energy: -399.444
Base-Backbone interact. energy: -0.905
local terms energy: -410.858301
where:
bonds (distance) C4'-P energy: -77.904
bonds (distance) P-C4' energy: -80.858
flat angles C4'-P-C4' energy: -88.439
flat angles P-C4'-P energy: -57.103
tors. eta vs tors. theta energy: -106.554
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -1331.430322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.430322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.820921 (E_RNA)
where:
Base-Base interactions energy: -954.590
where: short stacking energy: -402.968
Base-Backbone interact. energy: 0.146
local terms energy: -378.376830
where:
bonds (distance) C4'-P energy: -68.025
bonds (distance) P-C4' energy: -65.939
flat angles C4'-P-C4' energy: -79.952
flat angles P-C4'-P energy: -53.725
tors. eta vs tors. theta energy: -110.735
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -1314.433087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.433087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.810168 (E_RNA)
where:
Base-Base interactions energy: -909.188
where: short stacking energy: -394.321
Base-Backbone interact. energy: -2.497
local terms energy: -405.125519
where:
bonds (distance) C4'-P energy: -75.868
bonds (distance) P-C4' energy: -87.734
flat angles C4'-P-C4' energy: -88.584
flat angles P-C4'-P energy: -47.894
tors. eta vs tors. theta energy: -105.046
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -1212.636638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.636638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.089277 (E_RNA)
where:
Base-Base interactions energy: -862.222
where: short stacking energy: -367.591
Base-Backbone interact. energy: -1.579
local terms energy: -361.287658
where:
bonds (distance) C4'-P energy: -57.362
bonds (distance) P-C4' energy: -80.011
flat angles C4'-P-C4' energy: -79.748
flat angles P-C4'-P energy: -48.985
tors. eta vs tors. theta energy: -95.181
Dist. restrs. and SS energy: 12.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1699.333700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.541545 (E_RNA)
where:
Base-Base interactions energy: -1188.011
where: short stacking energy: -496.157
Base-Backbone interact. energy: -1.851
local terms energy: -512.679003
where:
bonds (distance) C4'-P energy: -101.669
bonds (distance) P-C4' energy: -81.841
flat angles C4'-P-C4' energy: -112.392
flat angles P-C4'-P energy: -64.923
tors. eta vs tors. theta energy: -151.854
Dist. restrs. and SS energy: 3.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1650.685511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.685511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.890720 (E_RNA)
where:
Base-Base interactions energy: -1176.602
where: short stacking energy: -487.502
Base-Backbone interact. energy: 0.662
local terms energy: -475.950748
where:
bonds (distance) C4'-P energy: -95.571
bonds (distance) P-C4' energy: -82.549
flat angles C4'-P-C4' energy: -101.474
flat angles P-C4'-P energy: -61.922
tors. eta vs tors. theta energy: -134.434
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1564.297315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.297315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.799732 (E_RNA)
where:
Base-Base interactions energy: -1102.996
where: short stacking energy: -470.481
Base-Backbone interact. energy: -2.083
local terms energy: -461.720651
where:
bonds (distance) C4'-P energy: -84.581
bonds (distance) P-C4' energy: -76.392
flat angles C4'-P-C4' energy: -98.273
flat angles P-C4'-P energy: -62.759
tors. eta vs tors. theta energy: -139.716
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1492.038943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.038943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.554770 (E_RNA)
where:
Base-Base interactions energy: -1017.722
where: short stacking energy: -446.882
Base-Backbone interact. energy: -3.032
local terms energy: -473.801004
where:
bonds (distance) C4'-P energy: -93.048
bonds (distance) P-C4' energy: -85.839
flat angles C4'-P-C4' energy: -100.324
flat angles P-C4'-P energy: -65.981
tors. eta vs tors. theta energy: -128.609
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1477.498955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.498955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.922749 (E_RNA)
where:
Base-Base interactions energy: -1030.841
where: short stacking energy: -448.020
Base-Backbone interact. energy: -1.976
local terms energy: -446.105949
where:
bonds (distance) C4'-P energy: -86.917
bonds (distance) P-C4' energy: -84.280
flat angles C4'-P-C4' energy: -99.607
flat angles P-C4'-P energy: -54.828
tors. eta vs tors. theta energy: -120.474
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1410.655198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.655198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.459809 (E_RNA)
where:
Base-Base interactions energy: -966.841
where: short stacking energy: -402.456
Base-Backbone interact. energy: -1.513
local terms energy: -444.106002
where:
bonds (distance) C4'-P energy: -82.494
bonds (distance) P-C4' energy: -84.779
flat angles C4'-P-C4' energy: -95.229
flat angles P-C4'-P energy: -64.973
tors. eta vs tors. theta energy: -116.630
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -1366.282786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.282786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.145370 (E_RNA)
where:
Base-Base interactions energy: -936.826
where: short stacking energy: -390.855
Base-Backbone interact. energy: -1.901
local terms energy: -430.417762
where:
bonds (distance) C4'-P energy: -87.746
bonds (distance) P-C4' energy: -74.851
flat angles C4'-P-C4' energy: -96.652
flat angles P-C4'-P energy: -63.639
tors. eta vs tors. theta energy: -107.530
Dist. restrs. and SS energy: 2.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -1361.171897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.171897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.597574 (E_RNA)
where:
Base-Base interactions energy: -963.221
where: short stacking energy: -409.048
Base-Backbone interact. energy: 2.903
local terms energy: -402.279598
where:
bonds (distance) C4'-P energy: -78.607
bonds (distance) P-C4' energy: -71.560
flat angles C4'-P-C4' energy: -96.314
flat angles P-C4'-P energy: -43.696
tors. eta vs tors. theta energy: -112.103
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -1304.351432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.351432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.015413 (E_RNA)
where:
Base-Base interactions energy: -930.014
where: short stacking energy: -382.283
Base-Backbone interact. energy: 4.924
local terms energy: -382.925981
where:
bonds (distance) C4'-P energy: -76.783
bonds (distance) P-C4' energy: -77.852
flat angles C4'-P-C4' energy: -61.988
flat angles P-C4'-P energy: -56.174
tors. eta vs tors. theta energy: -110.128
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -1210.029875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.029875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.668108 (E_RNA)
where:
Base-Base interactions energy: -820.707
where: short stacking energy: -346.456
Base-Backbone interact. energy: -2.784
local terms energy: -397.177265
where:
bonds (distance) C4'-P energy: -77.122
bonds (distance) P-C4' energy: -87.213
flat angles C4'-P-C4' energy: -88.315
flat angles P-C4'-P energy: -48.935
tors. eta vs tors. theta energy: -95.592
Dist. restrs. and SS energy: 10.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1721.947991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.254089 (E_RNA)
where:
Base-Base interactions energy: -1224.671
where: short stacking energy: -511.669
Base-Backbone interact. energy: -1.582
local terms energy: -497.000435
where:
bonds (distance) C4'-P energy: -84.982
bonds (distance) P-C4' energy: -84.260
flat angles C4'-P-C4' energy: -109.804
flat angles P-C4'-P energy: -75.528
tors. eta vs tors. theta energy: -142.426
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1651.653467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.653467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.434209 (E_RNA)
where:
Base-Base interactions energy: -1159.208
where: short stacking energy: -496.754
Base-Backbone interact. energy: -1.665
local terms energy: -493.562037
where:
bonds (distance) C4'-P energy: -81.222
bonds (distance) P-C4' energy: -84.313
flat angles C4'-P-C4' energy: -105.203
flat angles P-C4'-P energy: -77.066
tors. eta vs tors. theta energy: -145.758
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1600.685689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.685689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.779786 (E_RNA)
where:
Base-Base interactions energy: -1116.896
where: short stacking energy: -497.152
Base-Backbone interact. energy: -1.980
local terms energy: -483.904138
where:
bonds (distance) C4'-P energy: -88.140
bonds (distance) P-C4' energy: -86.412
flat angles C4'-P-C4' energy: -97.049
flat angles P-C4'-P energy: -67.466
tors. eta vs tors. theta energy: -144.836
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1490.588132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.588132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.826895 (E_RNA)
where:
Base-Base interactions energy: -1049.689
where: short stacking energy: -456.024
Base-Backbone interact. energy: 0.184
local terms energy: -443.321526
where:
bonds (distance) C4'-P energy: -83.225
bonds (distance) P-C4' energy: -73.040
flat angles C4'-P-C4' energy: -94.949
flat angles P-C4'-P energy: -72.407
tors. eta vs tors. theta energy: -119.700
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1501.909731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.909731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.595410 (E_RNA)
where:
Base-Base interactions energy: -1040.534
where: short stacking energy: -463.247
Base-Backbone interact. energy: -1.589
local terms energy: -462.472043
where:
bonds (distance) C4'-P energy: -82.823
bonds (distance) P-C4' energy: -98.020
flat angles C4'-P-C4' energy: -98.555
flat angles P-C4'-P energy: -59.318
tors. eta vs tors. theta energy: -123.756
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1405.995574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.995574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.989434 (E_RNA)
where:
Base-Base interactions energy: -985.684
where: short stacking energy: -413.597
Base-Backbone interact. energy: -1.817
local terms energy: -422.488420
where:
bonds (distance) C4'-P energy: -57.413
bonds (distance) P-C4' energy: -88.472
flat angles C4'-P-C4' energy: -105.920
flat angles P-C4'-P energy: -49.170
tors. eta vs tors. theta energy: -121.513
Dist. restrs. and SS energy: 3.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -1397.375360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.375360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.983222 (E_RNA)
where:
Base-Base interactions energy: -976.766
where: short stacking energy: -430.198
Base-Backbone interact. energy: -1.523
local terms energy: -420.693690
where:
bonds (distance) C4'-P energy: -78.342
bonds (distance) P-C4' energy: -74.265
flat angles C4'-P-C4' energy: -82.096
flat angles P-C4'-P energy: -61.313
tors. eta vs tors. theta energy: -124.678
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -1337.059195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.059195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.554456 (E_RNA)
where:
Base-Base interactions energy: -938.542
where: short stacking energy: -371.822
Base-Backbone interact. energy: -1.345
local terms energy: -399.667485
where:
bonds (distance) C4'-P energy: -91.135
bonds (distance) P-C4' energy: -82.624
flat angles C4'-P-C4' energy: -81.449
flat angles P-C4'-P energy: -48.480
tors. eta vs tors. theta energy: -95.980
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -1321.758922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.758922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.303143 (E_RNA)
where:
Base-Base interactions energy: -961.064
where: short stacking energy: -393.617
Base-Backbone interact. energy: 0.130
local terms energy: -363.368277
where:
bonds (distance) C4'-P energy: -58.108
bonds (distance) P-C4' energy: -65.420
flat angles C4'-P-C4' energy: -79.862
flat angles P-C4'-P energy: -50.744
tors. eta vs tors. theta energy: -109.235
Dist. restrs. and SS energy: 2.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -1205.700323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.700323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.322103 (E_RNA)
where:
Base-Base interactions energy: -836.787
where: short stacking energy: -344.704
Base-Backbone interact. energy: -2.537
local terms energy: -372.998739
where:
bonds (distance) C4'-P energy: -82.421
bonds (distance) P-C4' energy: -74.666
flat angles C4'-P-C4' energy: -78.832
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -88.441
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1709.704463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.704463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.073007 (E_RNA)
where:
Base-Base interactions energy: -1195.151
where: short stacking energy: -498.384
Base-Backbone interact. energy: 0.952
local terms energy: -517.874738
where:
bonds (distance) C4'-P energy: -97.955
bonds (distance) P-C4' energy: -92.002
flat angles C4'-P-C4' energy: -110.216
flat angles P-C4'-P energy: -73.652
tors. eta vs tors. theta energy: -144.050
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1656.958009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.958009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.354363 (E_RNA)
where:
Base-Base interactions energy: -1171.691
where: short stacking energy: -500.319
Base-Backbone interact. energy: -1.722
local terms energy: -484.940770
where:
bonds (distance) C4'-P energy: -74.742
bonds (distance) P-C4' energy: -91.136
flat angles C4'-P-C4' energy: -108.451
flat angles P-C4'-P energy: -67.742
tors. eta vs tors. theta energy: -142.869
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1601.479266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.479266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.848079 (E_RNA)
where:
Base-Base interactions energy: -1125.977
where: short stacking energy: -480.657
Base-Backbone interact. energy: 3.129
local terms energy: -480.999466
where:
bonds (distance) C4'-P energy: -84.079
bonds (distance) P-C4' energy: -95.880
flat angles C4'-P-C4' energy: -92.775
flat angles P-C4'-P energy: -65.083
tors. eta vs tors. theta energy: -143.182
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1509.986063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.986063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.090552 (E_RNA)
where:
Base-Base interactions energy: -1041.911
where: short stacking energy: -441.440
Base-Backbone interact. energy: -2.019
local terms energy: -468.160146
where:
bonds (distance) C4'-P energy: -82.861
bonds (distance) P-C4' energy: -94.615
flat angles C4'-P-C4' energy: -104.197
flat angles P-C4'-P energy: -66.072
tors. eta vs tors. theta energy: -120.415
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1445.542223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.542223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.633323 (E_RNA)
where:
Base-Base interactions energy: -1022.658
where: short stacking energy: -425.691
Base-Backbone interact. energy: 0.202
local terms energy: -425.177064
where:
bonds (distance) C4'-P energy: -89.761
bonds (distance) P-C4' energy: -63.039
flat angles C4'-P-C4' energy: -101.504
flat angles P-C4'-P energy: -58.740
tors. eta vs tors. theta energy: -112.133
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1453.239415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.239415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.487130 (E_RNA)
where:
Base-Base interactions energy: -1007.255
where: short stacking energy: -403.005
Base-Backbone interact. energy: -2.374
local terms energy: -445.857661
where:
bonds (distance) C4'-P energy: -92.943
bonds (distance) P-C4' energy: -90.506
flat angles C4'-P-C4' energy: -93.420
flat angles P-C4'-P energy: -61.791
tors. eta vs tors. theta energy: -107.197
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1416.984502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.984502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.204571 (E_RNA)
where:
Base-Base interactions energy: -990.167
where: short stacking energy: -409.788
Base-Backbone interact. energy: -0.742
local terms energy: -429.295039
where:
bonds (distance) C4'-P energy: -68.110
bonds (distance) P-C4' energy: -74.824
flat angles C4'-P-C4' energy: -101.411
flat angles P-C4'-P energy: -62.980
tors. eta vs tors. theta energy: -121.970
Dist. restrs. and SS energy: 3.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -1328.883166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.735866 (E_RNA)
where:
Base-Base interactions energy: -921.307
where: short stacking energy: -406.559
Base-Backbone interact. energy: -2.166
local terms energy: -409.263243
where:
bonds (distance) C4'-P energy: -63.216
bonds (distance) P-C4' energy: -74.290
flat angles C4'-P-C4' energy: -90.823
flat angles P-C4'-P energy: -66.219
tors. eta vs tors. theta energy: -114.716
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -1228.658768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.658768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.756638 (E_RNA)
where:
Base-Base interactions energy: -840.706
where: short stacking energy: -336.305
Base-Backbone interact. energy: 0.476
local terms energy: -390.526129
where:
bonds (distance) C4'-P energy: -83.827
bonds (distance) P-C4' energy: -80.039
flat angles C4'-P-C4' energy: -86.116
flat angles P-C4'-P energy: -57.628
tors. eta vs tors. theta energy: -82.917
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -1250.245526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.245526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.182994 (E_RNA)
where:
Base-Base interactions energy: -888.892
where: short stacking energy: -363.417
Base-Backbone interact. energy: 0.130
local terms energy: -364.420407
where:
bonds (distance) C4'-P energy: -62.568
bonds (distance) P-C4' energy: -71.103
flat angles C4'-P-C4' energy: -81.642
flat angles P-C4'-P energy: -52.603
tors. eta vs tors. theta energy: -96.505
Dist. restrs. and SS energy: 2.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1702.238164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.169765 (E_RNA)
where:
Base-Base interactions energy: -1204.603
where: short stacking energy: -511.868
Base-Backbone interact. energy: -1.387
local terms energy: -498.179673
where:
bonds (distance) C4'-P energy: -88.345
bonds (distance) P-C4' energy: -96.252
flat angles C4'-P-C4' energy: -104.871
flat angles P-C4'-P energy: -69.198
tors. eta vs tors. theta energy: -139.514
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1653.865941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.865941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.509465 (E_RNA)
where:
Base-Base interactions energy: -1143.468
where: short stacking energy: -488.372
Base-Backbone interact. energy: 0.065
local terms energy: -511.106382
where:
bonds (distance) C4'-P energy: -88.220
bonds (distance) P-C4' energy: -92.140
flat angles C4'-P-C4' energy: -111.446
flat angles P-C4'-P energy: -74.169
tors. eta vs tors. theta energy: -145.131
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1602.830712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.830712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.570451 (E_RNA)
where:
Base-Base interactions energy: -1115.710
where: short stacking energy: -471.961
Base-Backbone interact. energy: -1.059
local terms energy: -487.801563
where:
bonds (distance) C4'-P energy: -100.284
bonds (distance) P-C4' energy: -85.258
flat angles C4'-P-C4' energy: -102.596
flat angles P-C4'-P energy: -67.733
tors. eta vs tors. theta energy: -131.931
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1504.062086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.062086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.712883 (E_RNA)
where:
Base-Base interactions energy: -1044.358
where: short stacking energy: -431.793
Base-Backbone interact. energy: -2.099
local terms energy: -460.256028
where:
bonds (distance) C4'-P energy: -84.189
bonds (distance) P-C4' energy: -84.766
flat angles C4'-P-C4' energy: -99.326
flat angles P-C4'-P energy: -69.747
tors. eta vs tors. theta energy: -122.229
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1475.455089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.455089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.637651 (E_RNA)
where:
Base-Base interactions energy: -1021.580
where: short stacking energy: -437.764
Base-Backbone interact. energy: -2.492
local terms energy: -453.565883
where:
bonds (distance) C4'-P energy: -77.398
bonds (distance) P-C4' energy: -89.790
flat angles C4'-P-C4' energy: -100.436
flat angles P-C4'-P energy: -63.644
tors. eta vs tors. theta energy: -122.299
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -1438.702472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.702472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.361995 (E_RNA)
where:
Base-Base interactions energy: -1003.460
where: short stacking energy: -441.504
Base-Backbone interact. energy: -1.851
local terms energy: -435.050942
where:
bonds (distance) C4'-P energy: -87.785
bonds (distance) P-C4' energy: -77.008
flat angles C4'-P-C4' energy: -90.988
flat angles P-C4'-P energy: -49.733
tors. eta vs tors. theta energy: -129.537
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -1425.454133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.977830 (E_RNA)
where:
Base-Base interactions energy: -996.565
where: short stacking energy: -413.600
Base-Backbone interact. energy: 0.809
local terms energy: -431.222272
where:
bonds (distance) C4'-P energy: -75.872
bonds (distance) P-C4' energy: -78.675
flat angles C4'-P-C4' energy: -99.728
flat angles P-C4'-P energy: -59.377
tors. eta vs tors. theta energy: -117.571
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -1360.007244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.007244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.746956 (E_RNA)
where:
Base-Base interactions energy: -956.279
where: short stacking energy: -416.115
Base-Backbone interact. energy: 3.530
local terms energy: -409.997992
where:
bonds (distance) C4'-P energy: -65.058
bonds (distance) P-C4' energy: -68.935
flat angles C4'-P-C4' energy: -87.640
flat angles P-C4'-P energy: -68.404
tors. eta vs tors. theta energy: -119.961
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -1275.104482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.104482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.660491 (E_RNA)
where:
Base-Base interactions energy: -914.550
where: short stacking energy: -356.821
Base-Backbone interact. energy: -0.395
local terms energy: -361.715177
where:
bonds (distance) C4'-P energy: -76.526
bonds (distance) P-C4' energy: -76.832
flat angles C4'-P-C4' energy: -67.914
flat angles P-C4'-P energy: -43.370
tors. eta vs tors. theta energy: -97.073
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -1278.741824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.741824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.216145 (E_RNA)
where:
Base-Base interactions energy: -901.975
where: short stacking energy: -375.523
Base-Backbone interact. energy: 3.311
local terms energy: -382.551916
where:
bonds (distance) C4'-P energy: -66.361
bonds (distance) P-C4' energy: -69.851
flat angles C4'-P-C4' energy: -86.162
flat angles P-C4'-P energy: -48.146
tors. eta vs tors. theta energy: -112.031
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1721.143687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.143687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.125352 (E_RNA)
where:
Base-Base interactions energy: -1220.128
where: short stacking energy: -500.652
Base-Backbone interact. energy: -0.273
local terms energy: -501.723599
where:
bonds (distance) C4'-P energy: -92.984
bonds (distance) P-C4' energy: -93.071
flat angles C4'-P-C4' energy: -103.932
flat angles P-C4'-P energy: -68.721
tors. eta vs tors. theta energy: -143.015
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1640.647480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.647480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.110099 (E_RNA)
where:
Base-Base interactions energy: -1146.243
where: short stacking energy: -487.347
Base-Backbone interact. energy: -1.547
local terms energy: -494.320265
where:
bonds (distance) C4'-P energy: -93.644
bonds (distance) P-C4' energy: -88.971
flat angles C4'-P-C4' energy: -107.111
flat angles P-C4'-P energy: -61.521
tors. eta vs tors. theta energy: -143.074
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1546.409808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.409808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.712841 (E_RNA)
where:
Base-Base interactions energy: -1092.679
where: short stacking energy: -445.206
Base-Backbone interact. energy: -2.780
local terms energy: -453.253672
where:
bonds (distance) C4'-P energy: -79.524
bonds (distance) P-C4' energy: -85.523
flat angles C4'-P-C4' energy: -97.853
flat angles P-C4'-P energy: -67.396
tors. eta vs tors. theta energy: -122.957
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1582.731321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.731321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.741031 (E_RNA)
where:
Base-Base interactions energy: -1112.352
where: short stacking energy: -477.021
Base-Backbone interact. energy: -1.565
local terms energy: -470.824105
where:
bonds (distance) C4'-P energy: -75.854
bonds (distance) P-C4' energy: -84.096
flat angles C4'-P-C4' energy: -101.256
flat angles P-C4'-P energy: -66.865
tors. eta vs tors. theta energy: -142.753
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1442.229363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.229363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.481468 (E_RNA)
where:
Base-Base interactions energy: -1011.395
where: short stacking energy: -451.289
Base-Backbone interact. energy: -1.872
local terms energy: -432.214557
where:
bonds (distance) C4'-P energy: -80.733
bonds (distance) P-C4' energy: -79.225
flat angles C4'-P-C4' energy: -92.440
flat angles P-C4'-P energy: -58.216
tors. eta vs tors. theta energy: -121.601
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -1465.084439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.084439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.847984 (E_RNA)
where:
Base-Base interactions energy: -1007.172
where: short stacking energy: -444.524
Base-Backbone interact. energy: -1.484
local terms energy: -459.192021
where:
bonds (distance) C4'-P energy: -84.321
bonds (distance) P-C4' energy: -87.613
flat angles C4'-P-C4' energy: -99.094
flat angles P-C4'-P energy: -52.366
tors. eta vs tors. theta energy: -135.799
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -1375.477112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.477112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.897931 (E_RNA)
where:
Base-Base interactions energy: -980.842
where: short stacking energy: -396.509
Base-Backbone interact. energy: -2.648
local terms energy: -395.408023
where:
bonds (distance) C4'-P energy: -67.723
bonds (distance) P-C4' energy: -64.001
flat angles C4'-P-C4' energy: -90.049
flat angles P-C4'-P energy: -51.206
tors. eta vs tors. theta energy: -122.429
Dist. restrs. and SS energy: 3.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1305.483716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.483716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.174155 (E_RNA)
where:
Base-Base interactions energy: -934.661
where: short stacking energy: -380.615
Base-Backbone interact. energy: -2.128
local terms energy: -371.385173
where:
bonds (distance) C4'-P energy: -59.124
bonds (distance) P-C4' energy: -76.427
flat angles C4'-P-C4' energy: -87.168
flat angles P-C4'-P energy: -47.133
tors. eta vs tors. theta energy: -101.534
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -1271.322180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.322180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.200315 (E_RNA)
where:
Base-Base interactions energy: -886.772
where: short stacking energy: -372.030
Base-Backbone interact. energy: -0.665
local terms energy: -386.762663
where:
bonds (distance) C4'-P energy: -77.423
bonds (distance) P-C4' energy: -66.055
flat angles C4'-P-C4' energy: -94.391
flat angles P-C4'-P energy: -47.427
tors. eta vs tors. theta energy: -101.467
Dist. restrs. and SS energy: 2.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -1202.435632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.435632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.491700 (E_RNA)
where:
Base-Base interactions energy: -830.087
where: short stacking energy: -348.641
Base-Backbone interact. energy: -2.845
local terms energy: -373.560073
where:
bonds (distance) C4'-P energy: -70.332
bonds (distance) P-C4' energy: -74.252
flat angles C4'-P-C4' energy: -92.641
flat angles P-C4'-P energy: -54.215
tors. eta vs tors. theta energy: -82.121
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1722.617555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.617555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1724.767248 (E_RNA)
where:
Base-Base interactions energy: -1214.511
where: short stacking energy: -521.684
Base-Backbone interact. energy: 0.002
local terms energy: -510.258669
where:
bonds (distance) C4'-P energy: -84.908
bonds (distance) P-C4' energy: -104.603
flat angles C4'-P-C4' energy: -100.472
flat angles P-C4'-P energy: -71.086
tors. eta vs tors. theta energy: -149.190
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1673.648547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.648547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.549726 (E_RNA)
where:
Base-Base interactions energy: -1177.544
where: short stacking energy: -487.854
Base-Backbone interact. energy: -2.087
local terms energy: -495.919095
where:
bonds (distance) C4'-P energy: -83.356
bonds (distance) P-C4' energy: -101.241
flat angles C4'-P-C4' energy: -99.159
flat angles P-C4'-P energy: -64.444
tors. eta vs tors. theta energy: -147.719
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1537.843839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.843839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.664108 (E_RNA)
where:
Base-Base interactions energy: -1066.065
where: short stacking energy: -452.347
Base-Backbone interact. energy: -1.502
local terms energy: -473.096358
where:
bonds (distance) C4'-P energy: -81.769
bonds (distance) P-C4' energy: -94.512
flat angles C4'-P-C4' energy: -98.148
flat angles P-C4'-P energy: -67.468
tors. eta vs tors. theta energy: -131.200
Dist. restrs. and SS energy: 2.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1553.567416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.567416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.878479 (E_RNA)
where:
Base-Base interactions energy: -1093.937
where: short stacking energy: -464.389
Base-Backbone interact. energy: -1.198
local terms energy: -459.743291
where:
bonds (distance) C4'-P energy: -73.811
bonds (distance) P-C4' energy: -84.273
flat angles C4'-P-C4' energy: -98.472
flat angles P-C4'-P energy: -68.134
tors. eta vs tors. theta energy: -135.053
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1480.763101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.763101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.344488 (E_RNA)
where:
Base-Base interactions energy: -1058.841
where: short stacking energy: -451.654
Base-Backbone interact. energy: -0.327
local terms energy: -424.176629
where:
bonds (distance) C4'-P energy: -69.235
bonds (distance) P-C4' energy: -79.870
flat angles C4'-P-C4' energy: -103.506
flat angles P-C4'-P energy: -53.977
tors. eta vs tors. theta energy: -117.588
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1444.564734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.564734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.348928 (E_RNA)
where:
Base-Base interactions energy: -1019.789
where: short stacking energy: -434.926
Base-Backbone interact. energy: -1.767
local terms energy: -424.793010
where:
bonds (distance) C4'-P energy: -78.637
bonds (distance) P-C4' energy: -78.168
flat angles C4'-P-C4' energy: -101.640
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -120.383
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -1398.605749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.605749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.211612 (E_RNA)
where:
Base-Base interactions energy: -969.453
where: short stacking energy: -409.620
Base-Backbone interact. energy: 1.479
local terms energy: -434.237645
where:
bonds (distance) C4'-P energy: -79.975
bonds (distance) P-C4' energy: -77.638
flat angles C4'-P-C4' energy: -96.151
flat angles P-C4'-P energy: -64.663
tors. eta vs tors. theta energy: -115.811
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -1314.366198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.366198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.911887 (E_RNA)
where:
Base-Base interactions energy: -931.322
where: short stacking energy: -405.898
Base-Backbone interact. energy: -1.232
local terms energy: -383.357406
where:
bonds (distance) C4'-P energy: -62.892
bonds (distance) P-C4' energy: -69.147
flat angles C4'-P-C4' energy: -89.876
flat angles P-C4'-P energy: -43.216
tors. eta vs tors. theta energy: -118.226
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -1264.367037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.367037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.945988 (E_RNA)
where:
Base-Base interactions energy: -891.984
where: short stacking energy: -378.819
Base-Backbone interact. energy: -0.489
local terms energy: -373.472646
where:
bonds (distance) C4'-P energy: -59.393
bonds (distance) P-C4' energy: -69.359
flat angles C4'-P-C4' energy: -89.067
flat angles P-C4'-P energy: -57.318
tors. eta vs tors. theta energy: -98.336
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -1265.867097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.867097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.617673 (E_RNA)
where:
Base-Base interactions energy: -906.292
where: short stacking energy: -377.365
Base-Backbone interact. energy: -0.902
local terms energy: -360.423319
where:
bonds (distance) C4'-P energy: -77.431
bonds (distance) P-C4' energy: -67.385
flat angles C4'-P-C4' energy: -58.184
flat angles P-C4'-P energy: -46.204
tors. eta vs tors. theta energy: -111.219
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1710.544223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.544223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.727630 (E_RNA)
where:
Base-Base interactions energy: -1225.571
where: short stacking energy: -527.471
Base-Backbone interact. energy: -1.704
local terms energy: -485.452152
where:
bonds (distance) C4'-P energy: -77.510
bonds (distance) P-C4' energy: -80.480
flat angles C4'-P-C4' energy: -107.497
flat angles P-C4'-P energy: -69.514
tors. eta vs tors. theta energy: -150.450
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1659.406538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.843648 (E_RNA)
where:
Base-Base interactions energy: -1161.466
where: short stacking energy: -485.585
Base-Backbone interact. energy: -2.713
local terms energy: -499.664846
where:
bonds (distance) C4'-P energy: -89.049
bonds (distance) P-C4' energy: -89.936
flat angles C4'-P-C4' energy: -108.022
flat angles P-C4'-P energy: -73.131
tors. eta vs tors. theta energy: -139.527
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1553.826576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.826576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.674636 (E_RNA)
where:
Base-Base interactions energy: -1102.244
where: short stacking energy: -484.225
Base-Backbone interact. energy: -0.936
local terms energy: -452.494285
where:
bonds (distance) C4'-P energy: -77.600
bonds (distance) P-C4' energy: -83.277
flat angles C4'-P-C4' energy: -100.362
flat angles P-C4'-P energy: -57.398
tors. eta vs tors. theta energy: -133.856
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1570.175788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.854374 (E_RNA)
where:
Base-Base interactions energy: -1080.872
where: short stacking energy: -453.126
Base-Backbone interact. energy: -2.100
local terms energy: -489.882115
where:
bonds (distance) C4'-P energy: -85.659
bonds (distance) P-C4' energy: -89.190
flat angles C4'-P-C4' energy: -101.497
flat angles P-C4'-P energy: -73.184
tors. eta vs tors. theta energy: -140.352
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1473.334982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.329365 (E_RNA)
where:
Base-Base interactions energy: -1033.544
where: short stacking energy: -459.134
Base-Backbone interact. energy: -0.751
local terms energy: -441.034731
where:
bonds (distance) C4'-P energy: -73.208
bonds (distance) P-C4' energy: -80.433
flat angles C4'-P-C4' energy: -89.004
flat angles P-C4'-P energy: -63.228
tors. eta vs tors. theta energy: -135.162
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -1386.242588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.242588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.133244 (E_RNA)
where:
Base-Base interactions energy: -977.961
where: short stacking energy: -402.398
Base-Backbone interact. energy: -0.640
local terms energy: -409.532200
where:
bonds (distance) C4'-P energy: -85.121
bonds (distance) P-C4' energy: -82.554
flat angles C4'-P-C4' energy: -67.539
flat angles P-C4'-P energy: -72.715
tors. eta vs tors. theta energy: -101.602
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -1363.419014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.419014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.154444 (E_RNA)
where:
Base-Base interactions energy: -942.328
where: short stacking energy: -403.789
Base-Backbone interact. energy: -1.905
local terms energy: -422.921721
where:
bonds (distance) C4'-P energy: -79.912
bonds (distance) P-C4' energy: -92.787
flat angles C4'-P-C4' energy: -89.407
flat angles P-C4'-P energy: -56.305
tors. eta vs tors. theta energy: -104.511
Dist. restrs. and SS energy: 3.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1379.449765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.449765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.570352 (E_RNA)
where:
Base-Base interactions energy: -961.716
where: short stacking energy: -406.424
Base-Backbone interact. energy: -1.803
local terms energy: -418.050999
where:
bonds (distance) C4'-P energy: -63.817
bonds (distance) P-C4' energy: -77.869
flat angles C4'-P-C4' energy: -92.430
flat angles P-C4'-P energy: -60.675
tors. eta vs tors. theta energy: -123.260
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -1291.763307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.763307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.312688 (E_RNA)
where:
Base-Base interactions energy: -906.424
where: short stacking energy: -365.250
Base-Backbone interact. energy: -1.555
local terms energy: -385.334315
where:
bonds (distance) C4'-P energy: -70.308
bonds (distance) P-C4' energy: -74.085
flat angles C4'-P-C4' energy: -86.459
flat angles P-C4'-P energy: -52.012
tors. eta vs tors. theta energy: -102.469
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -1236.875443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.875443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.185886 (E_RNA)
where:
Base-Base interactions energy: -875.149
where: short stacking energy: -360.568
Base-Backbone interact. energy: -1.302
local terms energy: -363.734783
where:
bonds (distance) C4'-P energy: -69.466
bonds (distance) P-C4' energy: -81.045
flat angles C4'-P-C4' energy: -72.120
flat angles P-C4'-P energy: -51.092
tors. eta vs tors. theta energy: -90.010
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1719.012337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.012337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.875649 (E_RNA)
where:
Base-Base interactions energy: -1206.743
where: short stacking energy: -512.763
Base-Backbone interact. energy: 0.683
local terms energy: -513.816425
where:
bonds (distance) C4'-P energy: -92.828
bonds (distance) P-C4' energy: -104.926
flat angles C4'-P-C4' energy: -104.105
flat angles P-C4'-P energy: -65.098
tors. eta vs tors. theta energy: -146.859
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1660.554797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.554797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.431655 (E_RNA)
where:
Base-Base interactions energy: -1158.488
where: short stacking energy: -493.242
Base-Backbone interact. energy: -1.176
local terms energy: -501.768074
where:
bonds (distance) C4'-P energy: -98.499
bonds (distance) P-C4' energy: -94.209
flat angles C4'-P-C4' energy: -105.233
flat angles P-C4'-P energy: -65.657
tors. eta vs tors. theta energy: -138.169
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1576.219418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.342037 (E_RNA)
where:
Base-Base interactions energy: -1094.114
where: short stacking energy: -474.275
Base-Backbone interact. energy: -4.316
local terms energy: -478.912652
where:
bonds (distance) C4'-P energy: -84.445
bonds (distance) P-C4' energy: -89.035
flat angles C4'-P-C4' energy: -103.095
flat angles P-C4'-P energy: -66.299
tors. eta vs tors. theta energy: -136.039
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1568.641880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.641880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.468372 (E_RNA)
where:
Base-Base interactions energy: -1113.554
where: short stacking energy: -453.894
Base-Backbone interact. energy: -0.771
local terms energy: -457.144253
where:
bonds (distance) C4'-P energy: -86.334
bonds (distance) P-C4' energy: -90.732
flat angles C4'-P-C4' energy: -89.588
flat angles P-C4'-P energy: -62.356
tors. eta vs tors. theta energy: -128.134
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1485.814985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.554108 (E_RNA)
where:
Base-Base interactions energy: -1018.421
where: short stacking energy: -435.670
Base-Backbone interact. energy: -2.393
local terms energy: -467.740187
where:
bonds (distance) C4'-P energy: -78.506
bonds (distance) P-C4' energy: -95.178
flat angles C4'-P-C4' energy: -98.534
flat angles P-C4'-P energy: -67.779
tors. eta vs tors. theta energy: -127.743
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1364.935977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.935977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.087571 (E_RNA)
where:
Base-Base interactions energy: -941.852
where: short stacking energy: -399.045
Base-Backbone interact. energy: 3.696
local terms energy: -430.931988
where:
bonds (distance) C4'-P energy: -76.502
bonds (distance) P-C4' energy: -85.716
flat angles C4'-P-C4' energy: -98.847
flat angles P-C4'-P energy: -60.978
tors. eta vs tors. theta energy: -108.889
Dist. restrs. and SS energy: 4.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -1377.683384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.683384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.573501 (E_RNA)
where:
Base-Base interactions energy: -964.192
where: short stacking energy: -401.863
Base-Backbone interact. energy: -1.120
local terms energy: -415.261474
where:
bonds (distance) C4'-P energy: -76.247
bonds (distance) P-C4' energy: -79.602
flat angles C4'-P-C4' energy: -91.195
flat angles P-C4'-P energy: -56.638
tors. eta vs tors. theta energy: -111.578
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -1342.362388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.362388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.633978 (E_RNA)
where:
Base-Base interactions energy: -965.903
where: short stacking energy: -403.274
Base-Backbone interact. energy: 1.440
local terms energy: -380.171399
where:
bonds (distance) C4'-P energy: -72.103
bonds (distance) P-C4' energy: -66.377
flat angles C4'-P-C4' energy: -89.728
flat angles P-C4'-P energy: -38.526
tors. eta vs tors. theta energy: -113.438
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -1295.484456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.484456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.190481 (E_RNA)
where:
Base-Base interactions energy: -900.228
where: short stacking energy: -377.614
Base-Backbone interact. energy: 1.525
local terms energy: -398.487658
where:
bonds (distance) C4'-P energy: -78.727
bonds (distance) P-C4' energy: -77.532
flat angles C4'-P-C4' energy: -88.275
flat angles P-C4'-P energy: -53.453
tors. eta vs tors. theta energy: -100.500
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -1224.188880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.188880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.764809 (E_RNA)
where:
Base-Base interactions energy: -893.173
where: short stacking energy: -349.451
Base-Backbone interact. energy: 5.150
local terms energy: -341.741315
where:
bonds (distance) C4'-P energy: -67.432
bonds (distance) P-C4' energy: -62.900
flat angles C4'-P-C4' energy: -80.470
flat angles P-C4'-P energy: -40.263
tors. eta vs tors. theta energy: -90.676
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1692.020147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.020147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.262985 (E_RNA)
where:
Base-Base interactions energy: -1189.151
where: short stacking energy: -499.515
Base-Backbone interact. energy: -3.082
local terms energy: -502.029490
where:
bonds (distance) C4'-P energy: -98.179
bonds (distance) P-C4' energy: -93.996
flat angles C4'-P-C4' energy: -100.572
flat angles P-C4'-P energy: -64.820
tors. eta vs tors. theta energy: -144.463
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1670.048241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.048241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.468360 (E_RNA)
where:
Base-Base interactions energy: -1179.206
where: short stacking energy: -503.457
Base-Backbone interact. energy: -2.242
local terms energy: -491.019946
where:
bonds (distance) C4'-P energy: -93.246
bonds (distance) P-C4' energy: -80.659
flat angles C4'-P-C4' energy: -99.109
flat angles P-C4'-P energy: -74.670
tors. eta vs tors. theta energy: -143.337
Dist. restrs. and SS energy: 2.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1593.599913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.599913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.769647 (E_RNA)
where:
Base-Base interactions energy: -1115.897
where: short stacking energy: -476.235
Base-Backbone interact. energy: -0.002
local terms energy: -478.870460
where:
bonds (distance) C4'-P energy: -81.693
bonds (distance) P-C4' energy: -97.999
flat angles C4'-P-C4' energy: -93.702
flat angles P-C4'-P energy: -70.410
tors. eta vs tors. theta energy: -135.066
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1508.230437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.656214 (E_RNA)
where:
Base-Base interactions energy: -1043.771
where: short stacking energy: -451.666
Base-Backbone interact. energy: -1.192
local terms energy: -464.694018
where:
bonds (distance) C4'-P energy: -89.349
bonds (distance) P-C4' energy: -81.176
flat angles C4'-P-C4' energy: -108.962
flat angles P-C4'-P energy: -60.060
tors. eta vs tors. theta energy: -125.147
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1461.781050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.781050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.932660 (E_RNA)
where:
Base-Base interactions energy: -1020.907
where: short stacking energy: -438.835
Base-Backbone interact. energy: 1.317
local terms energy: -443.342883
where:
bonds (distance) C4'-P energy: -84.500
bonds (distance) P-C4' energy: -89.928
flat angles C4'-P-C4' energy: -86.275
flat angles P-C4'-P energy: -66.198
tors. eta vs tors. theta energy: -116.443
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1412.067656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.067656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.963192 (E_RNA)
where:
Base-Base interactions energy: -996.799
where: short stacking energy: -430.776
Base-Backbone interact. energy: 2.094
local terms energy: -419.258799
where:
bonds (distance) C4'-P energy: -77.260
bonds (distance) P-C4' energy: -69.554
flat angles C4'-P-C4' energy: -96.599
flat angles P-C4'-P energy: -59.478
tors. eta vs tors. theta energy: -116.368
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1377.307046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.307046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.511336 (E_RNA)
where:
Base-Base interactions energy: -943.408
where: short stacking energy: -403.357
Base-Backbone interact. energy: -1.916
local terms energy: -435.187303
where:
bonds (distance) C4'-P energy: -96.014
bonds (distance) P-C4' energy: -78.395
flat angles C4'-P-C4' energy: -97.808
flat angles P-C4'-P energy: -58.313
tors. eta vs tors. theta energy: -104.657
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -1331.685267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.685267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.933173 (E_RNA)
where:
Base-Base interactions energy: -959.922
where: short stacking energy: -409.649
Base-Backbone interact. energy: -0.187
local terms energy: -374.823847
where:
bonds (distance) C4'-P energy: -77.733
bonds (distance) P-C4' energy: -59.756
flat angles C4'-P-C4' energy: -85.244
flat angles P-C4'-P energy: -54.153
tors. eta vs tors. theta energy: -97.937
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -1290.638329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.638329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.196231 (E_RNA)
where:
Base-Base interactions energy: -904.860
where: short stacking energy: -374.211
Base-Backbone interact. energy: -0.622
local terms energy: -388.714116
where:
bonds (distance) C4'-P energy: -70.733
bonds (distance) P-C4' energy: -70.100
flat angles C4'-P-C4' energy: -79.521
flat angles P-C4'-P energy: -60.107
tors. eta vs tors. theta energy: -108.253
Dist. restrs. and SS energy: 3.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -1242.241251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.241251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.452798 (E_RNA)
where:
Base-Base interactions energy: -877.590
where: short stacking energy: -373.309
Base-Backbone interact. energy: 3.327
local terms energy: -371.189318
where:
bonds (distance) C4'-P energy: -70.513
bonds (distance) P-C4' energy: -67.823
flat angles C4'-P-C4' energy: -81.168
flat angles P-C4'-P energy: -55.739
tors. eta vs tors. theta energy: -95.946
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1694.285749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.285749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.543263 (E_RNA)
where:
Base-Base interactions energy: -1177.404
where: short stacking energy: -514.260
Base-Backbone interact. energy: -2.019
local terms energy: -516.120375
where:
bonds (distance) C4'-P energy: -85.331
bonds (distance) P-C4' energy: -82.938
flat angles C4'-P-C4' energy: -116.300
flat angles P-C4'-P energy: -78.746
tors. eta vs tors. theta energy: -152.805
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1676.090271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.090271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.075911 (E_RNA)
where:
Base-Base interactions energy: -1178.521
where: short stacking energy: -487.742
Base-Backbone interact. energy: -1.489
local terms energy: -498.066129
where:
bonds (distance) C4'-P energy: -93.202
bonds (distance) P-C4' energy: -89.647
flat angles C4'-P-C4' energy: -106.403
flat angles P-C4'-P energy: -74.848
tors. eta vs tors. theta energy: -133.966
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1586.658760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.658760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.784640 (E_RNA)
where:
Base-Base interactions energy: -1105.461
where: short stacking energy: -475.536
Base-Backbone interact. energy: -2.156
local terms energy: -481.167458
where:
bonds (distance) C4'-P energy: -82.860
bonds (distance) P-C4' energy: -97.936
flat angles C4'-P-C4' energy: -88.145
flat angles P-C4'-P energy: -72.148
tors. eta vs tors. theta energy: -140.078
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1538.455285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.455285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.347892 (E_RNA)
where:
Base-Base interactions energy: -1067.358
where: short stacking energy: -471.523
Base-Backbone interact. energy: -2.338
local terms energy: -470.651928
where:
bonds (distance) C4'-P energy: -82.656
bonds (distance) P-C4' energy: -81.152
flat angles C4'-P-C4' energy: -107.926
flat angles P-C4'-P energy: -63.906
tors. eta vs tors. theta energy: -135.012
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1462.136379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.136379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.188096 (E_RNA)
where:
Base-Base interactions energy: -1018.989
where: short stacking energy: -442.230
Base-Backbone interact. energy: 0.199
local terms energy: -445.397990
where:
bonds (distance) C4'-P energy: -84.824
bonds (distance) P-C4' energy: -85.757
flat angles C4'-P-C4' energy: -90.821
flat angles P-C4'-P energy: -61.637
tors. eta vs tors. theta energy: -122.360
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1400.686160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.686160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.787481 (E_RNA)
where:
Base-Base interactions energy: -989.210
where: short stacking energy: -411.459
Base-Backbone interact. energy: -0.579
local terms energy: -411.997914
where:
bonds (distance) C4'-P energy: -79.425
bonds (distance) P-C4' energy: -81.999
flat angles C4'-P-C4' energy: -88.346
flat angles P-C4'-P energy: -61.086
tors. eta vs tors. theta energy: -101.142
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -1396.945118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.945118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.032340 (E_RNA)
where:
Base-Base interactions energy: -983.996
where: short stacking energy: -413.067
Base-Backbone interact. energy: 0.075
local terms energy: -416.110803
where:
bonds (distance) C4'-P energy: -85.245
bonds (distance) P-C4' energy: -78.881
flat angles C4'-P-C4' energy: -86.627
flat angles P-C4'-P energy: -53.960
tors. eta vs tors. theta energy: -111.398
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -1353.263435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.263435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.811428 (E_RNA)
where:
Base-Base interactions energy: -958.904
where: short stacking energy: -385.078
Base-Backbone interact. energy: -2.087
local terms energy: -395.820339
where:
bonds (distance) C4'-P energy: -87.881
bonds (distance) P-C4' energy: -73.453
flat angles C4'-P-C4' energy: -92.244
flat angles P-C4'-P energy: -39.633
tors. eta vs tors. theta energy: -102.610
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -1313.133891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.133891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.221651 (E_RNA)
where:
Base-Base interactions energy: -938.444
where: short stacking energy: -406.504
Base-Backbone interact. energy: 2.681
local terms energy: -378.458707
where:
bonds (distance) C4'-P energy: -68.101
bonds (distance) P-C4' energy: -72.209
flat angles C4'-P-C4' energy: -88.755
flat angles P-C4'-P energy: -40.333
tors. eta vs tors. theta energy: -109.061
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -1245.491970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.820139 (E_RNA)
where:
Base-Base interactions energy: -878.294
where: short stacking energy: -363.272
Base-Backbone interact. energy: 0.019
local terms energy: -370.544817
where:
bonds (distance) C4'-P energy: -82.101
bonds (distance) P-C4' energy: -64.709
flat angles C4'-P-C4' energy: -74.425
flat angles P-C4'-P energy: -54.480
tors. eta vs tors. theta energy: -94.831
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1732.138431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.138431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.800978 (E_RNA)
where:
Base-Base interactions energy: -1230.249
where: short stacking energy: -508.458
Base-Backbone interact. energy: -2.166
local terms energy: -502.386514
where:
bonds (distance) C4'-P energy: -98.637
bonds (distance) P-C4' energy: -84.283
flat angles C4'-P-C4' energy: -102.642
flat angles P-C4'-P energy: -67.377
tors. eta vs tors. theta energy: -149.448
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1649.487541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.487541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.592935 (E_RNA)
where:
Base-Base interactions energy: -1157.440
where: short stacking energy: -478.933
Base-Backbone interact. energy: -2.698
local terms energy: -490.454898
where:
bonds (distance) C4'-P energy: -87.574
bonds (distance) P-C4' energy: -83.806
flat angles C4'-P-C4' energy: -107.134
flat angles P-C4'-P energy: -72.527
tors. eta vs tors. theta energy: -139.414
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1587.586852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.586852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.464352 (E_RNA)
where:
Base-Base interactions energy: -1108.138
where: short stacking energy: -479.917
Base-Backbone interact. energy: -2.203
local terms energy: -478.123110
where:
bonds (distance) C4'-P energy: -84.012
bonds (distance) P-C4' energy: -96.150
flat angles C4'-P-C4' energy: -92.038
flat angles P-C4'-P energy: -66.240
tors. eta vs tors. theta energy: -139.683
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1555.933119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.933119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.013127 (E_RNA)
where:
Base-Base interactions energy: -1085.144
where: short stacking energy: -480.899
Base-Backbone interact. energy: 0.200
local terms energy: -473.068486
where:
bonds (distance) C4'-P energy: -73.093
bonds (distance) P-C4' energy: -79.567
flat angles C4'-P-C4' energy: -101.637
flat angles P-C4'-P energy: -76.286
tors. eta vs tors. theta energy: -142.485
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1454.695376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.695376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.924171 (E_RNA)
where:
Base-Base interactions energy: -1027.096
where: short stacking energy: -421.078
Base-Backbone interact. energy: -1.642
local terms energy: -428.185605
where:
bonds (distance) C4'-P energy: -85.214
bonds (distance) P-C4' energy: -83.261
flat angles C4'-P-C4' energy: -96.836
flat angles P-C4'-P energy: -51.883
tors. eta vs tors. theta energy: -110.992
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1425.674404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.674404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.331409 (E_RNA)
where:
Base-Base interactions energy: -993.176
where: short stacking energy: -398.074
Base-Backbone interact. energy: -0.910
local terms energy: -436.245407
where:
bonds (distance) C4'-P energy: -80.171
bonds (distance) P-C4' energy: -83.695
flat angles C4'-P-C4' energy: -95.296
flat angles P-C4'-P energy: -65.384
tors. eta vs tors. theta energy: -111.699
Dist. restrs. and SS energy: 4.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1342.790873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.946628 (E_RNA)
where:
Base-Base interactions energy: -962.462
where: short stacking energy: -385.060
Base-Backbone interact. energy: -0.860
local terms energy: -381.624133
where:
bonds (distance) C4'-P energy: -63.007
bonds (distance) P-C4' energy: -76.057
flat angles C4'-P-C4' energy: -84.554
flat angles P-C4'-P energy: -53.786
tors. eta vs tors. theta energy: -104.220
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -1374.278145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.278145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.391131 (E_RNA)
where:
Base-Base interactions energy: -966.067
where: short stacking energy: -404.183
Base-Backbone interact. energy: -2.567
local terms energy: -408.757253
where:
bonds (distance) C4'-P energy: -83.614
bonds (distance) P-C4' energy: -63.818
flat angles C4'-P-C4' energy: -90.628
flat angles P-C4'-P energy: -54.398
tors. eta vs tors. theta energy: -116.300
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1295.098666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.098666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.155657 (E_RNA)
where:
Base-Base interactions energy: -914.829
where: short stacking energy: -390.227
Base-Backbone interact. energy: -0.385
local terms energy: -381.940988
where:
bonds (distance) C4'-P energy: -68.362
bonds (distance) P-C4' energy: -68.410
flat angles C4'-P-C4' energy: -90.375
flat angles P-C4'-P energy: -54.468
tors. eta vs tors. theta energy: -100.326
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -1187.756831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.756831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.503468 (E_RNA)
where:
Base-Base interactions energy: -814.422
where: short stacking energy: -341.554
Base-Backbone interact. energy: -2.604
local terms energy: -382.477303
where:
bonds (distance) C4'-P energy: -66.795
bonds (distance) P-C4' energy: -88.096
flat angles C4'-P-C4' energy: -79.515
flat angles P-C4'-P energy: -53.996
tors. eta vs tors. theta energy: -94.076
Dist. restrs. and SS energy: 11.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1738.926560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.926560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.738362 (E_RNA)
where:
Base-Base interactions energy: -1227.367
where: short stacking energy: -515.521
Base-Backbone interact. energy: -0.619
local terms energy: -513.752522
where:
bonds (distance) C4'-P energy: -88.339
bonds (distance) P-C4' energy: -90.183
flat angles C4'-P-C4' energy: -111.195
flat angles P-C4'-P energy: -77.403
tors. eta vs tors. theta energy: -146.633
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1638.050825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.050825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.117289 (E_RNA)
where:
Base-Base interactions energy: -1158.800
where: short stacking energy: -499.029
Base-Backbone interact. energy: 0.804
local terms energy: -482.120699
where:
bonds (distance) C4'-P energy: -91.236
bonds (distance) P-C4' energy: -92.708
flat angles C4'-P-C4' energy: -103.899
flat angles P-C4'-P energy: -54.765
tors. eta vs tors. theta energy: -139.513
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1600.062241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.324120 (E_RNA)
where:
Base-Base interactions energy: -1122.274
where: short stacking energy: -480.972
Base-Backbone interact. energy: -2.150
local terms energy: -476.900646
where:
bonds (distance) C4'-P energy: -97.014
bonds (distance) P-C4' energy: -74.721
flat angles C4'-P-C4' energy: -94.068
flat angles P-C4'-P energy: -67.380
tors. eta vs tors. theta energy: -143.718
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1537.611292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.611292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.450397 (E_RNA)
where:
Base-Base interactions energy: -1086.696
where: short stacking energy: -469.179
Base-Backbone interact. energy: -1.186
local terms energy: -451.568341
where:
bonds (distance) C4'-P energy: -78.683
bonds (distance) P-C4' energy: -83.567
flat angles C4'-P-C4' energy: -91.072
flat angles P-C4'-P energy: -55.804
tors. eta vs tors. theta energy: -142.443
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1478.277014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.277014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.090509 (E_RNA)
where:
Base-Base interactions energy: -1039.737
where: short stacking energy: -452.904
Base-Backbone interact. energy: -1.432
local terms energy: -439.922106
where:
bonds (distance) C4'-P energy: -71.970
bonds (distance) P-C4' energy: -84.848
flat angles C4'-P-C4' energy: -90.168
flat angles P-C4'-P energy: -70.150
tors. eta vs tors. theta energy: -122.785
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1393.623482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.623482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.086527 (E_RNA)
where:
Base-Base interactions energy: -987.861
where: short stacking energy: -399.773
Base-Backbone interact. energy: -0.843
local terms energy: -406.382802
where:
bonds (distance) C4'-P energy: -68.439
bonds (distance) P-C4' energy: -75.512
flat angles C4'-P-C4' energy: -91.328
flat angles P-C4'-P energy: -64.811
tors. eta vs tors. theta energy: -106.293
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -1396.772047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.772047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.093352 (E_RNA)
where:
Base-Base interactions energy: -991.838
where: short stacking energy: -397.076
Base-Backbone interact. energy: -2.765
local terms energy: -405.491276
where:
bonds (distance) C4'-P energy: -73.480
bonds (distance) P-C4' energy: -70.823
flat angles C4'-P-C4' energy: -96.148
flat angles P-C4'-P energy: -52.736
tors. eta vs tors. theta energy: -112.303
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -1352.756598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.756598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.169659 (E_RNA)
where:
Base-Base interactions energy: -937.285
where: short stacking energy: -371.247
Base-Backbone interact. energy: -0.884
local terms energy: -418.000939
where:
bonds (distance) C4'-P energy: -74.977
bonds (distance) P-C4' energy: -79.006
flat angles C4'-P-C4' energy: -93.801
flat angles P-C4'-P energy: -59.493
tors. eta vs tors. theta energy: -110.723
Dist. restrs. and SS energy: 3.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -1282.541667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.541667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.858496 (E_RNA)
where:
Base-Base interactions energy: -912.618
where: short stacking energy: -391.936
Base-Backbone interact. energy: -0.011
local terms energy: -373.228624
where:
bonds (distance) C4'-P energy: -73.078
bonds (distance) P-C4' energy: -66.160
flat angles C4'-P-C4' energy: -75.334
flat angles P-C4'-P energy: -52.441
tors. eta vs tors. theta energy: -106.216
Dist. restrs. and SS energy: 3.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -1228.255769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.148399 (E_RNA)
where:
Base-Base interactions energy: -868.918
where: short stacking energy: -377.102
Base-Backbone interact. energy: -2.842
local terms energy: -359.388054
where:
bonds (distance) C4'-P energy: -65.307
bonds (distance) P-C4' energy: -76.558
flat angles C4'-P-C4' energy: -75.095
flat angles P-C4'-P energy: -40.834
tors. eta vs tors. theta energy: -101.594
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1710.806807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.806807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.353337 (E_RNA)
where:
Base-Base interactions energy: -1218.134
where: short stacking energy: -501.396
Base-Backbone interact. energy: -2.107
local terms energy: -494.111976
where:
bonds (distance) C4'-P energy: -89.304
bonds (distance) P-C4' energy: -86.746
flat angles C4'-P-C4' energy: -110.362
flat angles P-C4'-P energy: -61.446
tors. eta vs tors. theta energy: -146.254
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1674.725774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.725774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.822450 (E_RNA)
where:
Base-Base interactions energy: -1180.014
where: short stacking energy: -510.291
Base-Backbone interact. energy: -1.231
local terms energy: -494.576626
where:
bonds (distance) C4'-P energy: -76.123
bonds (distance) P-C4' energy: -87.482
flat angles C4'-P-C4' energy: -103.166
flat angles P-C4'-P energy: -75.921
tors. eta vs tors. theta energy: -151.885
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1626.046140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.366583 (E_RNA)
where:
Base-Base interactions energy: -1134.665
where: short stacking energy: -494.912
Base-Backbone interact. energy: -3.476
local terms energy: -489.226195
where:
bonds (distance) C4'-P energy: -87.301
bonds (distance) P-C4' energy: -85.242
flat angles C4'-P-C4' energy: -96.600
flat angles P-C4'-P energy: -72.860
tors. eta vs tors. theta energy: -147.223
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1562.735420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.735420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.987442 (E_RNA)
where:
Base-Base interactions energy: -1087.234
where: short stacking energy: -462.243
Base-Backbone interact. energy: -2.728
local terms energy: -475.025665
where:
bonds (distance) C4'-P energy: -80.546
bonds (distance) P-C4' energy: -87.202
flat angles C4'-P-C4' energy: -106.179
flat angles P-C4'-P energy: -66.164
tors. eta vs tors. theta energy: -134.935
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1477.136463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.136463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.468629 (E_RNA)
where:
Base-Base interactions energy: -1047.288
where: short stacking energy: -450.199
Base-Backbone interact. energy: -0.028
local terms energy: -431.152494
where:
bonds (distance) C4'-P energy: -70.877
bonds (distance) P-C4' energy: -87.526
flat angles C4'-P-C4' energy: -93.534
flat angles P-C4'-P energy: -59.009
tors. eta vs tors. theta energy: -120.206
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1422.351532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.351532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.767396 (E_RNA)
where:
Base-Base interactions energy: -1005.009
where: short stacking energy: -438.382
Base-Backbone interact. energy: 0.759
local terms energy: -419.516935
where:
bonds (distance) C4'-P energy: -57.076
bonds (distance) P-C4' energy: -81.959
flat angles C4'-P-C4' energy: -93.633
flat angles P-C4'-P energy: -61.831
tors. eta vs tors. theta energy: -125.018
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -1391.815700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.815700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.215465 (E_RNA)
where:
Base-Base interactions energy: -974.079
where: short stacking energy: -390.968
Base-Backbone interact. energy: -1.202
local terms energy: -417.934575
where:
bonds (distance) C4'-P energy: -89.416
bonds (distance) P-C4' energy: -96.120
flat angles C4'-P-C4' energy: -86.385
flat angles P-C4'-P energy: -39.840
tors. eta vs tors. theta energy: -106.174
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -1381.261340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.261340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.619543 (E_RNA)
where:
Base-Base interactions energy: -967.030
where: short stacking energy: -415.826
Base-Backbone interact. energy: 1.423
local terms energy: -418.012031
where:
bonds (distance) C4'-P energy: -86.484
bonds (distance) P-C4' energy: -79.184
flat angles C4'-P-C4' energy: -90.514
flat angles P-C4'-P energy: -47.733
tors. eta vs tors. theta energy: -114.097
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -1293.054685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.054685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.047506 (E_RNA)
where:
Base-Base interactions energy: -921.394
where: short stacking energy: -362.462
Base-Backbone interact. energy: -1.479
local terms energy: -373.174672
where:
bonds (distance) C4'-P energy: -69.846
bonds (distance) P-C4' energy: -74.526
flat angles C4'-P-C4' energy: -79.188
flat angles P-C4'-P energy: -53.294
tors. eta vs tors. theta energy: -96.321
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -1212.686475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.686475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.817184 (E_RNA)
where:
Base-Base interactions energy: -881.381
where: short stacking energy: -350.431
Base-Backbone interact. energy: 0.490
local terms energy: -336.926214
where:
bonds (distance) C4'-P energy: -58.393
bonds (distance) P-C4' energy: -69.269
flat angles C4'-P-C4' energy: -75.387
flat angles P-C4'-P energy: -47.057
tors. eta vs tors. theta energy: -86.820
Dist. restrs. and SS energy: 5.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1704.454852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.404689 (E_RNA)
where:
Base-Base interactions energy: -1199.514
where: short stacking energy: -502.707
Base-Backbone interact. energy: -0.572
local terms energy: -507.317975
where:
bonds (distance) C4'-P energy: -87.795
bonds (distance) P-C4' energy: -104.143
flat angles C4'-P-C4' energy: -105.798
flat angles P-C4'-P energy: -64.720
tors. eta vs tors. theta energy: -144.863
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1659.706282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.706282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.664387 (E_RNA)
where:
Base-Base interactions energy: -1177.085
where: short stacking energy: -500.531
Base-Backbone interact. energy: -2.653
local terms energy: -481.925933
where:
bonds (distance) C4'-P energy: -89.662
bonds (distance) P-C4' energy: -87.759
flat angles C4'-P-C4' energy: -101.147
flat angles P-C4'-P energy: -65.365
tors. eta vs tors. theta energy: -137.993
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1629.152661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.152661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.845393 (E_RNA)
where:
Base-Base interactions energy: -1124.653
where: short stacking energy: -497.077
Base-Backbone interact. energy: -3.418
local terms energy: -503.773983
where:
bonds (distance) C4'-P energy: -79.087
bonds (distance) P-C4' energy: -87.578
flat angles C4'-P-C4' energy: -106.364
flat angles P-C4'-P energy: -78.490
tors. eta vs tors. theta energy: -152.255
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1545.972685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.972685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.299020 (E_RNA)
where:
Base-Base interactions energy: -1076.255
where: short stacking energy: -453.877
Base-Backbone interact. energy: -1.299
local terms energy: -470.744470
where:
bonds (distance) C4'-P energy: -90.840
bonds (distance) P-C4' energy: -83.178
flat angles C4'-P-C4' energy: -106.820
flat angles P-C4'-P energy: -58.676
tors. eta vs tors. theta energy: -131.230
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1470.570465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.570465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.536409 (E_RNA)
where:
Base-Base interactions energy: -1005.772
where: short stacking energy: -434.973
Base-Backbone interact. energy: -1.305
local terms energy: -465.459367
where:
bonds (distance) C4'-P energy: -104.119
bonds (distance) P-C4' energy: -84.042
flat angles C4'-P-C4' energy: -92.959
flat angles P-C4'-P energy: -60.071
tors. eta vs tors. theta energy: -124.267
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1437.402402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.402402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.411423 (E_RNA)
where:
Base-Base interactions energy: -1000.474
where: short stacking energy: -429.034
Base-Backbone interact. energy: -1.848
local terms energy: -438.089643
where:
bonds (distance) C4'-P energy: -71.187
bonds (distance) P-C4' energy: -88.291
flat angles C4'-P-C4' energy: -91.227
flat angles P-C4'-P energy: -65.088
tors. eta vs tors. theta energy: -122.297
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1407.723826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.723826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.851585 (E_RNA)
where:
Base-Base interactions energy: -965.342
where: short stacking energy: -415.993
Base-Backbone interact. energy: -2.801
local terms energy: -441.708531
where:
bonds (distance) C4'-P energy: -84.572
bonds (distance) P-C4' energy: -76.121
flat angles C4'-P-C4' energy: -91.260
flat angles P-C4'-P energy: -62.759
tors. eta vs tors. theta energy: -126.997
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -1386.819676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.819676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.319037 (E_RNA)
where:
Base-Base interactions energy: -993.003
where: short stacking energy: -417.355
Base-Backbone interact. energy: 0.802
local terms energy: -398.118203
where:
bonds (distance) C4'-P energy: -68.953
bonds (distance) P-C4' energy: -66.729
flat angles C4'-P-C4' energy: -92.630
flat angles P-C4'-P energy: -60.659
tors. eta vs tors. theta energy: -109.147
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -1282.008389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.008389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.313622 (E_RNA)
where:
Base-Base interactions energy: -920.958
where: short stacking energy: -373.463
Base-Backbone interact. energy: -1.196
local terms energy: -364.159610
where:
bonds (distance) C4'-P energy: -77.977
bonds (distance) P-C4' energy: -74.948
flat angles C4'-P-C4' energy: -79.969
flat angles P-C4'-P energy: -40.311
tors. eta vs tors. theta energy: -90.954
Dist. restrs. and SS energy: 4.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -1229.795700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.795700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.216665 (E_RNA)
where:
Base-Base interactions energy: -860.412
where: short stacking energy: -364.448
Base-Backbone interact. energy: 0.039
local terms energy: -371.843926
where:
bonds (distance) C4'-P energy: -70.645
bonds (distance) P-C4' energy: -68.137
flat angles C4'-P-C4' energy: -80.757
flat angles P-C4'-P energy: -48.998
tors. eta vs tors. theta energy: -103.307
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1706.802669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.802669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.555364 (E_RNA)
where:
Base-Base interactions energy: -1191.311
where: short stacking energy: -503.264
Base-Backbone interact. energy: -1.569
local terms energy: -515.675300
where:
bonds (distance) C4'-P energy: -93.216
bonds (distance) P-C4' energy: -91.265
flat angles C4'-P-C4' energy: -104.994
flat angles P-C4'-P energy: -69.746
tors. eta vs tors. theta energy: -156.454
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1650.413687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.413687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.263023 (E_RNA)
where:
Base-Base interactions energy: -1158.091
where: short stacking energy: -499.734
Base-Backbone interact. energy: -2.002
local terms energy: -492.170374
where:
bonds (distance) C4'-P energy: -77.516
bonds (distance) P-C4' energy: -94.699
flat angles C4'-P-C4' energy: -104.607
flat angles P-C4'-P energy: -72.775
tors. eta vs tors. theta energy: -142.574
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1639.644867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.644867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.365726 (E_RNA)
where:
Base-Base interactions energy: -1143.679
where: short stacking energy: -497.630
Base-Backbone interact. energy: 1.615
local terms energy: -500.301311
where:
bonds (distance) C4'-P energy: -89.662
bonds (distance) P-C4' energy: -82.769
flat angles C4'-P-C4' energy: -104.973
flat angles P-C4'-P energy: -69.269
tors. eta vs tors. theta energy: -153.628
Dist. restrs. and SS energy: 2.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1567.424120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.424120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.062015 (E_RNA)
where:
Base-Base interactions energy: -1088.414
where: short stacking energy: -451.942
Base-Backbone interact. energy: -0.054
local terms energy: -481.593734
where:
bonds (distance) C4'-P energy: -81.654
bonds (distance) P-C4' energy: -96.092
flat angles C4'-P-C4' energy: -108.018
flat angles P-C4'-P energy: -64.099
tors. eta vs tors. theta energy: -131.732
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1488.787014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.787014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.926133 (E_RNA)
where:
Base-Base interactions energy: -1057.948
where: short stacking energy: -451.175
Base-Backbone interact. energy: -3.429
local terms energy: -429.549436
where:
bonds (distance) C4'-P energy: -78.011
bonds (distance) P-C4' energy: -76.697
flat angles C4'-P-C4' energy: -87.303
flat angles P-C4'-P energy: -69.897
tors. eta vs tors. theta energy: -117.642
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1449.992765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.992765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.062173 (E_RNA)
where:
Base-Base interactions energy: -1029.838
where: short stacking energy: -435.296
Base-Backbone interact. energy: -0.260
local terms energy: -421.964337
where:
bonds (distance) C4'-P energy: -79.787
bonds (distance) P-C4' energy: -81.880
flat angles C4'-P-C4' energy: -92.015
flat angles P-C4'-P energy: -64.354
tors. eta vs tors. theta energy: -103.927
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -1386.750823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.750823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.600692 (E_RNA)
where:
Base-Base interactions energy: -975.837
where: short stacking energy: -406.972
Base-Backbone interact. energy: -0.694
local terms energy: -415.069711
where:
bonds (distance) C4'-P energy: -67.607
bonds (distance) P-C4' energy: -77.167
flat angles C4'-P-C4' energy: -84.902
flat angles P-C4'-P energy: -59.202
tors. eta vs tors. theta energy: -126.192
Dist. restrs. and SS energy: 4.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -1352.938504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.938504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.398891 (E_RNA)
where:
Base-Base interactions energy: -953.629
where: short stacking energy: -402.889
Base-Backbone interact. energy: -1.109
local terms energy: -399.661664
where:
bonds (distance) C4'-P energy: -74.001
bonds (distance) P-C4' energy: -79.899
flat angles C4'-P-C4' energy: -71.826
flat angles P-C4'-P energy: -56.556
tors. eta vs tors. theta energy: -117.380
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -1328.315435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.315435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.967393 (E_RNA)
where:
Base-Base interactions energy: -939.394
where: short stacking energy: -394.576
Base-Backbone interact. energy: -2.241
local terms energy: -388.332866
where:
bonds (distance) C4'-P energy: -68.209
bonds (distance) P-C4' energy: -70.601
flat angles C4'-P-C4' energy: -92.598
flat angles P-C4'-P energy: -51.979
tors. eta vs tors. theta energy: -104.945
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -1205.823417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.823417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.460331 (E_RNA)
where:
Base-Base interactions energy: -854.887
where: short stacking energy: -354.849
Base-Backbone interact. energy: -1.671
local terms energy: -353.902086
where:
bonds (distance) C4'-P energy: -69.966
bonds (distance) P-C4' energy: -80.084
flat angles C4'-P-C4' energy: -82.252
flat angles P-C4'-P energy: -40.482
tors. eta vs tors. theta energy: -81.118
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1685.968817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.968817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.916340 (E_RNA)
where:
Base-Base interactions energy: -1188.112
where: short stacking energy: -487.830
Base-Backbone interact. energy: -0.340
local terms energy: -499.464178
where:
bonds (distance) C4'-P energy: -101.749
bonds (distance) P-C4' energy: -90.872
flat angles C4'-P-C4' energy: -101.523
flat angles P-C4'-P energy: -63.759
tors. eta vs tors. theta energy: -141.562
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1659.414529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.414529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.518530 (E_RNA)
where:
Base-Base interactions energy: -1158.135
where: short stacking energy: -511.104
Base-Backbone interact. energy: -0.213
local terms energy: -503.170390
where:
bonds (distance) C4'-P energy: -87.776
bonds (distance) P-C4' energy: -92.963
flat angles C4'-P-C4' energy: -97.063
flat angles P-C4'-P energy: -76.231
tors. eta vs tors. theta energy: -149.137
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1613.689827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.689827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.862258 (E_RNA)
where:
Base-Base interactions energy: -1132.412
where: short stacking energy: -487.012
Base-Backbone interact. energy: -1.171
local terms energy: -482.278907
where:
bonds (distance) C4'-P energy: -90.263
bonds (distance) P-C4' energy: -85.585
flat angles C4'-P-C4' energy: -97.851
flat angles P-C4'-P energy: -68.827
tors. eta vs tors. theta energy: -139.753
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1594.440627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.440627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.687829 (E_RNA)
where:
Base-Base interactions energy: -1114.017
where: short stacking energy: -476.348
Base-Backbone interact. energy: -2.642
local terms energy: -481.028979
where:
bonds (distance) C4'-P energy: -79.263
bonds (distance) P-C4' energy: -86.176
flat angles C4'-P-C4' energy: -109.239
flat angles P-C4'-P energy: -70.215
tors. eta vs tors. theta energy: -136.137
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1505.849775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.849775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.984455 (E_RNA)
where:
Base-Base interactions energy: -1063.987
where: short stacking energy: -468.243
Base-Backbone interact. energy: -1.296
local terms energy: -443.701022
where:
bonds (distance) C4'-P energy: -84.750
bonds (distance) P-C4' energy: -76.224
flat angles C4'-P-C4' energy: -92.741
flat angles P-C4'-P energy: -56.946
tors. eta vs tors. theta energy: -133.040
Dist. restrs. and SS energy: 3.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1422.104106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.104106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.534609 (E_RNA)
where:
Base-Base interactions energy: -980.929
where: short stacking energy: -442.114
Base-Backbone interact. energy: -3.460
local terms energy: -441.145440
where:
bonds (distance) C4'-P energy: -85.730
bonds (distance) P-C4' energy: -74.597
flat angles C4'-P-C4' energy: -99.832
flat angles P-C4'-P energy: -62.147
tors. eta vs tors. theta energy: -118.840
Dist. restrs. and SS energy: 3.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -1376.634818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.634818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.348595 (E_RNA)
where:
Base-Base interactions energy: -972.816
where: short stacking energy: -412.178
Base-Backbone interact. energy: -2.750
local terms energy: -402.782879
where:
bonds (distance) C4'-P energy: -72.277
bonds (distance) P-C4' energy: -79.934
flat angles C4'-P-C4' energy: -95.437
flat angles P-C4'-P energy: -48.367
tors. eta vs tors. theta energy: -106.768
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -1323.229579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.229579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.995026 (E_RNA)
where:
Base-Base interactions energy: -929.061
where: short stacking energy: -371.716
Base-Backbone interact. energy: -2.771
local terms energy: -395.162877
where:
bonds (distance) C4'-P energy: -77.484
bonds (distance) P-C4' energy: -63.069
flat angles C4'-P-C4' energy: -93.028
flat angles P-C4'-P energy: -57.052
tors. eta vs tors. theta energy: -104.530
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -1284.949779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.949779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.131888 (E_RNA)
where:
Base-Base interactions energy: -902.731
where: short stacking energy: -381.604
Base-Backbone interact. energy: -1.089
local terms energy: -383.311606
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -75.978
flat angles C4'-P-C4' energy: -86.335
flat angles P-C4'-P energy: -57.600
tors. eta vs tors. theta energy: -103.614
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -1245.709358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.709358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.759257 (E_RNA)
where:
Base-Base interactions energy: -890.832
where: short stacking energy: -353.071
Base-Backbone interact. energy: -2.294
local terms energy: -354.632936
where:
bonds (distance) C4'-P energy: -66.407
bonds (distance) P-C4' energy: -73.896
flat angles C4'-P-C4' energy: -79.057
flat angles P-C4'-P energy: -53.123
tors. eta vs tors. theta energy: -82.151
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1675.871977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.871977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.137660 (E_RNA)
where:
Base-Base interactions energy: -1177.204
where: short stacking energy: -493.306
Base-Backbone interact. energy: -0.861
local terms energy: -500.073288
where:
bonds (distance) C4'-P energy: -88.718
bonds (distance) P-C4' energy: -90.509
flat angles C4'-P-C4' energy: -105.673
flat angles P-C4'-P energy: -69.168
tors. eta vs tors. theta energy: -146.006
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1658.215138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.215138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.883899 (E_RNA)
where:
Base-Base interactions energy: -1163.225
where: short stacking energy: -484.717
Base-Backbone interact. energy: -1.771
local terms energy: -493.888278
where:
bonds (distance) C4'-P energy: -76.447
bonds (distance) P-C4' energy: -89.968
flat angles C4'-P-C4' energy: -104.316
flat angles P-C4'-P energy: -81.211
tors. eta vs tors. theta energy: -141.947
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1624.261054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.261054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.363035 (E_RNA)
where:
Base-Base interactions energy: -1152.753
where: short stacking energy: -503.993
Base-Backbone interact. energy: 0.593
local terms energy: -474.203551
where:
bonds (distance) C4'-P energy: -91.327
bonds (distance) P-C4' energy: -71.844
flat angles C4'-P-C4' energy: -101.280
flat angles P-C4'-P energy: -70.004
tors. eta vs tors. theta energy: -139.748
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1580.488913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.488913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.984518 (E_RNA)
where:
Base-Base interactions energy: -1124.464
where: short stacking energy: -485.664
Base-Backbone interact. energy: -1.306
local terms energy: -457.214123
where:
bonds (distance) C4'-P energy: -78.369
bonds (distance) P-C4' energy: -77.630
flat angles C4'-P-C4' energy: -94.362
flat angles P-C4'-P energy: -66.476
tors. eta vs tors. theta energy: -140.377
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1461.499968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.499968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.268824 (E_RNA)
where:
Base-Base interactions energy: -1015.047
where: short stacking energy: -433.518
Base-Backbone interact. energy: -1.484
local terms energy: -445.737980
where:
bonds (distance) C4'-P energy: -85.190
bonds (distance) P-C4' energy: -84.255
flat angles C4'-P-C4' energy: -101.089
flat angles P-C4'-P energy: -61.259
tors. eta vs tors. theta energy: -113.946
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1437.005221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.000394 (E_RNA)
where:
Base-Base interactions energy: -1002.320
where: short stacking energy: -405.358
Base-Backbone interact. energy: 0.265
local terms energy: -436.944789
where:
bonds (distance) C4'-P energy: -76.760
bonds (distance) P-C4' energy: -88.494
flat angles C4'-P-C4' energy: -93.991
flat angles P-C4'-P energy: -56.621
tors. eta vs tors. theta energy: -121.079
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -1334.556430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.556430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.992366 (E_RNA)
where:
Base-Base interactions energy: -957.250
where: short stacking energy: -393.085
Base-Backbone interact. energy: 1.423
local terms energy: -381.166005
where:
bonds (distance) C4'-P energy: -67.472
bonds (distance) P-C4' energy: -68.119
flat angles C4'-P-C4' energy: -89.025
flat angles P-C4'-P energy: -53.326
tors. eta vs tors. theta energy: -103.224
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -1386.109377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.109377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.999857 (E_RNA)
where:
Base-Base interactions energy: -958.581
where: short stacking energy: -395.440
Base-Backbone interact. energy: -1.953
local terms energy: -428.465621
where:
bonds (distance) C4'-P energy: -80.296
bonds (distance) P-C4' energy: -79.286
flat angles C4'-P-C4' energy: -91.327
flat angles P-C4'-P energy: -65.223
tors. eta vs tors. theta energy: -112.333
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -1301.073047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.073047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.706091 (E_RNA)
where:
Base-Base interactions energy: -920.618
where: short stacking energy: -403.726
Base-Backbone interact. energy: -1.153
local terms energy: -380.935860
where:
bonds (distance) C4'-P energy: -74.031
bonds (distance) P-C4' energy: -64.470
flat angles C4'-P-C4' energy: -93.616
flat angles P-C4'-P energy: -48.389
tors. eta vs tors. theta energy: -100.429
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -1187.103249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.103249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.451263 (E_RNA)
where:
Base-Base interactions energy: -844.360
where: short stacking energy: -341.482
Base-Backbone interact. energy: 0.697
local terms energy: -345.787944
where:
bonds (distance) C4'-P energy: -64.977
bonds (distance) P-C4' energy: -82.833
flat angles C4'-P-C4' energy: -78.545
flat angles P-C4'-P energy: -39.131
tors. eta vs tors. theta energy: -80.301
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1669.559569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.559569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.757401 (E_RNA)
where:
Base-Base interactions energy: -1169.720
where: short stacking energy: -503.648
Base-Backbone interact. energy: -0.570
local terms energy: -501.467560
where:
bonds (distance) C4'-P energy: -80.184
bonds (distance) P-C4' energy: -95.156
flat angles C4'-P-C4' energy: -101.079
flat angles P-C4'-P energy: -74.639
tors. eta vs tors. theta energy: -150.411
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1675.243396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.243396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.013979 (E_RNA)
where:
Base-Base interactions energy: -1158.421
where: short stacking energy: -503.699
Base-Backbone interact. energy: -2.254
local terms energy: -516.338918
where:
bonds (distance) C4'-P energy: -84.066
bonds (distance) P-C4' energy: -95.539
flat angles C4'-P-C4' energy: -109.304
flat angles P-C4'-P energy: -75.249
tors. eta vs tors. theta energy: -152.181
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1581.361429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.361429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.277620 (E_RNA)
where:
Base-Base interactions energy: -1105.940
where: short stacking energy: -451.039
Base-Backbone interact. energy: -1.268
local terms energy: -477.069505
where:
bonds (distance) C4'-P energy: -91.072
bonds (distance) P-C4' energy: -83.752
flat angles C4'-P-C4' energy: -100.617
flat angles P-C4'-P energy: -74.464
tors. eta vs tors. theta energy: -127.164
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1591.953882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.953882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.735270 (E_RNA)
where:
Base-Base interactions energy: -1141.304
where: short stacking energy: -461.534
Base-Backbone interact. energy: -2.086
local terms energy: -450.345268
where:
bonds (distance) C4'-P energy: -89.791
bonds (distance) P-C4' energy: -82.043
flat angles C4'-P-C4' energy: -104.059
flat angles P-C4'-P energy: -44.739
tors. eta vs tors. theta energy: -129.712
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1464.284420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.284420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.898158 (E_RNA)
where:
Base-Base interactions energy: -1017.061
where: short stacking energy: -420.532
Base-Backbone interact. energy: 0.107
local terms energy: -448.944416
where:
bonds (distance) C4'-P energy: -92.351
bonds (distance) P-C4' energy: -82.649
flat angles C4'-P-C4' energy: -91.024
flat angles P-C4'-P energy: -64.695
tors. eta vs tors. theta energy: -118.226
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1436.987567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.987567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.507259 (E_RNA)
where:
Base-Base interactions energy: -1016.580
where: short stacking energy: -432.388
Base-Backbone interact. energy: -0.907
local terms energy: -421.020074
where:
bonds (distance) C4'-P energy: -80.322
bonds (distance) P-C4' energy: -87.071
flat angles C4'-P-C4' energy: -80.605
flat angles P-C4'-P energy: -54.723
tors. eta vs tors. theta energy: -118.299
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1374.194171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.194171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.924031 (E_RNA)
where:
Base-Base interactions energy: -960.013
where: short stacking energy: -408.744
Base-Backbone interact. energy: 0.463
local terms energy: -419.374116
where:
bonds (distance) C4'-P energy: -74.751
bonds (distance) P-C4' energy: -72.869
flat angles C4'-P-C4' energy: -99.828
flat angles P-C4'-P energy: -59.436
tors. eta vs tors. theta energy: -112.491
Dist. restrs. and SS energy: 4.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -1366.594936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.594936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.480743 (E_RNA)
where:
Base-Base interactions energy: -967.465
where: short stacking energy: -409.592
Base-Backbone interact. energy: -1.938
local terms energy: -400.078371
where:
bonds (distance) C4'-P energy: -66.272
bonds (distance) P-C4' energy: -84.767
flat angles C4'-P-C4' energy: -82.961
flat angles P-C4'-P energy: -51.546
tors. eta vs tors. theta energy: -114.533
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -1342.117799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.117799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.160629 (E_RNA)
where:
Base-Base interactions energy: -956.913
where: short stacking energy: -400.191
Base-Backbone interact. energy: -0.549
local terms energy: -385.698922
where:
bonds (distance) C4'-P energy: -72.036
bonds (distance) P-C4' energy: -72.240
flat angles C4'-P-C4' energy: -87.050
flat angles P-C4'-P energy: -50.818
tors. eta vs tors. theta energy: -103.555
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -1195.439309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.808857 (E_RNA)
where:
Base-Base interactions energy: -864.826
where: short stacking energy: -373.335
Base-Backbone interact. energy: -1.802
local terms energy: -336.181021
where:
bonds (distance) C4'-P energy: -59.578
bonds (distance) P-C4' energy: -67.026
flat angles C4'-P-C4' energy: -71.141
flat angles P-C4'-P energy: -53.978
tors. eta vs tors. theta energy: -84.458
Dist. restrs. and SS energy: 7.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1707.184659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.184659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.177424 (E_RNA)
where:
Base-Base interactions energy: -1192.281
where: short stacking energy: -511.625
Base-Backbone interact. energy: -2.901
local terms energy: -513.995560
where:
bonds (distance) C4'-P energy: -88.260
bonds (distance) P-C4' energy: -89.438
flat angles C4'-P-C4' energy: -106.133
flat angles P-C4'-P energy: -81.356
tors. eta vs tors. theta energy: -148.809
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1630.857169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.857169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.417404 (E_RNA)
where:
Base-Base interactions energy: -1128.830
where: short stacking energy: -497.328
Base-Backbone interact. energy: -1.761
local terms energy: -502.826408
where:
bonds (distance) C4'-P energy: -89.737
bonds (distance) P-C4' energy: -95.811
flat angles C4'-P-C4' energy: -100.682
flat angles P-C4'-P energy: -76.145
tors. eta vs tors. theta energy: -140.452
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1607.416123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.416123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.730055 (E_RNA)
where:
Base-Base interactions energy: -1137.759
where: short stacking energy: -472.308
Base-Backbone interact. energy: -2.542
local terms energy: -468.429594
where:
bonds (distance) C4'-P energy: -83.061
bonds (distance) P-C4' energy: -90.107
flat angles C4'-P-C4' energy: -97.514
flat angles P-C4'-P energy: -66.511
tors. eta vs tors. theta energy: -131.236
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1561.019511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.019511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.933525 (E_RNA)
where:
Base-Base interactions energy: -1105.919
where: short stacking energy: -448.942
Base-Backbone interact. energy: -0.645
local terms energy: -456.369213
where:
bonds (distance) C4'-P energy: -80.183
bonds (distance) P-C4' energy: -79.377
flat angles C4'-P-C4' energy: -95.667
flat angles P-C4'-P energy: -74.065
tors. eta vs tors. theta energy: -127.077
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1492.765685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.765685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.187887 (E_RNA)
where:
Base-Base interactions energy: -1052.737
where: short stacking energy: -455.089
Base-Backbone interact. energy: 1.346
local terms energy: -443.796579
where:
bonds (distance) C4'-P energy: -73.129
bonds (distance) P-C4' energy: -94.790
flat angles C4'-P-C4' energy: -87.891
flat angles P-C4'-P energy: -55.908
tors. eta vs tors. theta energy: -132.079
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1409.833664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.833664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.412365 (E_RNA)
where:
Base-Base interactions energy: -977.237
where: short stacking energy: -430.389
Base-Backbone interact. energy: -0.568
local terms energy: -434.607110
where:
bonds (distance) C4'-P energy: -83.940
bonds (distance) P-C4' energy: -70.494
flat angles C4'-P-C4' energy: -93.818
flat angles P-C4'-P energy: -69.441
tors. eta vs tors. theta energy: -116.914
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -1405.330671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.330671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.643764 (E_RNA)
where:
Base-Base interactions energy: -989.209
where: short stacking energy: -422.731
Base-Backbone interact. energy: -2.073
local terms energy: -416.361900
where:
bonds (distance) C4'-P energy: -62.289
bonds (distance) P-C4' energy: -76.178
flat angles C4'-P-C4' energy: -97.389
flat angles P-C4'-P energy: -57.791
tors. eta vs tors. theta energy: -122.716
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -1344.227626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.227626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.914017 (E_RNA)
where:
Base-Base interactions energy: -936.749
where: short stacking energy: -393.861
Base-Backbone interact. energy: -0.785
local terms energy: -409.379580
where:
bonds (distance) C4'-P energy: -71.375
bonds (distance) P-C4' energy: -74.606
flat angles C4'-P-C4' energy: -90.619
flat angles P-C4'-P energy: -70.073
tors. eta vs tors. theta energy: -102.706
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -1298.815653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.815653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.401760 (E_RNA)
where:
Base-Base interactions energy: -886.598
where: short stacking energy: -378.632
Base-Backbone interact. energy: -2.134
local terms energy: -412.668910
where:
bonds (distance) C4'-P energy: -84.101
bonds (distance) P-C4' energy: -85.902
flat angles C4'-P-C4' energy: -82.947
flat angles P-C4'-P energy: -47.554
tors. eta vs tors. theta energy: -112.166
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -1211.912612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.912612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.854082 (E_RNA)
where:
Base-Base interactions energy: -864.741
where: short stacking energy: -344.895
Base-Backbone interact. energy: -0.805
local terms energy: -352.307830
where:
bonds (distance) C4'-P energy: -72.995
bonds (distance) P-C4' energy: -59.533
flat angles C4'-P-C4' energy: -88.392
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -85.107
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1718.567208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.975249 (E_RNA)
where:
Base-Base interactions energy: -1200.640
where: short stacking energy: -494.091
Base-Backbone interact. energy: -1.699
local terms energy: -517.636689
where:
bonds (distance) C4'-P energy: -101.775
bonds (distance) P-C4' energy: -98.040
flat angles C4'-P-C4' energy: -105.949
flat angles P-C4'-P energy: -65.322
tors. eta vs tors. theta energy: -146.550
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1651.256419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.256419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.909861 (E_RNA)
where:
Base-Base interactions energy: -1160.055
where: short stacking energy: -504.754
Base-Backbone interact. energy: -1.363
local terms energy: -492.491650
where:
bonds (distance) C4'-P energy: -83.705
bonds (distance) P-C4' energy: -94.391
flat angles C4'-P-C4' energy: -99.924
flat angles P-C4'-P energy: -65.163
tors. eta vs tors. theta energy: -149.309
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1610.603949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.603949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.570215 (E_RNA)
where:
Base-Base interactions energy: -1145.038
where: short stacking energy: -477.014
Base-Backbone interact. energy: -2.154
local terms energy: -464.377844
where:
bonds (distance) C4'-P energy: -78.266
bonds (distance) P-C4' energy: -78.658
flat angles C4'-P-C4' energy: -98.406
flat angles P-C4'-P energy: -68.981
tors. eta vs tors. theta energy: -140.067
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1529.599819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.599819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.145730 (E_RNA)
where:
Base-Base interactions energy: -1081.471
where: short stacking energy: -462.459
Base-Backbone interact. energy: -0.698
local terms energy: -449.976696
where:
bonds (distance) C4'-P energy: -89.367
bonds (distance) P-C4' energy: -88.672
flat angles C4'-P-C4' energy: -94.224
flat angles P-C4'-P energy: -57.253
tors. eta vs tors. theta energy: -120.461
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1499.870500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.870500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.141970 (E_RNA)
where:
Base-Base interactions energy: -1047.024
where: short stacking energy: -437.583
Base-Backbone interact. energy: -1.584
local terms energy: -453.534049
where:
bonds (distance) C4'-P energy: -77.502
bonds (distance) P-C4' energy: -76.321
flat angles C4'-P-C4' energy: -103.131
flat angles P-C4'-P energy: -72.346
tors. eta vs tors. theta energy: -124.234
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1435.760661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.760661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.425500 (E_RNA)
where:
Base-Base interactions energy: -1006.464
where: short stacking energy: -408.012
Base-Backbone interact. energy: -1.319
local terms energy: -431.642889
where:
bonds (distance) C4'-P energy: -74.099
bonds (distance) P-C4' energy: -84.894
flat angles C4'-P-C4' energy: -102.147
flat angles P-C4'-P energy: -56.929
tors. eta vs tors. theta energy: -113.574
Dist. restrs. and SS energy: 3.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -1377.165902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.165902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.150706 (E_RNA)
where:
Base-Base interactions energy: -991.863
where: short stacking energy: -434.381
Base-Backbone interact. energy: -0.922
local terms energy: -385.365590
where:
bonds (distance) C4'-P energy: -50.701
bonds (distance) P-C4' energy: -65.312
flat angles C4'-P-C4' energy: -87.565
flat angles P-C4'-P energy: -59.793
tors. eta vs tors. theta energy: -121.995
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -1347.403820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.403820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.425759 (E_RNA)
where:
Base-Base interactions energy: -952.090
where: short stacking energy: -415.322
Base-Backbone interact. energy: -2.631
local terms energy: -395.705142
where:
bonds (distance) C4'-P energy: -70.080
bonds (distance) P-C4' energy: -74.303
flat angles C4'-P-C4' energy: -84.317
flat angles P-C4'-P energy: -59.000
tors. eta vs tors. theta energy: -108.005
Dist. restrs. and SS energy: 3.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -1293.113725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.275564 (E_RNA)
where:
Base-Base interactions energy: -899.623
where: short stacking energy: -367.557
Base-Backbone interact. energy: -1.553
local terms energy: -394.099643
where:
bonds (distance) C4'-P energy: -73.754
bonds (distance) P-C4' energy: -74.714
flat angles C4'-P-C4' energy: -90.399
flat angles P-C4'-P energy: -59.257
tors. eta vs tors. theta energy: -95.976
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -1177.484501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.484501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.781063 (E_RNA)
where:
Base-Base interactions energy: -867.923
where: short stacking energy: -339.782
Base-Backbone interact. energy: 0.005
local terms energy: -315.863090
where:
bonds (distance) C4'-P energy: -42.802
bonds (distance) P-C4' energy: -70.766
flat angles C4'-P-C4' energy: -76.740
flat angles P-C4'-P energy: -46.885
tors. eta vs tors. theta energy: -78.671
Dist. restrs. and SS energy: 6.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1701.866690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.866690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.515343 (E_RNA)
where:
Base-Base interactions energy: -1212.370
where: short stacking energy: -516.919
Base-Backbone interact. energy: -1.841
local terms energy: -489.304126
where:
bonds (distance) C4'-P energy: -84.929
bonds (distance) P-C4' energy: -94.369
flat angles C4'-P-C4' energy: -102.502
flat angles P-C4'-P energy: -62.439
tors. eta vs tors. theta energy: -145.065
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1655.389039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.389039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.324801 (E_RNA)
where:
Base-Base interactions energy: -1171.228
where: short stacking energy: -499.191
Base-Backbone interact. energy: -1.138
local terms energy: -484.958796
where:
bonds (distance) C4'-P energy: -81.921
bonds (distance) P-C4' energy: -83.468
flat angles C4'-P-C4' energy: -107.430
flat angles P-C4'-P energy: -64.284
tors. eta vs tors. theta energy: -147.856
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1608.980417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.980417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.018346 (E_RNA)
where:
Base-Base interactions energy: -1111.967
where: short stacking energy: -460.913
Base-Backbone interact. energy: -1.394
local terms energy: -496.657301
where:
bonds (distance) C4'-P energy: -84.539
bonds (distance) P-C4' energy: -93.148
flat angles C4'-P-C4' energy: -107.906
flat angles P-C4'-P energy: -76.532
tors. eta vs tors. theta energy: -134.533
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1565.545169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.545169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.654264 (E_RNA)
where:
Base-Base interactions energy: -1088.634
where: short stacking energy: -467.139
Base-Backbone interact. energy: -1.948
local terms energy: -477.072279
where:
bonds (distance) C4'-P energy: -91.636
bonds (distance) P-C4' energy: -81.478
flat angles C4'-P-C4' energy: -103.119
flat angles P-C4'-P energy: -62.723
tors. eta vs tors. theta energy: -138.116
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1489.654220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.654220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.425145 (E_RNA)
where:
Base-Base interactions energy: -1016.780
where: short stacking energy: -433.666
Base-Backbone interact. energy: 0.471
local terms energy: -476.116419
where:
bonds (distance) C4'-P energy: -88.077
bonds (distance) P-C4' energy: -89.421
flat angles C4'-P-C4' energy: -102.983
flat angles P-C4'-P energy: -66.412
tors. eta vs tors. theta energy: -129.223
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -1442.067055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.067055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.285850 (E_RNA)
where:
Base-Base interactions energy: -1023.733
where: short stacking energy: -436.702
Base-Backbone interact. energy: -1.211
local terms energy: -419.341681
where:
bonds (distance) C4'-P energy: -70.803
bonds (distance) P-C4' energy: -84.102
flat angles C4'-P-C4' energy: -94.324
flat angles P-C4'-P energy: -45.109
tors. eta vs tors. theta energy: -125.004
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -1421.911078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.911078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.735585 (E_RNA)
where:
Base-Base interactions energy: -1015.208
where: short stacking energy: -456.027
Base-Backbone interact. energy: 0.012
local terms energy: -409.539713
where:
bonds (distance) C4'-P energy: -67.876
bonds (distance) P-C4' energy: -75.328
flat angles C4'-P-C4' energy: -89.370
flat angles P-C4'-P energy: -54.089
tors. eta vs tors. theta energy: -122.877
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -1339.325815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.325815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.324616 (E_RNA)
where:
Base-Base interactions energy: -945.486
where: short stacking energy: -384.452
Base-Backbone interact. energy: -1.030
local terms energy: -394.808376
where:
bonds (distance) C4'-P energy: -73.807
bonds (distance) P-C4' energy: -77.671
flat angles C4'-P-C4' energy: -85.434
flat angles P-C4'-P energy: -48.547
tors. eta vs tors. theta energy: -109.349
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -1305.362132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.362132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.397998 (E_RNA)
where:
Base-Base interactions energy: -951.526
where: short stacking energy: -384.112
Base-Backbone interact. energy: -1.165
local terms energy: -355.707360
where:
bonds (distance) C4'-P energy: -60.278
bonds (distance) P-C4' energy: -70.358
flat angles C4'-P-C4' energy: -85.353
flat angles P-C4'-P energy: -49.016
tors. eta vs tors. theta energy: -90.702
Dist. restrs. and SS energy: 3.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -1207.558515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.558515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.783289 (E_RNA)
where:
Base-Base interactions energy: -852.516
where: short stacking energy: -362.588
Base-Backbone interact. energy: 1.801
local terms energy: -361.068866
where:
bonds (distance) C4'-P energy: -68.929
bonds (distance) P-C4' energy: -81.581
flat angles C4'-P-C4' energy: -81.235
flat angles P-C4'-P energy: -36.738
tors. eta vs tors. theta energy: -92.586
Dist. restrs. and SS energy: 4.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1711.336758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.336758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.721882 (E_RNA)
where:
Base-Base interactions energy: -1199.864
where: short stacking energy: -511.483
Base-Backbone interact. energy: -3.227
local terms energy: -510.631110
where:
bonds (distance) C4'-P energy: -94.681
bonds (distance) P-C4' energy: -92.212
flat angles C4'-P-C4' energy: -106.127
flat angles P-C4'-P energy: -67.907
tors. eta vs tors. theta energy: -149.703
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1665.842043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.795935 (E_RNA)
where:
Base-Base interactions energy: -1169.738
where: short stacking energy: -505.797
Base-Backbone interact. energy: -0.829
local terms energy: -497.228253
where:
bonds (distance) C4'-P energy: -81.007
bonds (distance) P-C4' energy: -92.751
flat angles C4'-P-C4' energy: -107.365
flat angles P-C4'-P energy: -62.838
tors. eta vs tors. theta energy: -153.267
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1607.146314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.146314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.121066 (E_RNA)
where:
Base-Base interactions energy: -1129.956
where: short stacking energy: -480.088
Base-Backbone interact. energy: -1.417
local terms energy: -477.747736
where:
bonds (distance) C4'-P energy: -87.654
bonds (distance) P-C4' energy: -88.318
flat angles C4'-P-C4' energy: -94.603
flat angles P-C4'-P energy: -65.485
tors. eta vs tors. theta energy: -141.688
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1577.424366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.424366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.768418 (E_RNA)
where:
Base-Base interactions energy: -1102.223
where: short stacking energy: -477.730
Base-Backbone interact. energy: -1.528
local terms energy: -476.017782
where:
bonds (distance) C4'-P energy: -87.717
bonds (distance) P-C4' energy: -98.548
flat angles C4'-P-C4' energy: -93.413
flat angles P-C4'-P energy: -64.059
tors. eta vs tors. theta energy: -132.281
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1473.728915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.728915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.547704 (E_RNA)
where:
Base-Base interactions energy: -1042.737
where: short stacking energy: -461.171
Base-Backbone interact. energy: -1.840
local terms energy: -430.971425
where:
bonds (distance) C4'-P energy: -74.336
bonds (distance) P-C4' energy: -80.074
flat angles C4'-P-C4' energy: -90.900
flat angles P-C4'-P energy: -57.103
tors. eta vs tors. theta energy: -128.558
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -1425.528590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.528590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.412974 (E_RNA)
where:
Base-Base interactions energy: -1002.126
where: short stacking energy: -435.429
Base-Backbone interact. energy: -0.659
local terms energy: -424.627738
where:
bonds (distance) C4'-P energy: -79.520
bonds (distance) P-C4' energy: -78.060
flat angles C4'-P-C4' energy: -97.308
flat angles P-C4'-P energy: -53.694
tors. eta vs tors. theta energy: -116.046
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -1394.372580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.372580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.311533 (E_RNA)
where:
Base-Base interactions energy: -983.434
where: short stacking energy: -408.692
Base-Backbone interact. energy: 5.255
local terms energy: -418.132413
where:
bonds (distance) C4'-P energy: -74.600
bonds (distance) P-C4' energy: -83.692
flat angles C4'-P-C4' energy: -82.796
flat angles P-C4'-P energy: -58.182
tors. eta vs tors. theta energy: -118.862
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -1331.739424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.739424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.973241 (E_RNA)
where:
Base-Base interactions energy: -945.095
where: short stacking energy: -405.051
Base-Backbone interact. energy: -0.948
local terms energy: -387.930379
where:
bonds (distance) C4'-P energy: -78.363
bonds (distance) P-C4' energy: -77.388
flat angles C4'-P-C4' energy: -78.534
flat angles P-C4'-P energy: -51.640
tors. eta vs tors. theta energy: -102.006
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -1259.322622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.322622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.071576 (E_RNA)
where:
Base-Base interactions energy: -873.140
where: short stacking energy: -384.344
Base-Backbone interact. energy: 2.394
local terms energy: -396.325325
where:
bonds (distance) C4'-P energy: -67.417
bonds (distance) P-C4' energy: -88.829
flat angles C4'-P-C4' energy: -96.939
flat angles P-C4'-P energy: -45.152
tors. eta vs tors. theta energy: -97.989
Dist. restrs. and SS energy: 7.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -1224.762061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.762061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.186642 (E_RNA)
where:
Base-Base interactions energy: -858.282
where: short stacking energy: -375.962
Base-Backbone interact. energy: -1.053
local terms energy: -368.851903
where:
bonds (distance) C4'-P energy: -73.309
bonds (distance) P-C4' energy: -78.471
flat angles C4'-P-C4' energy: -71.089
flat angles P-C4'-P energy: -54.272
tors. eta vs tors. theta energy: -91.711
Dist. restrs. and SS energy: 3.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1665.204328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.204328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.875887 (E_RNA)
where:
Base-Base interactions energy: -1156.981
where: short stacking energy: -516.102
Base-Backbone interact. energy: -1.511
local terms energy: -508.384438
where:
bonds (distance) C4'-P energy: -84.908
bonds (distance) P-C4' energy: -92.192
flat angles C4'-P-C4' energy: -112.702
flat angles P-C4'-P energy: -69.888
tors. eta vs tors. theta energy: -148.694
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1667.222438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.222438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.533865 (E_RNA)
where:
Base-Base interactions energy: -1195.987
where: short stacking energy: -500.365
Base-Backbone interact. energy: -2.666
local terms energy: -471.881260
where:
bonds (distance) C4'-P energy: -81.454
bonds (distance) P-C4' energy: -90.240
flat angles C4'-P-C4' energy: -101.416
flat angles P-C4'-P energy: -57.714
tors. eta vs tors. theta energy: -141.057
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1618.976631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.976631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.855629 (E_RNA)
where:
Base-Base interactions energy: -1146.297
where: short stacking energy: -474.499
Base-Backbone interact. energy: -1.251
local terms energy: -473.307998
where:
bonds (distance) C4'-P energy: -75.178
bonds (distance) P-C4' energy: -88.401
flat angles C4'-P-C4' energy: -102.942
flat angles P-C4'-P energy: -66.459
tors. eta vs tors. theta energy: -140.329
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1545.204353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.204353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.022641 (E_RNA)
where:
Base-Base interactions energy: -1092.673
where: short stacking energy: -476.351
Base-Backbone interact. energy: 1.609
local terms energy: -455.958964
where:
bonds (distance) C4'-P energy: -80.060
bonds (distance) P-C4' energy: -81.022
flat angles C4'-P-C4' energy: -97.278
flat angles P-C4'-P energy: -56.521
tors. eta vs tors. theta energy: -141.078
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1466.908853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.908853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.071343 (E_RNA)
where:
Base-Base interactions energy: -1021.435
where: short stacking energy: -433.639
Base-Backbone interact. energy: -0.923
local terms energy: -446.712898
where:
bonds (distance) C4'-P energy: -75.849
bonds (distance) P-C4' energy: -76.423
flat angles C4'-P-C4' energy: -88.761
flat angles P-C4'-P energy: -70.672
tors. eta vs tors. theta energy: -135.008
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1432.182123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.561869 (E_RNA)
where:
Base-Base interactions energy: -1006.221
where: short stacking energy: -435.143
Base-Backbone interact. energy: -0.530
local terms energy: -426.810975
where:
bonds (distance) C4'-P energy: -83.682
bonds (distance) P-C4' energy: -74.754
flat angles C4'-P-C4' energy: -87.242
flat angles P-C4'-P energy: -60.085
tors. eta vs tors. theta energy: -121.049
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -1408.014230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.014230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.171480 (E_RNA)
where:
Base-Base interactions energy: -981.992
where: short stacking energy: -428.397
Base-Backbone interact. energy: -1.564
local terms energy: -427.615434
where:
bonds (distance) C4'-P energy: -76.631
bonds (distance) P-C4' energy: -84.053
flat angles C4'-P-C4' energy: -99.224
flat angles P-C4'-P energy: -47.550
tors. eta vs tors. theta energy: -120.158
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -1341.836890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.836890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.376296 (E_RNA)
where:
Base-Base interactions energy: -954.590
where: short stacking energy: -392.731
Base-Backbone interact. energy: -1.205
local terms energy: -389.581295
where:
bonds (distance) C4'-P energy: -69.208
bonds (distance) P-C4' energy: -71.638
flat angles C4'-P-C4' energy: -73.638
flat angles P-C4'-P energy: -60.122
tors. eta vs tors. theta energy: -114.975
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -1272.425220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.425220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.949128 (E_RNA)
where:
Base-Base interactions energy: -889.653
where: short stacking energy: -378.519
Base-Backbone interact. energy: -2.301
local terms energy: -383.995098
where:
bonds (distance) C4'-P energy: -70.927
bonds (distance) P-C4' energy: -80.293
flat angles C4'-P-C4' energy: -84.458
flat angles P-C4'-P energy: -46.875
tors. eta vs tors. theta energy: -101.442
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -1264.173018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.173018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.677294 (E_RNA)
where:
Base-Base interactions energy: -901.178
where: short stacking energy: -385.027
Base-Backbone interact. energy: -1.301
local terms energy: -366.197614
where:
bonds (distance) C4'-P energy: -60.772
bonds (distance) P-C4' energy: -71.837
flat angles C4'-P-C4' energy: -89.727
flat angles P-C4'-P energy: -36.443
tors. eta vs tors. theta energy: -107.419
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1675.932884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.932884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.860252 (E_RNA)
where:
Base-Base interactions energy: -1169.724
where: short stacking energy: -507.884
Base-Backbone interact. energy: -0.453
local terms energy: -507.683129
where:
bonds (distance) C4'-P energy: -90.146
bonds (distance) P-C4' energy: -92.439
flat angles C4'-P-C4' energy: -107.289
flat angles P-C4'-P energy: -69.796
tors. eta vs tors. theta energy: -148.013
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1685.702024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.702024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.325889 (E_RNA)
where:
Base-Base interactions energy: -1167.238
where: short stacking energy: -495.055
Base-Backbone interact. energy: -2.244
local terms energy: -517.843710
where:
bonds (distance) C4'-P energy: -95.361
bonds (distance) P-C4' energy: -98.984
flat angles C4'-P-C4' energy: -96.830
flat angles P-C4'-P energy: -75.549
tors. eta vs tors. theta energy: -151.119
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1620.177459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.177459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.808414 (E_RNA)
where:
Base-Base interactions energy: -1145.256
where: short stacking energy: -484.040
Base-Backbone interact. energy: -2.162
local terms energy: -474.390337
where:
bonds (distance) C4'-P energy: -89.404
bonds (distance) P-C4' energy: -85.820
flat angles C4'-P-C4' energy: -100.924
flat angles P-C4'-P energy: -58.030
tors. eta vs tors. theta energy: -140.212
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1496.798291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.798291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.433097 (E_RNA)
where:
Base-Base interactions energy: -1043.719
where: short stacking energy: -449.832
Base-Backbone interact. energy: 0.458
local terms energy: -456.172913
where:
bonds (distance) C4'-P energy: -74.843
bonds (distance) P-C4' energy: -85.251
flat angles C4'-P-C4' energy: -96.987
flat angles P-C4'-P energy: -66.294
tors. eta vs tors. theta energy: -132.798
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1483.719983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.719983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.755405 (E_RNA)
where:
Base-Base interactions energy: -1069.902
where: short stacking energy: -450.818
Base-Backbone interact. energy: 0.894
local terms energy: -417.747648
where:
bonds (distance) C4'-P energy: -81.713
bonds (distance) P-C4' energy: -83.350
flat angles C4'-P-C4' energy: -80.686
flat angles P-C4'-P energy: -49.118
tors. eta vs tors. theta energy: -122.881
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -1463.801764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.356618 (E_RNA)
where:
Base-Base interactions energy: -1035.075
where: short stacking energy: -436.761
Base-Backbone interact. energy: 1.865
local terms energy: -432.146766
where:
bonds (distance) C4'-P energy: -93.555
bonds (distance) P-C4' energy: -83.353
flat angles C4'-P-C4' energy: -82.137
flat angles P-C4'-P energy: -55.086
tors. eta vs tors. theta energy: -118.016
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -1357.630991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.630991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.537723 (E_RNA)
where:
Base-Base interactions energy: -954.904
where: short stacking energy: -393.746
Base-Backbone interact. energy: -1.599
local terms energy: -405.034281
where:
bonds (distance) C4'-P energy: -66.793
bonds (distance) P-C4' energy: -75.418
flat angles C4'-P-C4' energy: -96.082
flat angles P-C4'-P energy: -54.343
tors. eta vs tors. theta energy: -112.397
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -1301.126473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.126473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.521126 (E_RNA)
where:
Base-Base interactions energy: -914.571
where: short stacking energy: -397.143
Base-Backbone interact. energy: -1.000
local terms energy: -388.949971
where:
bonds (distance) C4'-P energy: -71.557
bonds (distance) P-C4' energy: -70.859
flat angles C4'-P-C4' energy: -74.685
flat angles P-C4'-P energy: -63.791
tors. eta vs tors. theta energy: -108.058
Dist. restrs. and SS energy: 3.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -1297.771806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.771806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.638041 (E_RNA)
where:
Base-Base interactions energy: -895.118
where: short stacking energy: -353.805
Base-Backbone interact. energy: 2.872
local terms energy: -407.392266
where:
bonds (distance) C4'-P energy: -84.922
bonds (distance) P-C4' energy: -86.056
flat angles C4'-P-C4' energy: -82.031
flat angles P-C4'-P energy: -62.736
tors. eta vs tors. theta energy: -91.647
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -1245.917805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.917805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.444238 (E_RNA)
where:
Base-Base interactions energy: -857.663
where: short stacking energy: -356.785
Base-Backbone interact. energy: -3.611
local terms energy: -388.169439
where:
bonds (distance) C4'-P energy: -84.387
bonds (distance) P-C4' energy: -82.263
flat angles C4'-P-C4' energy: -78.342
flat angles P-C4'-P energy: -44.895
tors. eta vs tors. theta energy: -98.283
Dist. restrs. and SS energy: 3.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1656.417995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.417995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.799727 (E_RNA)
where:
Base-Base interactions energy: -1164.935
where: short stacking energy: -490.271
Base-Backbone interact. energy: -1.120
local terms energy: -492.745029
where:
bonds (distance) C4'-P energy: -83.352
bonds (distance) P-C4' energy: -82.578
flat angles C4'-P-C4' energy: -106.778
flat angles P-C4'-P energy: -76.562
tors. eta vs tors. theta energy: -143.475
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1668.624038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.624038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.066305 (E_RNA)
where:
Base-Base interactions energy: -1183.163
where: short stacking energy: -505.561
Base-Backbone interact. energy: -1.159
local terms energy: -486.744336
where:
bonds (distance) C4'-P energy: -95.029
bonds (distance) P-C4' energy: -85.201
flat angles C4'-P-C4' energy: -105.531
flat angles P-C4'-P energy: -54.036
tors. eta vs tors. theta energy: -146.948
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1608.183073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.183073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.082339 (E_RNA)
where:
Base-Base interactions energy: -1133.696
where: short stacking energy: -486.624
Base-Backbone interact. energy: -0.730
local terms energy: -474.656663
where:
bonds (distance) C4'-P energy: -86.266
bonds (distance) P-C4' energy: -86.967
flat angles C4'-P-C4' energy: -102.632
flat angles P-C4'-P energy: -65.606
tors. eta vs tors. theta energy: -133.186
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1488.921365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.921365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.492319 (E_RNA)
where:
Base-Base interactions energy: -1034.387
where: short stacking energy: -445.131
Base-Backbone interact. energy: -2.017
local terms energy: -455.088233
where:
bonds (distance) C4'-P energy: -78.186
bonds (distance) P-C4' energy: -85.888
flat angles C4'-P-C4' energy: -92.529
flat angles P-C4'-P energy: -68.464
tors. eta vs tors. theta energy: -130.021
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1495.467499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.467499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.359182 (E_RNA)
where:
Base-Base interactions energy: -1031.774
where: short stacking energy: -445.084
Base-Backbone interact. energy: -2.783
local terms energy: -463.802330
where:
bonds (distance) C4'-P energy: -81.683
bonds (distance) P-C4' energy: -90.332
flat angles C4'-P-C4' energy: -90.446
flat angles P-C4'-P energy: -67.363
tors. eta vs tors. theta energy: -133.979
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1408.931785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.931785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.468419 (E_RNA)
where:
Base-Base interactions energy: -988.430
where: short stacking energy: -420.640
Base-Backbone interact. energy: -0.074
local terms energy: -423.964188
where:
bonds (distance) C4'-P energy: -73.773
bonds (distance) P-C4' energy: -90.058
flat angles C4'-P-C4' energy: -80.111
flat angles P-C4'-P energy: -57.856
tors. eta vs tors. theta energy: -122.166
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -1387.384563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.384563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.489510 (E_RNA)
where:
Base-Base interactions energy: -986.782
where: short stacking energy: -423.001
Base-Backbone interact. energy: -1.026
local terms energy: -401.681551
where:
bonds (distance) C4'-P energy: -68.256
bonds (distance) P-C4' energy: -77.514
flat angles C4'-P-C4' energy: -88.974
flat angles P-C4'-P energy: -57.818
tors. eta vs tors. theta energy: -109.120
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -1301.020200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.020200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.904550 (E_RNA)
where:
Base-Base interactions energy: -905.235
where: short stacking energy: -363.436
Base-Backbone interact. energy: -2.699
local terms energy: -395.970317
where:
bonds (distance) C4'-P energy: -74.220
bonds (distance) P-C4' energy: -77.164
flat angles C4'-P-C4' energy: -85.725
flat angles P-C4'-P energy: -63.865
tors. eta vs tors. theta energy: -94.995
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -1248.764331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.764331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.197544 (E_RNA)
where:
Base-Base interactions energy: -878.009
where: short stacking energy: -379.789
Base-Backbone interact. energy: -0.549
local terms energy: -373.639654
where:
bonds (distance) C4'-P energy: -72.497
bonds (distance) P-C4' energy: -74.633
flat angles C4'-P-C4' energy: -76.257
flat angles P-C4'-P energy: -51.642
tors. eta vs tors. theta energy: -98.611
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -1256.527542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.527542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.024480 (E_RNA)
where:
Base-Base interactions energy: -876.247
where: short stacking energy: -377.845
Base-Backbone interact. energy: -2.288
local terms energy: -388.489156
where:
bonds (distance) C4'-P energy: -69.316
bonds (distance) P-C4' energy: -69.304
flat angles C4'-P-C4' energy: -87.779
flat angles P-C4'-P energy: -56.843
tors. eta vs tors. theta energy: -105.248
Dist. restrs. and SS energy: 10.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1675.191305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.191305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.001072 (E_RNA)
where:
Base-Base interactions energy: -1179.059
where: short stacking energy: -492.420
Base-Backbone interact. energy: 0.040
local terms energy: -498.981323
where:
bonds (distance) C4'-P energy: -79.366
bonds (distance) P-C4' energy: -105.086
flat angles C4'-P-C4' energy: -102.429
flat angles P-C4'-P energy: -71.945
tors. eta vs tors. theta energy: -140.156
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1672.648680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.648680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.533480 (E_RNA)
where:
Base-Base interactions energy: -1161.667
where: short stacking energy: -491.890
Base-Backbone interact. energy: -1.756
local terms energy: -511.110530
where:
bonds (distance) C4'-P energy: -95.768
bonds (distance) P-C4' energy: -97.411
flat angles C4'-P-C4' energy: -106.747
flat angles P-C4'-P energy: -65.109
tors. eta vs tors. theta energy: -146.075
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1584.676264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.676264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.122543 (E_RNA)
where:
Base-Base interactions energy: -1121.376
where: short stacking energy: -479.519
Base-Backbone interact. energy: 1.935
local terms energy: -466.682056
where:
bonds (distance) C4'-P energy: -81.934
bonds (distance) P-C4' energy: -84.617
flat angles C4'-P-C4' energy: -99.864
flat angles P-C4'-P energy: -59.335
tors. eta vs tors. theta energy: -140.932
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1537.935090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.935090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.595123 (E_RNA)
where:
Base-Base interactions energy: -1088.046
where: short stacking energy: -453.920
Base-Backbone interact. energy: -1.818
local terms energy: -449.731348
where:
bonds (distance) C4'-P energy: -76.985
bonds (distance) P-C4' energy: -80.017
flat angles C4'-P-C4' energy: -92.747
flat angles P-C4'-P energy: -64.180
tors. eta vs tors. theta energy: -135.803
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1490.447936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.895836 (E_RNA)
where:
Base-Base interactions energy: -1031.259
where: short stacking energy: -450.268
Base-Backbone interact. energy: -1.039
local terms energy: -460.597112
where:
bonds (distance) C4'-P energy: -80.467
bonds (distance) P-C4' energy: -77.071
flat angles C4'-P-C4' energy: -105.885
flat angles P-C4'-P energy: -63.354
tors. eta vs tors. theta energy: -133.820
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1434.111420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.111420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.084877 (E_RNA)
where:
Base-Base interactions energy: -1008.997
where: short stacking energy: -430.683
Base-Backbone interact. energy: -2.234
local terms energy: -423.853920
where:
bonds (distance) C4'-P energy: -80.021
bonds (distance) P-C4' energy: -78.185
flat angles C4'-P-C4' energy: -92.594
flat angles P-C4'-P energy: -56.350
tors. eta vs tors. theta energy: -116.703
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1370.160829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.160829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.439440 (E_RNA)
where:
Base-Base interactions energy: -962.557
where: short stacking energy: -405.687
Base-Backbone interact. energy: -2.979
local terms energy: -406.903636
where:
bonds (distance) C4'-P energy: -69.287
bonds (distance) P-C4' energy: -68.301
flat angles C4'-P-C4' energy: -96.816
flat angles P-C4'-P energy: -60.402
tors. eta vs tors. theta energy: -112.098
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1301.499849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.499849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.992783 (E_RNA)
where:
Base-Base interactions energy: -905.389
where: short stacking energy: -368.592
Base-Backbone interact. energy: -3.418
local terms energy: -395.186683
where:
bonds (distance) C4'-P energy: -75.871
bonds (distance) P-C4' energy: -72.036
flat angles C4'-P-C4' energy: -82.794
flat angles P-C4'-P energy: -59.093
tors. eta vs tors. theta energy: -105.393
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -1233.875967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.875967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.767586 (E_RNA)
where:
Base-Base interactions energy: -869.232
where: short stacking energy: -339.876
Base-Backbone interact. energy: -1.328
local terms energy: -366.208177
where:
bonds (distance) C4'-P energy: -78.374
bonds (distance) P-C4' energy: -75.783
flat angles C4'-P-C4' energy: -69.498
flat angles P-C4'-P energy: -50.181
tors. eta vs tors. theta energy: -92.372
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -1199.715544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.715544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.431856 (E_RNA)
where:
Base-Base interactions energy: -851.598
where: short stacking energy: -347.569
Base-Backbone interact. energy: -1.747
local terms energy: -360.086292
where:
bonds (distance) C4'-P energy: -67.174
bonds (distance) P-C4' energy: -73.886
flat angles C4'-P-C4' energy: -80.786
flat angles P-C4'-P energy: -46.092
tors. eta vs tors. theta energy: -92.148
Dist. restrs. and SS energy: 13.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1684.817269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.805354 (E_RNA)
where:
Base-Base interactions energy: -1177.489
where: short stacking energy: -509.333
Base-Backbone interact. energy: -1.083
local terms energy: -508.233696
where:
bonds (distance) C4'-P energy: -89.018
bonds (distance) P-C4' energy: -95.442
flat angles C4'-P-C4' energy: -107.190
flat angles P-C4'-P energy: -66.561
tors. eta vs tors. theta energy: -150.023
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1677.412590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.412590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.045591 (E_RNA)
where:
Base-Base interactions energy: -1177.163
where: short stacking energy: -508.201
Base-Backbone interact. energy: -1.812
local terms energy: -501.070248
where:
bonds (distance) C4'-P energy: -88.565
bonds (distance) P-C4' energy: -95.988
flat angles C4'-P-C4' energy: -101.809
flat angles P-C4'-P energy: -70.952
tors. eta vs tors. theta energy: -143.756
Dist. restrs. and SS energy: 2.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1600.555598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.555598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.874694 (E_RNA)
where:
Base-Base interactions energy: -1136.449
where: short stacking energy: -495.125
Base-Backbone interact. energy: 0.380
local terms energy: -465.805746
where:
bonds (distance) C4'-P energy: -69.662
bonds (distance) P-C4' energy: -88.062
flat angles C4'-P-C4' energy: -98.927
flat angles P-C4'-P energy: -66.068
tors. eta vs tors. theta energy: -143.088
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1496.891454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.891454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.929616 (E_RNA)
where:
Base-Base interactions energy: -1052.433
where: short stacking energy: -448.823
Base-Backbone interact. energy: -0.044
local terms energy: -446.452126
where:
bonds (distance) C4'-P energy: -84.903
bonds (distance) P-C4' energy: -76.989
flat angles C4'-P-C4' energy: -100.715
flat angles P-C4'-P energy: -64.613
tors. eta vs tors. theta energy: -119.231
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1467.258666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.258666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.466051 (E_RNA)
where:
Base-Base interactions energy: -1028.285
where: short stacking energy: -437.750
Base-Backbone interact. energy: 1.955
local terms energy: -442.135891
where:
bonds (distance) C4'-P energy: -75.847
bonds (distance) P-C4' energy: -91.991
flat angles C4'-P-C4' energy: -98.170
flat angles P-C4'-P energy: -51.884
tors. eta vs tors. theta energy: -124.244
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -1429.101506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.591795 (E_RNA)
where:
Base-Base interactions energy: -1007.811
where: short stacking energy: -446.779
Base-Backbone interact. energy: 2.205
local terms energy: -424.985401
where:
bonds (distance) C4'-P energy: -82.049
bonds (distance) P-C4' energy: -69.368
flat angles C4'-P-C4' energy: -94.525
flat angles P-C4'-P energy: -47.208
tors. eta vs tors. theta energy: -131.836
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -1373.877376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.877376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.655376 (E_RNA)
where:
Base-Base interactions energy: -967.529
where: short stacking energy: -405.395
Base-Backbone interact. energy: -0.341
local terms energy: -407.786078
where:
bonds (distance) C4'-P energy: -81.504
bonds (distance) P-C4' energy: -74.589
flat angles C4'-P-C4' energy: -86.407
flat angles P-C4'-P energy: -58.090
tors. eta vs tors. theta energy: -107.196
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -1330.353804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.353804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.138656 (E_RNA)
where:
Base-Base interactions energy: -925.575
where: short stacking energy: -379.876
Base-Backbone interact. energy: 0.899
local terms energy: -407.463383
where:
bonds (distance) C4'-P energy: -77.603
bonds (distance) P-C4' energy: -81.649
flat angles C4'-P-C4' energy: -91.159
flat angles P-C4'-P energy: -52.692
tors. eta vs tors. theta energy: -104.360
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -1241.704930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.704930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.331379 (E_RNA)
where:
Base-Base interactions energy: -868.731
where: short stacking energy: -381.593
Base-Backbone interact. energy: -3.031
local terms energy: -376.568600
where:
bonds (distance) C4'-P energy: -77.196
bonds (distance) P-C4' energy: -68.515
flat angles C4'-P-C4' energy: -81.862
flat angles P-C4'-P energy: -54.673
tors. eta vs tors. theta energy: -94.322
Dist. restrs. and SS energy: 6.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -1191.840872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.840872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.885237 (E_RNA)
where:
Base-Base interactions energy: -853.276
where: short stacking energy: -337.095
Base-Backbone interact. energy: -1.122
local terms energy: -344.487521
where:
bonds (distance) C4'-P energy: -65.315
bonds (distance) P-C4' energy: -79.461
flat angles C4'-P-C4' energy: -87.429
flat angles P-C4'-P energy: -35.150
tors. eta vs tors. theta energy: -77.133
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1670.760299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.760299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.927819 (E_RNA)
where:
Base-Base interactions energy: -1166.008
where: short stacking energy: -501.351
Base-Backbone interact. energy: -1.616
local terms energy: -504.303310
where:
bonds (distance) C4'-P energy: -96.895
bonds (distance) P-C4' energy: -73.619
flat angles C4'-P-C4' energy: -111.324
flat angles P-C4'-P energy: -77.789
tors. eta vs tors. theta energy: -144.676
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1669.228519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.228519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.049955 (E_RNA)
where:
Base-Base interactions energy: -1165.836
where: short stacking energy: -507.597
Base-Backbone interact. energy: -2.177
local terms energy: -502.036924
where:
bonds (distance) C4'-P energy: -91.925
bonds (distance) P-C4' energy: -88.952
flat angles C4'-P-C4' energy: -113.902
flat angles P-C4'-P energy: -62.915
tors. eta vs tors. theta energy: -144.343
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1590.613535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.613535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.151657 (E_RNA)
where:
Base-Base interactions energy: -1109.140
where: short stacking energy: -468.431
Base-Backbone interact. energy: -0.206
local terms energy: -483.805288
where:
bonds (distance) C4'-P energy: -97.338
bonds (distance) P-C4' energy: -82.907
flat angles C4'-P-C4' energy: -94.699
flat angles P-C4'-P energy: -70.400
tors. eta vs tors. theta energy: -138.461
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1538.576966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.576966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.379771 (E_RNA)
where:
Base-Base interactions energy: -1084.960
where: short stacking energy: -472.505
Base-Backbone interact. energy: -0.988
local terms energy: -454.432051
where:
bonds (distance) C4'-P energy: -86.849
bonds (distance) P-C4' energy: -80.684
flat angles C4'-P-C4' energy: -98.909
flat angles P-C4'-P energy: -54.805
tors. eta vs tors. theta energy: -133.186
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1493.414950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.414950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.980040 (E_RNA)
where:
Base-Base interactions energy: -1049.673
where: short stacking energy: -452.014
Base-Backbone interact. energy: -1.066
local terms energy: -445.241157
where:
bonds (distance) C4'-P energy: -64.646
bonds (distance) P-C4' energy: -89.351
flat angles C4'-P-C4' energy: -97.059
flat angles P-C4'-P energy: -63.723
tors. eta vs tors. theta energy: -130.462
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1415.137772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.137772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.912066 (E_RNA)
where:
Base-Base interactions energy: -984.360
where: short stacking energy: -422.585
Base-Backbone interact. energy: 0.059
local terms energy: -432.610531
where:
bonds (distance) C4'-P energy: -76.021
bonds (distance) P-C4' energy: -83.815
flat angles C4'-P-C4' energy: -95.359
flat angles P-C4'-P energy: -60.726
tors. eta vs tors. theta energy: -116.690
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -1362.763985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.763985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.896977 (E_RNA)
where:
Base-Base interactions energy: -963.260
where: short stacking energy: -403.008
Base-Backbone interact. energy: -2.273
local terms energy: -399.363457
where:
bonds (distance) C4'-P energy: -81.762
bonds (distance) P-C4' energy: -77.575
flat angles C4'-P-C4' energy: -83.380
flat angles P-C4'-P energy: -46.285
tors. eta vs tors. theta energy: -110.360
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -1340.949136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.949136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.649095 (E_RNA)
where:
Base-Base interactions energy: -967.068
where: short stacking energy: -403.600
Base-Backbone interact. energy: -0.705
local terms energy: -375.875664
where:
bonds (distance) C4'-P energy: -59.401
bonds (distance) P-C4' energy: -69.520
flat angles C4'-P-C4' energy: -90.604
flat angles P-C4'-P energy: -46.247
tors. eta vs tors. theta energy: -110.103
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -1246.500783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.500783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.342904 (E_RNA)
where:
Base-Base interactions energy: -876.499
where: short stacking energy: -383.608
Base-Backbone interact. energy: -1.962
local terms energy: -375.882124
where:
bonds (distance) C4'-P energy: -77.410
bonds (distance) P-C4' energy: -65.505
flat angles C4'-P-C4' energy: -84.354
flat angles P-C4'-P energy: -49.237
tors. eta vs tors. theta energy: -99.376
Dist. restrs. and SS energy: 7.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -1243.007619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.685197 (E_RNA)
where:
Base-Base interactions energy: -875.171
where: short stacking energy: -347.030
Base-Backbone interact. energy: 3.037
local terms energy: -374.551803
where:
bonds (distance) C4'-P energy: -70.107
bonds (distance) P-C4' energy: -71.384
flat angles C4'-P-C4' energy: -92.679
flat angles P-C4'-P energy: -53.248
tors. eta vs tors. theta energy: -87.135
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1706.421248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.421248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.148054 (E_RNA)
where:
Base-Base interactions energy: -1219.697
where: short stacking energy: -528.316
Base-Backbone interact. energy: -2.526
local terms energy: -485.925382
where:
bonds (distance) C4'-P energy: -80.303
bonds (distance) P-C4' energy: -85.088
flat angles C4'-P-C4' energy: -110.721
flat angles P-C4'-P energy: -63.528
tors. eta vs tors. theta energy: -146.286
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1637.406645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.406645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.959806 (E_RNA)
where:
Base-Base interactions energy: -1153.191
where: short stacking energy: -497.148
Base-Backbone interact. energy: -2.472
local terms energy: -483.296213
where:
bonds (distance) C4'-P energy: -81.149
bonds (distance) P-C4' energy: -90.132
flat angles C4'-P-C4' energy: -103.191
flat angles P-C4'-P energy: -61.843
tors. eta vs tors. theta energy: -146.981
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1623.476340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.476340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.470764 (E_RNA)
where:
Base-Base interactions energy: -1124.182
where: short stacking energy: -501.305
Base-Backbone interact. energy: -2.238
local terms energy: -498.050587
where:
bonds (distance) C4'-P energy: -82.975
bonds (distance) P-C4' energy: -80.305
flat angles C4'-P-C4' energy: -105.517
flat angles P-C4'-P energy: -73.788
tors. eta vs tors. theta energy: -155.464
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1515.594828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.594828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.038361 (E_RNA)
where:
Base-Base interactions energy: -1051.354
where: short stacking energy: -466.453
Base-Backbone interact. energy: 2.765
local terms energy: -468.449007
where:
bonds (distance) C4'-P energy: -89.087
bonds (distance) P-C4' energy: -83.802
flat angles C4'-P-C4' energy: -95.824
flat angles P-C4'-P energy: -73.302
tors. eta vs tors. theta energy: -126.434
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1491.844816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.844816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.215010 (E_RNA)
where:
Base-Base interactions energy: -1030.862
where: short stacking energy: -444.772
Base-Backbone interact. energy: -3.751
local terms energy: -459.602457
where:
bonds (distance) C4'-P energy: -79.614
bonds (distance) P-C4' energy: -81.918
flat angles C4'-P-C4' energy: -103.435
flat angles P-C4'-P energy: -63.568
tors. eta vs tors. theta energy: -131.068
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -1408.076635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.076635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.058654 (E_RNA)
where:
Base-Base interactions energy: -977.187
where: short stacking energy: -402.858
Base-Backbone interact. energy: -1.431
local terms energy: -431.440466
where:
bonds (distance) C4'-P energy: -72.677
bonds (distance) P-C4' energy: -88.836
flat angles C4'-P-C4' energy: -99.119
flat angles P-C4'-P energy: -59.379
tors. eta vs tors. theta energy: -111.429
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -1409.309676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.309676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.901998 (E_RNA)
where:
Base-Base interactions energy: -996.837
where: short stacking energy: -415.261
Base-Backbone interact. energy: -0.498
local terms energy: -413.567112
where:
bonds (distance) C4'-P energy: -70.098
bonds (distance) P-C4' energy: -84.368
flat angles C4'-P-C4' energy: -91.748
flat angles P-C4'-P energy: -49.617
tors. eta vs tors. theta energy: -117.736
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -1348.668334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.668334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.932288 (E_RNA)
where:
Base-Base interactions energy: -953.652
where: short stacking energy: -395.809
Base-Backbone interact. energy: -2.038
local terms energy: -397.241860
where:
bonds (distance) C4'-P energy: -64.873
bonds (distance) P-C4' energy: -68.609
flat angles C4'-P-C4' energy: -97.647
flat angles P-C4'-P energy: -59.892
tors. eta vs tors. theta energy: -106.222
Dist. restrs. and SS energy: 4.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -1253.692702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.692702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.549791 (E_RNA)
where:
Base-Base interactions energy: -881.688
where: short stacking energy: -370.469
Base-Backbone interact. energy: 3.107
local terms energy: -386.968357
where:
bonds (distance) C4'-P energy: -75.666
bonds (distance) P-C4' energy: -74.868
flat angles C4'-P-C4' energy: -86.417
flat angles P-C4'-P energy: -59.028
tors. eta vs tors. theta energy: -90.989
Dist. restrs. and SS energy: 11.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -1264.387887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.387887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.288917 (E_RNA)
where:
Base-Base interactions energy: -888.504
where: short stacking energy: -367.465
Base-Backbone interact. energy: 1.670
local terms energy: -380.455275
where:
bonds (distance) C4'-P energy: -67.080
bonds (distance) P-C4' energy: -69.989
flat angles C4'-P-C4' energy: -90.796
flat angles P-C4'-P energy: -49.182
tors. eta vs tors. theta energy: -103.409
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1723.370761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.370761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.891080 (E_RNA)
where:
Base-Base interactions energy: -1205.249
where: short stacking energy: -508.465
Base-Backbone interact. energy: -1.098
local terms energy: -519.544637
where:
bonds (distance) C4'-P energy: -106.331
bonds (distance) P-C4' energy: -89.014
flat angles C4'-P-C4' energy: -107.509
flat angles P-C4'-P energy: -73.294
tors. eta vs tors. theta energy: -143.397
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1617.202402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.202402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.954149 (E_RNA)
where:
Base-Base interactions energy: -1136.060
where: short stacking energy: -504.901
Base-Backbone interact. energy: -0.931
local terms energy: -481.962730
where:
bonds (distance) C4'-P energy: -79.964
bonds (distance) P-C4' energy: -84.675
flat angles C4'-P-C4' energy: -99.626
flat angles P-C4'-P energy: -75.849
tors. eta vs tors. theta energy: -141.850
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1618.750392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.619963 (E_RNA)
where:
Base-Base interactions energy: -1128.811
where: short stacking energy: -478.518
Base-Backbone interact. energy: -2.507
local terms energy: -489.301106
where:
bonds (distance) C4'-P energy: -83.485
bonds (distance) P-C4' energy: -94.417
flat angles C4'-P-C4' energy: -100.537
flat angles P-C4'-P energy: -73.382
tors. eta vs tors. theta energy: -137.480
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1528.224309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.224309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.841746 (E_RNA)
where:
Base-Base interactions energy: -1080.938
where: short stacking energy: -475.177
Base-Backbone interact. energy: -0.442
local terms energy: -449.461818
where:
bonds (distance) C4'-P energy: -102.316
bonds (distance) P-C4' energy: -69.793
flat angles C4'-P-C4' energy: -100.263
flat angles P-C4'-P energy: -57.555
tors. eta vs tors. theta energy: -119.534
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1485.985138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.564401 (E_RNA)
where:
Base-Base interactions energy: -1036.859
where: short stacking energy: -442.433
Base-Backbone interact. energy: -2.026
local terms energy: -448.679291
where:
bonds (distance) C4'-P energy: -94.280
bonds (distance) P-C4' energy: -79.577
flat angles C4'-P-C4' energy: -94.680
flat angles P-C4'-P energy: -61.308
tors. eta vs tors. theta energy: -118.834
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1392.711484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.711484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.213769 (E_RNA)
where:
Base-Base interactions energy: -985.541
where: short stacking energy: -426.381
Base-Backbone interact. energy: -1.330
local terms energy: -408.343141
where:
bonds (distance) C4'-P energy: -71.556
bonds (distance) P-C4' energy: -69.467
flat angles C4'-P-C4' energy: -97.050
flat angles P-C4'-P energy: -56.354
tors. eta vs tors. theta energy: -113.916
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -1391.623753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.623753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.949470 (E_RNA)
where:
Base-Base interactions energy: -997.663
where: short stacking energy: -441.505
Base-Backbone interact. energy: 4.838
local terms energy: -403.124007
where:
bonds (distance) C4'-P energy: -64.886
bonds (distance) P-C4' energy: -74.459
flat angles C4'-P-C4' energy: -84.450
flat angles P-C4'-P energy: -63.848
tors. eta vs tors. theta energy: -115.480
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -1339.387221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.387221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.062285 (E_RNA)
where:
Base-Base interactions energy: -940.968
where: short stacking energy: -389.713
Base-Backbone interact. energy: -0.869
local terms energy: -400.225120
where:
bonds (distance) C4'-P energy: -70.519
bonds (distance) P-C4' energy: -68.114
flat angles C4'-P-C4' energy: -90.483
flat angles P-C4'-P energy: -54.655
tors. eta vs tors. theta energy: -116.454
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -1276.990946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.990946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.301760 (E_RNA)
where:
Base-Base interactions energy: -878.554
where: short stacking energy: -353.804
Base-Backbone interact. energy: -0.661
local terms energy: -400.086602
where:
bonds (distance) C4'-P energy: -76.149
bonds (distance) P-C4' energy: -79.355
flat angles C4'-P-C4' energy: -92.193
flat angles P-C4'-P energy: -51.718
tors. eta vs tors. theta energy: -100.672
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -1204.566632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.566632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.581515 (E_RNA)
where:
Base-Base interactions energy: -843.513
where: short stacking energy: -336.059
Base-Backbone interact. energy: -3.239
local terms energy: -363.828770
where:
bonds (distance) C4'-P energy: -69.956
bonds (distance) P-C4' energy: -76.177
flat angles C4'-P-C4' energy: -85.187
flat angles P-C4'-P energy: -40.654
tors. eta vs tors. theta energy: -91.855
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1716.596236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.596236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.351490 (E_RNA)
where:
Base-Base interactions energy: -1217.333
where: short stacking energy: -502.534
Base-Backbone interact. energy: -0.160
local terms energy: -500.858989
where:
bonds (distance) C4'-P energy: -100.440
bonds (distance) P-C4' energy: -93.089
flat angles C4'-P-C4' energy: -109.319
flat angles P-C4'-P energy: -56.306
tors. eta vs tors. theta energy: -141.705
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1610.015607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.015607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.670385 (E_RNA)
where:
Base-Base interactions energy: -1135.708
where: short stacking energy: -492.760
Base-Backbone interact. energy: -2.615
local terms energy: -473.347494
where:
bonds (distance) C4'-P energy: -84.012
bonds (distance) P-C4' energy: -82.864
flat angles C4'-P-C4' energy: -93.678
flat angles P-C4'-P energy: -68.413
tors. eta vs tors. theta energy: -144.381
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1616.080638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.080638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.356261 (E_RNA)
where:
Base-Base interactions energy: -1113.054
where: short stacking energy: -477.945
Base-Backbone interact. energy: -2.533
local terms energy: -502.769277
where:
bonds (distance) C4'-P energy: -88.505
bonds (distance) P-C4' energy: -89.404
flat angles C4'-P-C4' energy: -106.512
flat angles P-C4'-P energy: -72.401
tors. eta vs tors. theta energy: -145.947
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1537.537767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.537767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.086381 (E_RNA)
where:
Base-Base interactions energy: -1058.437
where: short stacking energy: -456.820
Base-Backbone interact. energy: -0.423
local terms energy: -480.226663
where:
bonds (distance) C4'-P energy: -82.125
bonds (distance) P-C4' energy: -102.677
flat angles C4'-P-C4' energy: -100.442
flat angles P-C4'-P energy: -64.447
tors. eta vs tors. theta energy: -130.536
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1497.247195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.247195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.739456 (E_RNA)
where:
Base-Base interactions energy: -1044.028
where: short stacking energy: -451.487
Base-Backbone interact. energy: -1.909
local terms energy: -454.802194
where:
bonds (distance) C4'-P energy: -90.478
bonds (distance) P-C4' energy: -89.982
flat angles C4'-P-C4' energy: -98.147
flat angles P-C4'-P energy: -57.947
tors. eta vs tors. theta energy: -118.248
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1390.189100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.189100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.303608 (E_RNA)
where:
Base-Base interactions energy: -954.356
where: short stacking energy: -391.442
Base-Backbone interact. energy: -0.600
local terms energy: -439.347798
where:
bonds (distance) C4'-P energy: -81.874
bonds (distance) P-C4' energy: -79.795
flat angles C4'-P-C4' energy: -87.941
flat angles P-C4'-P energy: -76.095
tors. eta vs tors. theta energy: -113.643
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -1348.464468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.464468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.757158 (E_RNA)
where:
Base-Base interactions energy: -943.936
where: short stacking energy: -415.061
Base-Backbone interact. energy: -0.793
local terms energy: -406.028402
where:
bonds (distance) C4'-P energy: -68.671
bonds (distance) P-C4' energy: -77.262
flat angles C4'-P-C4' energy: -96.692
flat angles P-C4'-P energy: -54.226
tors. eta vs tors. theta energy: -109.177
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1378.733157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.753300 (E_RNA)
where:
Base-Base interactions energy: -990.190
where: short stacking energy: -405.968
Base-Backbone interact. energy: -2.390
local terms energy: -388.173591
where:
bonds (distance) C4'-P energy: -57.006
bonds (distance) P-C4' energy: -81.680
flat angles C4'-P-C4' energy: -85.281
flat angles P-C4'-P energy: -56.020
tors. eta vs tors. theta energy: -108.187
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -1276.962319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.962319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.529529 (E_RNA)
where:
Base-Base interactions energy: -899.366
where: short stacking energy: -365.526
Base-Backbone interact. energy: 0.499
local terms energy: -380.662066
where:
bonds (distance) C4'-P energy: -86.704
bonds (distance) P-C4' energy: -80.149
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -48.636
tors. eta vs tors. theta energy: -94.112
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -1206.911434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.653165 (E_RNA)
where:
Base-Base interactions energy: -849.472
where: short stacking energy: -341.912
Base-Backbone interact. energy: 0.907
local terms energy: -364.087954
where:
bonds (distance) C4'-P energy: -61.258
bonds (distance) P-C4' energy: -60.212
flat angles C4'-P-C4' energy: -85.303
flat angles P-C4'-P energy: -53.516
tors. eta vs tors. theta energy: -103.799
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1697.770834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.770834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.340498 (E_RNA)
where:
Base-Base interactions energy: -1198.698
where: short stacking energy: -507.992
Base-Backbone interact. energy: -1.588
local terms energy: -500.054183
where:
bonds (distance) C4'-P energy: -88.324
bonds (distance) P-C4' energy: -94.740
flat angles C4'-P-C4' energy: -108.286
flat angles P-C4'-P energy: -64.574
tors. eta vs tors. theta energy: -144.130
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1624.356703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.356703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.068820 (E_RNA)
where:
Base-Base interactions energy: -1148.991
where: short stacking energy: -493.578
Base-Backbone interact. energy: -1.481
local terms energy: -475.596359
where:
bonds (distance) C4'-P energy: -80.148
bonds (distance) P-C4' energy: -88.178
flat angles C4'-P-C4' energy: -97.645
flat angles P-C4'-P energy: -66.447
tors. eta vs tors. theta energy: -143.178
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1600.616157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.616157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.548222 (E_RNA)
where:
Base-Base interactions energy: -1116.941
where: short stacking energy: -490.154
Base-Backbone interact. energy: -1.899
local terms energy: -484.708202
where:
bonds (distance) C4'-P energy: -86.734
bonds (distance) P-C4' energy: -90.738
flat angles C4'-P-C4' energy: -96.352
flat angles P-C4'-P energy: -72.214
tors. eta vs tors. theta energy: -138.669
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1557.744270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.744270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.246392 (E_RNA)
where:
Base-Base interactions energy: -1085.660
where: short stacking energy: -477.038
Base-Backbone interact. energy: -1.361
local terms energy: -474.225585
where:
bonds (distance) C4'-P energy: -85.659
bonds (distance) P-C4' energy: -81.627
flat angles C4'-P-C4' energy: -103.845
flat angles P-C4'-P energy: -67.627
tors. eta vs tors. theta energy: -135.467
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1469.688268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.895256 (E_RNA)
where:
Base-Base interactions energy: -1022.249
where: short stacking energy: -430.925
Base-Backbone interact. energy: 0.449
local terms energy: -450.095128
where:
bonds (distance) C4'-P energy: -86.783
bonds (distance) P-C4' energy: -87.442
flat angles C4'-P-C4' energy: -89.248
flat angles P-C4'-P energy: -62.399
tors. eta vs tors. theta energy: -124.223
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -1404.477259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.477259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.974199 (E_RNA)
where:
Base-Base interactions energy: -988.959
where: short stacking energy: -438.775
Base-Backbone interact. energy: -1.761
local terms energy: -415.254498
where:
bonds (distance) C4'-P energy: -57.969
bonds (distance) P-C4' energy: -74.958
flat angles C4'-P-C4' energy: -93.070
flat angles P-C4'-P energy: -66.067
tors. eta vs tors. theta energy: -123.191
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1352.268707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.268707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.632696 (E_RNA)
where:
Base-Base interactions energy: -933.744
where: short stacking energy: -389.129
Base-Backbone interact. energy: -1.183
local terms energy: -419.705417
where:
bonds (distance) C4'-P energy: -82.016
bonds (distance) P-C4' energy: -71.361
flat angles C4'-P-C4' energy: -86.565
flat angles P-C4'-P energy: -71.869
tors. eta vs tors. theta energy: -107.895
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -1319.484382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.484382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.611857 (E_RNA)
where:
Base-Base interactions energy: -937.476
where: short stacking energy: -378.434
Base-Backbone interact. energy: -0.890
local terms energy: -382.245054
where:
bonds (distance) C4'-P energy: -74.935
bonds (distance) P-C4' energy: -75.853
flat angles C4'-P-C4' energy: -87.367
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -101.256
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -1307.411876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.411876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.123181 (E_RNA)
where:
Base-Base interactions energy: -909.713
where: short stacking energy: -369.285
Base-Backbone interact. energy: -1.599
local terms energy: -400.810504
where:
bonds (distance) C4'-P energy: -83.073
bonds (distance) P-C4' energy: -78.506
flat angles C4'-P-C4' energy: -85.021
flat angles P-C4'-P energy: -53.759
tors. eta vs tors. theta energy: -100.451
Dist. restrs. and SS energy: 4.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -1281.792140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.792140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.101066 (E_RNA)
where:
Base-Base interactions energy: -936.031
where: short stacking energy: -392.685
Base-Backbone interact. energy: -1.304
local terms energy: -347.766678
where:
bonds (distance) C4'-P energy: -59.762
bonds (distance) P-C4' energy: -66.663
flat angles C4'-P-C4' energy: -80.736
flat angles P-C4'-P energy: -37.322
tors. eta vs tors. theta energy: -103.283
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1711.384460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.384460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.893728 (E_RNA)
where:
Base-Base interactions energy: -1206.384
where: short stacking energy: -521.339
Base-Backbone interact. energy: -3.851
local terms energy: -502.659058
where:
bonds (distance) C4'-P energy: -95.141
bonds (distance) P-C4' energy: -86.720
flat angles C4'-P-C4' energy: -102.998
flat angles P-C4'-P energy: -69.360
tors. eta vs tors. theta energy: -148.440
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1629.474751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.474751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.642408 (E_RNA)
where:
Base-Base interactions energy: -1152.901
where: short stacking energy: -505.291
Base-Backbone interact. energy: -1.132
local terms energy: -477.608694
where:
bonds (distance) C4'-P energy: -77.085
bonds (distance) P-C4' energy: -92.977
flat angles C4'-P-C4' energy: -94.569
flat angles P-C4'-P energy: -68.894
tors. eta vs tors. theta energy: -144.084
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1594.360997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.096278 (E_RNA)
where:
Base-Base interactions energy: -1107.298
where: short stacking energy: -491.357
Base-Backbone interact. energy: -1.100
local terms energy: -487.698192
where:
bonds (distance) C4'-P energy: -91.632
bonds (distance) P-C4' energy: -94.037
flat angles C4'-P-C4' energy: -102.652
flat angles P-C4'-P energy: -65.193
tors. eta vs tors. theta energy: -134.185
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1527.751382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.751382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.283431 (E_RNA)
where:
Base-Base interactions energy: -1084.861
where: short stacking energy: -473.765
Base-Backbone interact. energy: -0.565
local terms energy: -443.858044
where:
bonds (distance) C4'-P energy: -75.623
bonds (distance) P-C4' energy: -83.899
flat angles C4'-P-C4' energy: -90.595
flat angles P-C4'-P energy: -60.874
tors. eta vs tors. theta energy: -132.868
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1474.806396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.806396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.340184 (E_RNA)
where:
Base-Base interactions energy: -1032.518
where: short stacking energy: -457.716
Base-Backbone interact. energy: -1.826
local terms energy: -443.996603
where:
bonds (distance) C4'-P energy: -78.700
bonds (distance) P-C4' energy: -70.729
flat angles C4'-P-C4' energy: -91.962
flat angles P-C4'-P energy: -65.986
tors. eta vs tors. theta energy: -136.620
Dist. restrs. and SS energy: 3.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1461.493459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.493459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.855202 (E_RNA)
where:
Base-Base interactions energy: -1023.763
where: short stacking energy: -440.059
Base-Backbone interact. energy: 0.114
local terms energy: -439.205411
where:
bonds (distance) C4'-P energy: -89.921
bonds (distance) P-C4' energy: -80.270
flat angles C4'-P-C4' energy: -89.907
flat angles P-C4'-P energy: -58.499
tors. eta vs tors. theta energy: -120.608
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -1370.800475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.800475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.662414 (E_RNA)
where:
Base-Base interactions energy: -957.412
where: short stacking energy: -410.109
Base-Backbone interact. energy: -0.902
local terms energy: -414.348716
where:
bonds (distance) C4'-P energy: -67.890
bonds (distance) P-C4' energy: -74.864
flat angles C4'-P-C4' energy: -98.668
flat angles P-C4'-P energy: -54.566
tors. eta vs tors. theta energy: -118.360
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1318.698854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.698854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.735922 (E_RNA)
where:
Base-Base interactions energy: -904.571
where: short stacking energy: -398.702
Base-Backbone interact. energy: -0.865
local terms energy: -414.299626
where:
bonds (distance) C4'-P energy: -69.461
bonds (distance) P-C4' energy: -81.655
flat angles C4'-P-C4' energy: -86.328
flat angles P-C4'-P energy: -58.441
tors. eta vs tors. theta energy: -118.415
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -1278.123961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.123961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.770892 (E_RNA)
where:
Base-Base interactions energy: -901.013
where: short stacking energy: -372.215
Base-Backbone interact. energy: -1.495
local terms energy: -381.263241
where:
bonds (distance) C4'-P energy: -60.389
bonds (distance) P-C4' energy: -85.847
flat angles C4'-P-C4' energy: -79.563
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -105.848
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -1274.774744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.764311 (E_RNA)
where:
Base-Base interactions energy: -900.323
where: short stacking energy: -382.926
Base-Backbone interact. energy: -1.233
local terms energy: -376.208154
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -68.425
flat angles C4'-P-C4' energy: -88.439
flat angles P-C4'-P energy: -54.266
tors. eta vs tors. theta energy: -101.627
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1706.085851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.085851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.433584 (E_RNA)
where:
Base-Base interactions energy: -1218.535
where: short stacking energy: -508.827
Base-Backbone interact. energy: 0.307
local terms energy: -490.205917
where:
bonds (distance) C4'-P energy: -79.605
bonds (distance) P-C4' energy: -91.336
flat angles C4'-P-C4' energy: -102.384
flat angles P-C4'-P energy: -68.264
tors. eta vs tors. theta energy: -148.616
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1632.447854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.447854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.099513 (E_RNA)
where:
Base-Base interactions energy: -1126.592
where: short stacking energy: -484.746
Base-Backbone interact. energy: -3.503
local terms energy: -504.003950
where:
bonds (distance) C4'-P energy: -92.817
bonds (distance) P-C4' energy: -93.440
flat angles C4'-P-C4' energy: -102.127
flat angles P-C4'-P energy: -70.474
tors. eta vs tors. theta energy: -145.146
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1576.758019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.758019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.527955 (E_RNA)
where:
Base-Base interactions energy: -1082.837
where: short stacking energy: -474.368
Base-Backbone interact. energy: -1.733
local terms energy: -492.957529
where:
bonds (distance) C4'-P energy: -84.697
bonds (distance) P-C4' energy: -91.426
flat angles C4'-P-C4' energy: -98.007
flat angles P-C4'-P energy: -77.378
tors. eta vs tors. theta energy: -141.449
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1538.130756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.130756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.397463 (E_RNA)
where:
Base-Base interactions energy: -1081.554
where: short stacking energy: -453.594
Base-Backbone interact. energy: -1.632
local terms energy: -457.211917
where:
bonds (distance) C4'-P energy: -77.508
bonds (distance) P-C4' energy: -86.420
flat angles C4'-P-C4' energy: -98.869
flat angles P-C4'-P energy: -64.431
tors. eta vs tors. theta energy: -129.985
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1459.334157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.334157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.698773 (E_RNA)
where:
Base-Base interactions energy: -1019.506
where: short stacking energy: -436.592
Base-Backbone interact. energy: 1.234
local terms energy: -442.427114
where:
bonds (distance) C4'-P energy: -77.464
bonds (distance) P-C4' energy: -82.580
flat angles C4'-P-C4' energy: -96.726
flat angles P-C4'-P energy: -62.083
tors. eta vs tors. theta energy: -123.573
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -1422.841107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.841107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.720597 (E_RNA)
where:
Base-Base interactions energy: -987.819
where: short stacking energy: -409.893
Base-Backbone interact. energy: 0.218
local terms energy: -438.120188
where:
bonds (distance) C4'-P energy: -82.395
bonds (distance) P-C4' energy: -83.980
flat angles C4'-P-C4' energy: -89.281
flat angles P-C4'-P energy: -66.560
tors. eta vs tors. theta energy: -115.904
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -1393.634712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.634712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.382909 (E_RNA)
where:
Base-Base interactions energy: -965.100
where: short stacking energy: -410.111
Base-Backbone interact. energy: 2.320
local terms energy: -432.602666
where:
bonds (distance) C4'-P energy: -79.011
bonds (distance) P-C4' energy: -83.699
flat angles C4'-P-C4' energy: -80.578
flat angles P-C4'-P energy: -66.100
tors. eta vs tors. theta energy: -123.215
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -1325.338749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.338749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.564270 (E_RNA)
where:
Base-Base interactions energy: -938.121
where: short stacking energy: -395.003
Base-Backbone interact. energy: -0.636
local terms energy: -388.806770
where:
bonds (distance) C4'-P energy: -70.847
bonds (distance) P-C4' energy: -62.442
flat angles C4'-P-C4' energy: -81.968
flat angles P-C4'-P energy: -62.596
tors. eta vs tors. theta energy: -110.954
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -1315.678961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.678961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.269679 (E_RNA)
where:
Base-Base interactions energy: -936.190
where: short stacking energy: -382.691
Base-Backbone interact. energy: 1.726
local terms energy: -382.805630
where:
bonds (distance) C4'-P energy: -73.159
bonds (distance) P-C4' energy: -72.671
flat angles C4'-P-C4' energy: -80.358
flat angles P-C4'-P energy: -45.818
tors. eta vs tors. theta energy: -110.800
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -1285.392018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.392018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.556519 (E_RNA)
where:
Base-Base interactions energy: -930.783
where: short stacking energy: -411.841
Base-Backbone interact. energy: -2.723
local terms energy: -355.050963
where:
bonds (distance) C4'-P energy: -53.150
bonds (distance) P-C4' energy: -70.311
flat angles C4'-P-C4' energy: -73.910
flat angles P-C4'-P energy: -44.123
tors. eta vs tors. theta energy: -113.556
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1713.130775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.130775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.689829 (E_RNA)
where:
Base-Base interactions energy: -1218.143
where: short stacking energy: -510.641
Base-Backbone interact. energy: -0.897
local terms energy: -496.650562
where:
bonds (distance) C4'-P energy: -92.531
bonds (distance) P-C4' energy: -82.575
flat angles C4'-P-C4' energy: -98.963
flat angles P-C4'-P energy: -72.973
tors. eta vs tors. theta energy: -149.608
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1646.986347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.986347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.143289 (E_RNA)
where:
Base-Base interactions energy: -1145.095
where: short stacking energy: -492.406
Base-Backbone interact. energy: 0.838
local terms energy: -503.886195
where:
bonds (distance) C4'-P energy: -89.186
bonds (distance) P-C4' energy: -83.573
flat angles C4'-P-C4' energy: -112.399
flat angles P-C4'-P energy: -72.970
tors. eta vs tors. theta energy: -145.757
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1608.441560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.441560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.005377 (E_RNA)
where:
Base-Base interactions energy: -1128.411
where: short stacking energy: -493.611
Base-Backbone interact. energy: -2.120
local terms energy: -479.474525
where:
bonds (distance) C4'-P energy: -89.323
bonds (distance) P-C4' energy: -86.116
flat angles C4'-P-C4' energy: -98.785
flat angles P-C4'-P energy: -66.716
tors. eta vs tors. theta energy: -138.534
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1515.328717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.328717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.157694 (E_RNA)
where:
Base-Base interactions energy: -1075.422
where: short stacking energy: -431.674
Base-Backbone interact. energy: -1.754
local terms energy: -439.981725
where:
bonds (distance) C4'-P energy: -76.341
bonds (distance) P-C4' energy: -87.233
flat angles C4'-P-C4' energy: -85.008
flat angles P-C4'-P energy: -66.950
tors. eta vs tors. theta energy: -124.449
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1460.617831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.617831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.404457 (E_RNA)
where:
Base-Base interactions energy: -1022.082
where: short stacking energy: -423.700
Base-Backbone interact. energy: -1.608
local terms energy: -438.714799
where:
bonds (distance) C4'-P energy: -68.907
bonds (distance) P-C4' energy: -86.924
flat angles C4'-P-C4' energy: -90.235
flat angles P-C4'-P energy: -68.345
tors. eta vs tors. theta energy: -124.304
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1404.938366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.938366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.553486 (E_RNA)
where:
Base-Base interactions energy: -978.167
where: short stacking energy: -418.658
Base-Backbone interact. energy: -2.078
local terms energy: -426.308516
where:
bonds (distance) C4'-P energy: -83.520
bonds (distance) P-C4' energy: -78.603
flat angles C4'-P-C4' energy: -90.256
flat angles P-C4'-P energy: -57.532
tors. eta vs tors. theta energy: -116.397
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1365.129062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.129062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.152095 (E_RNA)
where:
Base-Base interactions energy: -952.452
where: short stacking energy: -390.630
Base-Backbone interact. energy: -0.446
local terms energy: -414.254297
where:
bonds (distance) C4'-P energy: -79.785
bonds (distance) P-C4' energy: -81.335
flat angles C4'-P-C4' energy: -84.934
flat angles P-C4'-P energy: -57.083
tors. eta vs tors. theta energy: -111.118
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -1334.910988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.910988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.768490 (E_RNA)
where:
Base-Base interactions energy: -933.711
where: short stacking energy: -392.229
Base-Backbone interact. energy: -1.645
local terms energy: -402.412487
where:
bonds (distance) C4'-P energy: -80.124
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -93.921
flat angles P-C4'-P energy: -58.509
tors. eta vs tors. theta energy: -108.151
Dist. restrs. and SS energy: 2.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -1321.620787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.620787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.936099 (E_RNA)
where:
Base-Base interactions energy: -922.065
where: short stacking energy: -369.594
Base-Backbone interact. energy: 1.689
local terms energy: -405.560173
where:
bonds (distance) C4'-P energy: -66.185
bonds (distance) P-C4' energy: -76.696
flat angles C4'-P-C4' energy: -101.534
flat angles P-C4'-P energy: -55.025
tors. eta vs tors. theta energy: -106.120
Dist. restrs. and SS energy: 4.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -1247.594534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.594534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.182275 (E_RNA)
where:
Base-Base interactions energy: -871.203
where: short stacking energy: -361.253
Base-Backbone interact. energy: 2.338
local terms energy: -382.317103
where:
bonds (distance) C4'-P energy: -65.091
bonds (distance) P-C4' energy: -76.565
flat angles C4'-P-C4' energy: -80.426
flat angles P-C4'-P energy: -58.828
tors. eta vs tors. theta energy: -101.407
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1733.768192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.768192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.864402 (E_RNA)
where:
Base-Base interactions energy: -1235.144
where: short stacking energy: -506.081
Base-Backbone interact. energy: -1.352
local terms energy: -499.368633
where:
bonds (distance) C4'-P energy: -88.155
bonds (distance) P-C4' energy: -97.427
flat angles C4'-P-C4' energy: -102.447
flat angles P-C4'-P energy: -60.888
tors. eta vs tors. theta energy: -150.453
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1662.086057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.086057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.081144 (E_RNA)
where:
Base-Base interactions energy: -1162.711
where: short stacking energy: -497.411
Base-Backbone interact. energy: -3.125
local terms energy: -497.244824
where:
bonds (distance) C4'-P energy: -82.692
bonds (distance) P-C4' energy: -87.815
flat angles C4'-P-C4' energy: -110.891
flat angles P-C4'-P energy: -73.700
tors. eta vs tors. theta energy: -142.146
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1607.573958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.573958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.477821 (E_RNA)
where:
Base-Base interactions energy: -1140.084
where: short stacking energy: -504.837
Base-Backbone interact. energy: 0.099
local terms energy: -468.492892
where:
bonds (distance) C4'-P energy: -84.828
bonds (distance) P-C4' energy: -77.305
flat angles C4'-P-C4' energy: -96.129
flat angles P-C4'-P energy: -71.150
tors. eta vs tors. theta energy: -139.081
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1520.939953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.602351 (E_RNA)
where:
Base-Base interactions energy: -1073.461
where: short stacking energy: -462.406
Base-Backbone interact. energy: -1.957
local terms energy: -448.184482
where:
bonds (distance) C4'-P energy: -80.495
bonds (distance) P-C4' energy: -84.654
flat angles C4'-P-C4' energy: -101.573
flat angles P-C4'-P energy: -55.768
tors. eta vs tors. theta energy: -125.695
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1485.798915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.798915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.053948 (E_RNA)
where:
Base-Base interactions energy: -1026.322
where: short stacking energy: -424.952
Base-Backbone interact. energy: -3.359
local terms energy: -458.372625
where:
bonds (distance) C4'-P energy: -80.781
bonds (distance) P-C4' energy: -86.916
flat angles C4'-P-C4' energy: -94.272
flat angles P-C4'-P energy: -72.843
tors. eta vs tors. theta energy: -123.561
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1406.432777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.432777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.577719 (E_RNA)
where:
Base-Base interactions energy: -1006.892
where: short stacking energy: -448.450
Base-Backbone interact. energy: 0.066
local terms energy: -400.751240
where:
bonds (distance) C4'-P energy: -66.098
bonds (distance) P-C4' energy: -64.648
flat angles C4'-P-C4' energy: -100.218
flat angles P-C4'-P energy: -56.282
tors. eta vs tors. theta energy: -113.505
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1385.573889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.573889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.754458 (E_RNA)
where:
Base-Base interactions energy: -998.264
where: short stacking energy: -403.825
Base-Backbone interact. energy: -0.745
local terms energy: -389.745382
where:
bonds (distance) C4'-P energy: -64.633
bonds (distance) P-C4' energy: -82.915
flat angles C4'-P-C4' energy: -90.154
flat angles P-C4'-P energy: -52.390
tors. eta vs tors. theta energy: -99.653
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -1324.099491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.099491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.032286 (E_RNA)
where:
Base-Base interactions energy: -934.483
where: short stacking energy: -397.358
Base-Backbone interact. energy: -1.814
local terms energy: -388.735315
where:
bonds (distance) C4'-P energy: -61.887
bonds (distance) P-C4' energy: -90.300
flat angles C4'-P-C4' energy: -81.776
flat angles P-C4'-P energy: -60.584
tors. eta vs tors. theta energy: -94.188
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -1283.115663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.115663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.423661 (E_RNA)
where:
Base-Base interactions energy: -891.491
where: short stacking energy: -370.613
Base-Backbone interact. energy: -1.221
local terms energy: -391.712431
where:
bonds (distance) C4'-P energy: -69.780
bonds (distance) P-C4' energy: -86.532
flat angles C4'-P-C4' energy: -81.512
flat angles P-C4'-P energy: -56.793
tors. eta vs tors. theta energy: -97.096
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -1241.300519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.993530 (E_RNA)
where:
Base-Base interactions energy: -880.107
where: short stacking energy: -376.207
Base-Backbone interact. energy: 1.286
local terms energy: -372.172628
where:
bonds (distance) C4'-P energy: -64.621
bonds (distance) P-C4' energy: -59.607
flat angles C4'-P-C4' energy: -91.134
flat angles P-C4'-P energy: -58.012
tors. eta vs tors. theta energy: -98.798
Dist. restrs. and SS energy: 9.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1721.863528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.863528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1724.447380 (E_RNA)
where:
Base-Base interactions energy: -1208.548
where: short stacking energy: -505.077
Base-Backbone interact. energy: -1.268
local terms energy: -514.631263
where:
bonds (distance) C4'-P energy: -95.227
bonds (distance) P-C4' energy: -97.423
flat angles C4'-P-C4' energy: -104.725
flat angles P-C4'-P energy: -70.433
tors. eta vs tors. theta energy: -146.823
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1655.833279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.833279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.855621 (E_RNA)
where:
Base-Base interactions energy: -1152.811
where: short stacking energy: -504.043
Base-Backbone interact. energy: -3.945
local terms energy: -501.099975
where:
bonds (distance) C4'-P energy: -82.350
bonds (distance) P-C4' energy: -93.129
flat angles C4'-P-C4' energy: -105.419
flat angles P-C4'-P energy: -75.798
tors. eta vs tors. theta energy: -144.404
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1596.203648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.203648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.034224 (E_RNA)
where:
Base-Base interactions energy: -1133.301
where: short stacking energy: -487.441
Base-Backbone interact. energy: -0.154
local terms energy: -464.579576
where:
bonds (distance) C4'-P energy: -94.150
bonds (distance) P-C4' energy: -63.562
flat angles C4'-P-C4' energy: -105.102
flat angles P-C4'-P energy: -63.119
tors. eta vs tors. theta energy: -138.648
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1497.769772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.769772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.565401 (E_RNA)
where:
Base-Base interactions energy: -1044.226
where: short stacking energy: -455.373
Base-Backbone interact. energy: -1.959
local terms energy: -452.380488
where:
bonds (distance) C4'-P energy: -83.518
bonds (distance) P-C4' energy: -86.378
flat angles C4'-P-C4' energy: -100.234
flat angles P-C4'-P energy: -60.091
tors. eta vs tors. theta energy: -122.161
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1499.150824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.150824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.593018 (E_RNA)
where:
Base-Base interactions energy: -1056.211
where: short stacking energy: -443.840
Base-Backbone interact. energy: -1.655
local terms energy: -443.727816
where:
bonds (distance) C4'-P energy: -86.614
bonds (distance) P-C4' energy: -68.625
flat angles C4'-P-C4' energy: -96.744
flat angles P-C4'-P energy: -61.567
tors. eta vs tors. theta energy: -130.178
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1410.427756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.427756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.770244 (E_RNA)
where:
Base-Base interactions energy: -983.427
where: short stacking energy: -405.786
Base-Backbone interact. energy: -0.238
local terms energy: -429.105518
where:
bonds (distance) C4'-P energy: -73.125
bonds (distance) P-C4' energy: -86.332
flat angles C4'-P-C4' energy: -86.999
flat angles P-C4'-P energy: -60.504
tors. eta vs tors. theta energy: -122.146
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1372.639205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.961812 (E_RNA)
where:
Base-Base interactions energy: -945.288
where: short stacking energy: -412.091
Base-Backbone interact. energy: -0.668
local terms energy: -430.005838
where:
bonds (distance) C4'-P energy: -85.509
bonds (distance) P-C4' energy: -87.574
flat angles C4'-P-C4' energy: -89.660
flat angles P-C4'-P energy: -58.680
tors. eta vs tors. theta energy: -108.582
Dist. restrs. and SS energy: 3.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -1339.252641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.252641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.093924 (E_RNA)
where:
Base-Base interactions energy: -945.401
where: short stacking energy: -404.588
Base-Backbone interact. energy: -2.047
local terms energy: -394.645584
where:
bonds (distance) C4'-P energy: -70.643
bonds (distance) P-C4' energy: -68.518
flat angles C4'-P-C4' energy: -94.785
flat angles P-C4'-P energy: -53.103
tors. eta vs tors. theta energy: -107.596
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -1277.911652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.911652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.974317 (E_RNA)
where:
Base-Base interactions energy: -903.424
where: short stacking energy: -381.243
Base-Backbone interact. energy: -2.887
local terms energy: -373.663774
where:
bonds (distance) C4'-P energy: -69.684
bonds (distance) P-C4' energy: -57.074
flat angles C4'-P-C4' energy: -88.267
flat angles P-C4'-P energy: -48.575
tors. eta vs tors. theta energy: -110.064
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -1259.815427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.815427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.956918 (E_RNA)
where:
Base-Base interactions energy: -876.147
where: short stacking energy: -363.840
Base-Backbone interact. energy: -2.688
local terms energy: -384.121710
where:
bonds (distance) C4'-P energy: -65.479
bonds (distance) P-C4' energy: -80.663
flat angles C4'-P-C4' energy: -91.627
flat angles P-C4'-P energy: -48.733
tors. eta vs tors. theta energy: -97.620
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1723.816279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.816279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.535390 (E_RNA)
where:
Base-Base interactions energy: -1222.847
where: short stacking energy: -520.873
Base-Backbone interact. energy: -1.769
local terms energy: -500.919373
where:
bonds (distance) C4'-P energy: -92.599
bonds (distance) P-C4' energy: -91.872
flat angles C4'-P-C4' energy: -102.468
flat angles P-C4'-P energy: -56.643
tors. eta vs tors. theta energy: -157.337
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1640.368373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.368373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.031072 (E_RNA)
where:
Base-Base interactions energy: -1144.592
where: short stacking energy: -491.760
Base-Backbone interact. energy: -0.245
local terms energy: -497.193960
where:
bonds (distance) C4'-P energy: -89.577
bonds (distance) P-C4' energy: -88.916
flat angles C4'-P-C4' energy: -103.958
flat angles P-C4'-P energy: -62.763
tors. eta vs tors. theta energy: -151.980
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1607.551280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.551280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.643428 (E_RNA)
where:
Base-Base interactions energy: -1142.152
where: short stacking energy: -473.899
Base-Backbone interact. energy: -1.723
local terms energy: -465.768329
where:
bonds (distance) C4'-P energy: -85.488
bonds (distance) P-C4' energy: -85.503
flat angles C4'-P-C4' energy: -100.039
flat angles P-C4'-P energy: -62.400
tors. eta vs tors. theta energy: -132.339
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1554.574035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.574035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.133072 (E_RNA)
where:
Base-Base interactions energy: -1071.781
where: short stacking energy: -449.166
Base-Backbone interact. energy: -0.511
local terms energy: -483.840265
where:
bonds (distance) C4'-P energy: -79.560
bonds (distance) P-C4' energy: -96.269
flat angles C4'-P-C4' energy: -107.502
flat angles P-C4'-P energy: -64.114
tors. eta vs tors. theta energy: -136.395
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1456.224544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.224544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.810488 (E_RNA)
where:
Base-Base interactions energy: -1008.287
where: short stacking energy: -422.585
Base-Backbone interact. energy: -0.846
local terms energy: -448.678070
where:
bonds (distance) C4'-P energy: -90.956
bonds (distance) P-C4' energy: -91.070
flat angles C4'-P-C4' energy: -87.757
flat angles P-C4'-P energy: -61.681
tors. eta vs tors. theta energy: -117.213
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1405.154307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.154307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.864766 (E_RNA)
where:
Base-Base interactions energy: -1002.579
where: short stacking energy: -452.244
Base-Backbone interact. energy: -1.362
local terms energy: -402.923574
where:
bonds (distance) C4'-P energy: -87.699
bonds (distance) P-C4' energy: -65.626
flat angles C4'-P-C4' energy: -85.278
flat angles P-C4'-P energy: -47.210
tors. eta vs tors. theta energy: -117.112
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -1410.234669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.234669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.042667 (E_RNA)
where:
Base-Base interactions energy: -982.100
where: short stacking energy: -432.427
Base-Backbone interact. energy: -1.007
local terms energy: -428.936348
where:
bonds (distance) C4'-P energy: -79.025
bonds (distance) P-C4' energy: -79.363
flat angles C4'-P-C4' energy: -95.127
flat angles P-C4'-P energy: -58.520
tors. eta vs tors. theta energy: -116.902
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -1312.462756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.462756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.708938 (E_RNA)
where:
Base-Base interactions energy: -922.566
where: short stacking energy: -395.569
Base-Backbone interact. energy: 2.641
local terms energy: -393.783439
where:
bonds (distance) C4'-P energy: -64.064
bonds (distance) P-C4' energy: -75.156
flat angles C4'-P-C4' energy: -101.862
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -102.226
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -1299.929723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.929723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.569408 (E_RNA)
where:
Base-Base interactions energy: -907.140
where: short stacking energy: -391.236
Base-Backbone interact. energy: 0.594
local terms energy: -396.023336
where:
bonds (distance) C4'-P energy: -76.116
bonds (distance) P-C4' energy: -79.701
flat angles C4'-P-C4' energy: -82.108
flat angles P-C4'-P energy: -59.049
tors. eta vs tors. theta energy: -99.049
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -1223.707473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.707473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.339512 (E_RNA)
where:
Base-Base interactions energy: -858.108
where: short stacking energy: -343.916
Base-Backbone interact. energy: -2.482
local terms energy: -365.749042
where:
bonds (distance) C4'-P energy: -79.804
bonds (distance) P-C4' energy: -65.365
flat angles C4'-P-C4' energy: -81.846
flat angles P-C4'-P energy: -55.012
tors. eta vs tors. theta energy: -83.723
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1712.900303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.900303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.928759 (E_RNA)
where:
Base-Base interactions energy: -1185.635
where: short stacking energy: -505.942
Base-Backbone interact. energy: -2.794
local terms energy: -526.499925
where:
bonds (distance) C4'-P energy: -97.716
bonds (distance) P-C4' energy: -89.663
flat angles C4'-P-C4' energy: -109.298
flat angles P-C4'-P energy: -79.343
tors. eta vs tors. theta energy: -150.479
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1653.649276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.649276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.549545 (E_RNA)
where:
Base-Base interactions energy: -1144.141
where: short stacking energy: -504.616
Base-Backbone interact. energy: -2.373
local terms energy: -509.035461
where:
bonds (distance) C4'-P energy: -94.311
bonds (distance) P-C4' energy: -87.912
flat angles C4'-P-C4' energy: -106.396
flat angles P-C4'-P energy: -69.285
tors. eta vs tors. theta energy: -151.131
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1584.921446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.194533 (E_RNA)
where:
Base-Base interactions energy: -1089.194
where: short stacking energy: -472.268
Base-Backbone interact. energy: -0.420
local terms energy: -496.580649
where:
bonds (distance) C4'-P energy: -97.732
bonds (distance) P-C4' energy: -90.052
flat angles C4'-P-C4' energy: -105.377
flat angles P-C4'-P energy: -67.503
tors. eta vs tors. theta energy: -135.916
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1545.003516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.003516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.682471 (E_RNA)
where:
Base-Base interactions energy: -1075.877
where: short stacking energy: -478.752
Base-Backbone interact. energy: -2.078
local terms energy: -469.727594
where:
bonds (distance) C4'-P energy: -82.923
bonds (distance) P-C4' energy: -83.413
flat angles C4'-P-C4' energy: -96.678
flat angles P-C4'-P energy: -66.517
tors. eta vs tors. theta energy: -140.196
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1433.353603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.353603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.333067 (E_RNA)
where:
Base-Base interactions energy: -985.398
where: short stacking energy: -449.224
Base-Backbone interact. energy: -0.651
local terms energy: -449.284114
where:
bonds (distance) C4'-P energy: -79.944
bonds (distance) P-C4' energy: -93.899
flat angles C4'-P-C4' energy: -92.491
flat angles P-C4'-P energy: -67.196
tors. eta vs tors. theta energy: -115.754
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -1425.454019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.454019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.277521 (E_RNA)
where:
Base-Base interactions energy: -996.715
where: short stacking energy: -432.173
Base-Backbone interact. energy: -2.618
local terms energy: -429.944754
where:
bonds (distance) C4'-P energy: -64.073
bonds (distance) P-C4' energy: -79.873
flat angles C4'-P-C4' energy: -102.040
flat angles P-C4'-P energy: -53.020
tors. eta vs tors. theta energy: -130.938
Dist. restrs. and SS energy: 3.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1363.686894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.686894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.814100 (E_RNA)
where:
Base-Base interactions energy: -951.923
where: short stacking energy: -416.199
Base-Backbone interact. energy: 0.837
local terms energy: -415.728193
where:
bonds (distance) C4'-P energy: -77.426
bonds (distance) P-C4' energy: -75.680
flat angles C4'-P-C4' energy: -90.238
flat angles P-C4'-P energy: -52.860
tors. eta vs tors. theta energy: -119.525
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -1315.664497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.664497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.483472 (E_RNA)
where:
Base-Base interactions energy: -936.969
where: short stacking energy: -393.334
Base-Backbone interact. energy: -0.635
local terms energy: -379.879508
where:
bonds (distance) C4'-P energy: -79.301
bonds (distance) P-C4' energy: -61.130
flat angles C4'-P-C4' energy: -92.987
flat angles P-C4'-P energy: -47.971
tors. eta vs tors. theta energy: -98.490
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -1291.834618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.834618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.353962 (E_RNA)
where:
Base-Base interactions energy: -911.751
where: short stacking energy: -368.996
Base-Backbone interact. energy: 1.926
local terms energy: -384.529209
where:
bonds (distance) C4'-P energy: -64.239
bonds (distance) P-C4' energy: -77.946
flat angles C4'-P-C4' energy: -86.710
flat angles P-C4'-P energy: -59.334
tors. eta vs tors. theta energy: -96.300
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -1194.163019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.163019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.840958 (E_RNA)
where:
Base-Base interactions energy: -840.553
where: short stacking energy: -326.435
Base-Backbone interact. energy: -3.495
local terms energy: -355.792985
where:
bonds (distance) C4'-P energy: -64.787
bonds (distance) P-C4' energy: -79.765
flat angles C4'-P-C4' energy: -89.473
flat angles P-C4'-P energy: -34.366
tors. eta vs tors. theta energy: -87.402
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1715.410504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.410504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.426783 (E_RNA)
where:
Base-Base interactions energy: -1201.171
where: short stacking energy: -514.832
Base-Backbone interact. energy: -0.369
local terms energy: -515.887264
where:
bonds (distance) C4'-P energy: -93.892
bonds (distance) P-C4' energy: -91.647
flat angles C4'-P-C4' energy: -110.795
flat angles P-C4'-P energy: -70.937
tors. eta vs tors. theta energy: -148.616
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1632.287949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.287949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.328850 (E_RNA)
where:
Base-Base interactions energy: -1150.325
where: short stacking energy: -489.944
Base-Backbone interact. energy: -1.865
local terms energy: -482.139356
where:
bonds (distance) C4'-P energy: -80.848
bonds (distance) P-C4' energy: -95.731
flat angles C4'-P-C4' energy: -107.501
flat angles P-C4'-P energy: -56.133
tors. eta vs tors. theta energy: -141.926
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1586.446542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.446542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.788751 (E_RNA)
where:
Base-Base interactions energy: -1118.215
where: short stacking energy: -493.931
Base-Backbone interact. energy: -2.176
local terms energy: -467.397416
where:
bonds (distance) C4'-P energy: -79.262
bonds (distance) P-C4' energy: -73.543
flat angles C4'-P-C4' energy: -101.663
flat angles P-C4'-P energy: -69.634
tors. eta vs tors. theta energy: -143.296
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1546.516434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.516434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.435853 (E_RNA)
where:
Base-Base interactions energy: -1089.557
where: short stacking energy: -461.125
Base-Backbone interact. energy: -0.256
local terms energy: -458.622671
where:
bonds (distance) C4'-P energy: -81.999
bonds (distance) P-C4' energy: -91.027
flat angles C4'-P-C4' energy: -103.786
flat angles P-C4'-P energy: -60.716
tors. eta vs tors. theta energy: -121.095
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1430.431045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.431045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.092614 (E_RNA)
where:
Base-Base interactions energy: -1007.737
where: short stacking energy: -441.291
Base-Backbone interact. energy: -1.303
local terms energy: -423.052786
where:
bonds (distance) C4'-P energy: -83.570
bonds (distance) P-C4' energy: -75.851
flat angles C4'-P-C4' energy: -89.709
flat angles P-C4'-P energy: -53.129
tors. eta vs tors. theta energy: -120.793
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1440.561505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.561505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.925237 (E_RNA)
where:
Base-Base interactions energy: -1009.096
where: short stacking energy: -429.712
Base-Backbone interact. energy: -1.360
local terms energy: -431.470034
where:
bonds (distance) C4'-P energy: -72.703
bonds (distance) P-C4' energy: -85.069
flat angles C4'-P-C4' energy: -93.638
flat angles P-C4'-P energy: -59.737
tors. eta vs tors. theta energy: -120.324
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -1398.038353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.110587 (E_RNA)
where:
Base-Base interactions energy: -947.758
where: short stacking energy: -413.718
Base-Backbone interact. energy: -1.976
local terms energy: -451.376779
where:
bonds (distance) C4'-P energy: -79.247
bonds (distance) P-C4' energy: -78.203
flat angles C4'-P-C4' energy: -97.534
flat angles P-C4'-P energy: -66.321
tors. eta vs tors. theta energy: -130.072
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -1338.153183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.153183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.920589 (E_RNA)
where:
Base-Base interactions energy: -929.144
where: short stacking energy: -399.684
Base-Backbone interact. energy: -0.197
local terms energy: -411.579052
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -87.441
flat angles C4'-P-C4' energy: -89.236
flat angles P-C4'-P energy: -62.403
tors. eta vs tors. theta energy: -109.048
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -1271.726053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.726053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.150140 (E_RNA)
where:
Base-Base interactions energy: -888.044
where: short stacking energy: -395.319
Base-Backbone interact. energy: 0.336
local terms energy: -388.441795
where:
bonds (distance) C4'-P energy: -77.227
bonds (distance) P-C4' energy: -79.597
flat angles C4'-P-C4' energy: -88.176
flat angles P-C4'-P energy: -42.022
tors. eta vs tors. theta energy: -101.420
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -1254.526502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.918558 (E_RNA)
where:
Base-Base interactions energy: -888.853
where: short stacking energy: -368.907
Base-Backbone interact. energy: 1.368
local terms energy: -370.434078
where:
bonds (distance) C4'-P energy: -55.399
bonds (distance) P-C4' energy: -88.579
flat angles C4'-P-C4' energy: -83.802
flat angles P-C4'-P energy: -48.311
tors. eta vs tors. theta energy: -94.343
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1695.470498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.470498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.210503 (E_RNA)
where:
Base-Base interactions energy: -1183.111
where: short stacking energy: -500.362
Base-Backbone interact. energy: -1.847
local terms energy: -512.252451
where:
bonds (distance) C4'-P energy: -98.342
bonds (distance) P-C4' energy: -88.838
flat angles C4'-P-C4' energy: -110.172
flat angles P-C4'-P energy: -69.613
tors. eta vs tors. theta energy: -145.288
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1617.421578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.421578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.780292 (E_RNA)
where:
Base-Base interactions energy: -1137.445
where: short stacking energy: -487.463
Base-Backbone interact. energy: -1.737
local terms energy: -479.598726
where:
bonds (distance) C4'-P energy: -81.714
bonds (distance) P-C4' energy: -73.038
flat angles C4'-P-C4' energy: -104.226
flat angles P-C4'-P energy: -83.733
tors. eta vs tors. theta energy: -136.889
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1601.232236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.232236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.680245 (E_RNA)
where:
Base-Base interactions energy: -1121.240
where: short stacking energy: -504.184
Base-Backbone interact. energy: -1.375
local terms energy: -480.065491
where:
bonds (distance) C4'-P energy: -82.247
bonds (distance) P-C4' energy: -93.818
flat angles C4'-P-C4' energy: -102.177
flat angles P-C4'-P energy: -56.710
tors. eta vs tors. theta energy: -145.113
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1562.345730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.345730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.135112 (E_RNA)
where:
Base-Base interactions energy: -1082.690
where: short stacking energy: -466.582
Base-Backbone interact. energy: -0.825
local terms energy: -479.620706
where:
bonds (distance) C4'-P energy: -88.876
bonds (distance) P-C4' energy: -93.234
flat angles C4'-P-C4' energy: -98.273
flat angles P-C4'-P energy: -67.783
tors. eta vs tors. theta energy: -131.455
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1457.669113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.669113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.942506 (E_RNA)
where:
Base-Base interactions energy: -1017.841
where: short stacking energy: -456.024
Base-Backbone interact. energy: -3.785
local terms energy: -437.316746
where:
bonds (distance) C4'-P energy: -78.531
bonds (distance) P-C4' energy: -85.133
flat angles C4'-P-C4' energy: -85.734
flat angles P-C4'-P energy: -63.446
tors. eta vs tors. theta energy: -124.473
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1401.529623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.529623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.406942 (E_RNA)
where:
Base-Base interactions energy: -977.900
where: short stacking energy: -424.310
Base-Backbone interact. energy: -1.004
local terms energy: -424.502563
where:
bonds (distance) C4'-P energy: -84.462
bonds (distance) P-C4' energy: -70.943
flat angles C4'-P-C4' energy: -94.789
flat angles P-C4'-P energy: -61.180
tors. eta vs tors. theta energy: -113.129
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -1384.871239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.871239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.118816 (E_RNA)
where:
Base-Base interactions energy: -957.671
where: short stacking energy: -438.116
Base-Backbone interact. energy: -1.430
local terms energy: -428.017905
where:
bonds (distance) C4'-P energy: -70.272
bonds (distance) P-C4' energy: -90.995
flat angles C4'-P-C4' energy: -94.036
flat angles P-C4'-P energy: -55.811
tors. eta vs tors. theta energy: -116.904
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1308.065350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.065350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.032145 (E_RNA)
where:
Base-Base interactions energy: -948.401
where: short stacking energy: -404.212
Base-Backbone interact. energy: -1.752
local terms energy: -363.879209
where:
bonds (distance) C4'-P energy: -49.870
bonds (distance) P-C4' energy: -73.517
flat angles C4'-P-C4' energy: -90.244
flat angles P-C4'-P energy: -52.989
tors. eta vs tors. theta energy: -97.260
Dist. restrs. and SS energy: 5.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -1274.111479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.111479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.880342 (E_RNA)
where:
Base-Base interactions energy: -891.583
where: short stacking energy: -353.535
Base-Backbone interact. energy: -2.466
local terms energy: -383.830909
where:
bonds (distance) C4'-P energy: -69.570
bonds (distance) P-C4' energy: -74.657
flat angles C4'-P-C4' energy: -87.887
flat angles P-C4'-P energy: -52.744
tors. eta vs tors. theta energy: -98.972
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -1218.617445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.617445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.050512 (E_RNA)
where:
Base-Base interactions energy: -862.461
where: short stacking energy: -360.129
Base-Backbone interact. energy: -0.799
local terms energy: -359.791453
where:
bonds (distance) C4'-P energy: -61.573
bonds (distance) P-C4' energy: -79.145
flat angles C4'-P-C4' energy: -71.988
flat angles P-C4'-P energy: -47.812
tors. eta vs tors. theta energy: -99.274
Dist. restrs. and SS energy: 4.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1675.461641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.461641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.862458 (E_RNA)
where:
Base-Base interactions energy: -1185.569
where: short stacking energy: -500.900
Base-Backbone interact. energy: 0.811
local terms energy: -492.104518
where:
bonds (distance) C4'-P energy: -77.705
bonds (distance) P-C4' energy: -87.679
flat angles C4'-P-C4' energy: -108.172
flat angles P-C4'-P energy: -73.411
tors. eta vs tors. theta energy: -145.138
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1625.405140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.405140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.351488 (E_RNA)
where:
Base-Base interactions energy: -1142.812
where: short stacking energy: -480.531
Base-Backbone interact. energy: -1.785
local terms energy: -482.754819
where:
bonds (distance) C4'-P energy: -86.869
bonds (distance) P-C4' energy: -89.426
flat angles C4'-P-C4' energy: -106.891
flat angles P-C4'-P energy: -65.995
tors. eta vs tors. theta energy: -133.574
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1567.238558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.238558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.098978 (E_RNA)
where:
Base-Base interactions energy: -1093.377
where: short stacking energy: -466.894
Base-Backbone interact. energy: -0.774
local terms energy: -474.948322
where:
bonds (distance) C4'-P energy: -90.284
bonds (distance) P-C4' energy: -83.235
flat angles C4'-P-C4' energy: -102.382
flat angles P-C4'-P energy: -69.139
tors. eta vs tors. theta energy: -129.908
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1503.392683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.392683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.740712 (E_RNA)
where:
Base-Base interactions energy: -1050.327
where: short stacking energy: -458.522
Base-Backbone interact. energy: -1.228
local terms energy: -454.185117
where:
bonds (distance) C4'-P energy: -76.499
bonds (distance) P-C4' energy: -96.347
flat angles C4'-P-C4' energy: -94.366
flat angles P-C4'-P energy: -65.703
tors. eta vs tors. theta energy: -121.270
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1459.389659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.389659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.146988 (E_RNA)
where:
Base-Base interactions energy: -999.435
where: short stacking energy: -416.580
Base-Backbone interact. energy: 3.039
local terms energy: -464.751361
where:
bonds (distance) C4'-P energy: -80.964
bonds (distance) P-C4' energy: -88.467
flat angles C4'-P-C4' energy: -97.630
flat angles P-C4'-P energy: -73.226
tors. eta vs tors. theta energy: -124.465
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1445.843800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.843800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.012049 (E_RNA)
where:
Base-Base interactions energy: -1011.306
where: short stacking energy: -451.270
Base-Backbone interact. energy: -3.171
local terms energy: -433.534871
where:
bonds (distance) C4'-P energy: -67.559
bonds (distance) P-C4' energy: -73.371
flat angles C4'-P-C4' energy: -92.561
flat angles P-C4'-P energy: -71.340
tors. eta vs tors. theta energy: -128.705
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1380.300924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.300924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.440513 (E_RNA)
where:
Base-Base interactions energy: -968.466
where: short stacking energy: -403.107
Base-Backbone interact. energy: -1.135
local terms energy: -412.839494
where:
bonds (distance) C4'-P energy: -65.194
bonds (distance) P-C4' energy: -71.568
flat angles C4'-P-C4' energy: -99.526
flat angles P-C4'-P energy: -68.046
tors. eta vs tors. theta energy: -108.505
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -1345.212454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.212454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.000720 (E_RNA)
where:
Base-Base interactions energy: -943.441
where: short stacking energy: -382.976
Base-Backbone interact. energy: 1.788
local terms energy: -406.347443
where:
bonds (distance) C4'-P energy: -85.283
bonds (distance) P-C4' energy: -82.683
flat angles C4'-P-C4' energy: -90.803
flat angles P-C4'-P energy: -39.967
tors. eta vs tors. theta energy: -107.612
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -1290.485287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.485287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.380900 (E_RNA)
where:
Base-Base interactions energy: -928.960
where: short stacking energy: -385.121
Base-Backbone interact. energy: 3.037
local terms energy: -367.457710
where:
bonds (distance) C4'-P energy: -67.055
bonds (distance) P-C4' energy: -70.330
flat angles C4'-P-C4' energy: -89.324
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -102.149
Dist. restrs. and SS energy: 2.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -1251.247942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.247942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.649367 (E_RNA)
where:
Base-Base interactions energy: -863.992
where: short stacking energy: -360.093
Base-Backbone interact. energy: -2.316
local terms energy: -391.341159
where:
bonds (distance) C4'-P energy: -69.354
bonds (distance) P-C4' energy: -73.986
flat angles C4'-P-C4' energy: -86.279
flat angles P-C4'-P energy: -54.061
tors. eta vs tors. theta energy: -107.662
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1702.647606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.647606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.944912 (E_RNA)
where:
Base-Base interactions energy: -1200.812
where: short stacking energy: -533.589
Base-Backbone interact. energy: -1.960
local terms energy: -501.173507
where:
bonds (distance) C4'-P energy: -81.995
bonds (distance) P-C4' energy: -83.667
flat angles C4'-P-C4' energy: -106.781
flat angles P-C4'-P energy: -73.813
tors. eta vs tors. theta energy: -154.919
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1641.690891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.690891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.645647 (E_RNA)
where:
Base-Base interactions energy: -1169.209
where: short stacking energy: -513.829
Base-Backbone interact. energy: -1.654
local terms energy: -472.781828
where:
bonds (distance) C4'-P energy: -75.328
bonds (distance) P-C4' energy: -83.301
flat angles C4'-P-C4' energy: -95.787
flat angles P-C4'-P energy: -68.495
tors. eta vs tors. theta energy: -149.871
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1623.696396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.696396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.025685 (E_RNA)
where:
Base-Base interactions energy: -1140.979
where: short stacking energy: -484.662
Base-Backbone interact. energy: -1.484
local terms energy: -482.562474
where:
bonds (distance) C4'-P energy: -90.310
bonds (distance) P-C4' energy: -89.411
flat angles C4'-P-C4' energy: -96.914
flat angles P-C4'-P energy: -65.578
tors. eta vs tors. theta energy: -140.350
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1504.956486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.956486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.102336 (E_RNA)
where:
Base-Base interactions energy: -1046.733
where: short stacking energy: -458.785
Base-Backbone interact. energy: 2.641
local terms energy: -463.010681
where:
bonds (distance) C4'-P energy: -83.290
bonds (distance) P-C4' energy: -82.282
flat angles C4'-P-C4' energy: -101.901
flat angles P-C4'-P energy: -63.294
tors. eta vs tors. theta energy: -132.243
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1470.439961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.439961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.392062 (E_RNA)
where:
Base-Base interactions energy: -1044.696
where: short stacking energy: -447.954
Base-Backbone interact. energy: -2.896
local terms energy: -425.799699
where:
bonds (distance) C4'-P energy: -85.324
bonds (distance) P-C4' energy: -54.737
flat angles C4'-P-C4' energy: -94.024
flat angles P-C4'-P energy: -67.642
tors. eta vs tors. theta energy: -124.073
Dist. restrs. and SS energy: 2.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1501.066790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.066790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.192484 (E_RNA)
where:
Base-Base interactions energy: -1048.887
where: short stacking energy: -444.592
Base-Backbone interact. energy: -1.623
local terms energy: -452.683141
where:
bonds (distance) C4'-P energy: -71.885
bonds (distance) P-C4' energy: -90.976
flat angles C4'-P-C4' energy: -99.449
flat angles P-C4'-P energy: -59.489
tors. eta vs tors. theta energy: -130.884
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -1383.600748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.600748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.670530 (E_RNA)
where:
Base-Base interactions energy: -955.680
where: short stacking energy: -406.190
Base-Backbone interact. energy: 3.424
local terms energy: -433.414390
where:
bonds (distance) C4'-P energy: -89.738
bonds (distance) P-C4' energy: -80.311
flat angles C4'-P-C4' energy: -86.746
flat angles P-C4'-P energy: -61.231
tors. eta vs tors. theta energy: -115.389
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -1312.161133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.161133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.100324 (E_RNA)
where:
Base-Base interactions energy: -933.724
where: short stacking energy: -390.949
Base-Backbone interact. energy: 5.057
local terms energy: -385.433488
where:
bonds (distance) C4'-P energy: -65.625
bonds (distance) P-C4' energy: -79.309
flat angles C4'-P-C4' energy: -88.404
flat angles P-C4'-P energy: -42.171
tors. eta vs tors. theta energy: -109.925
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -1275.017509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.017509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.455052 (E_RNA)
where:
Base-Base interactions energy: -917.516
where: short stacking energy: -370.786
Base-Backbone interact. energy: -2.871
local terms energy: -356.067288
where:
bonds (distance) C4'-P energy: -62.433
bonds (distance) P-C4' energy: -67.476
flat angles C4'-P-C4' energy: -82.011
flat angles P-C4'-P energy: -51.969
tors. eta vs tors. theta energy: -92.179
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -1255.451329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.451329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.119232 (E_RNA)
where:
Base-Base interactions energy: -893.985
where: short stacking energy: -376.569
Base-Backbone interact. energy: -2.569
local terms energy: -365.565331
where:
bonds (distance) C4'-P energy: -56.240
bonds (distance) P-C4' energy: -66.388
flat angles C4'-P-C4' energy: -84.016
flat angles P-C4'-P energy: -56.862
tors. eta vs tors. theta energy: -102.058
Dist. restrs. and SS energy: 6.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1703.585299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.585299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.652545 (E_RNA)
where:
Base-Base interactions energy: -1174.583
where: short stacking energy: -511.178
Base-Backbone interact. energy: -1.011
local terms energy: -530.058961
where:
bonds (distance) C4'-P energy: -97.041
bonds (distance) P-C4' energy: -92.544
flat angles C4'-P-C4' energy: -113.336
flat angles P-C4'-P energy: -73.033
tors. eta vs tors. theta energy: -154.106
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1639.547717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.547717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.977779 (E_RNA)
where:
Base-Base interactions energy: -1150.767
where: short stacking energy: -496.388
Base-Backbone interact. energy: -3.242
local terms energy: -486.968229
where:
bonds (distance) C4'-P energy: -84.128
bonds (distance) P-C4' energy: -81.150
flat angles C4'-P-C4' energy: -97.988
flat angles P-C4'-P energy: -74.490
tors. eta vs tors. theta energy: -149.212
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1599.984238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.984238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.956862 (E_RNA)
where:
Base-Base interactions energy: -1125.626
where: short stacking energy: -485.082
Base-Backbone interact. energy: -1.820
local terms energy: -473.511107
where:
bonds (distance) C4'-P energy: -79.677
bonds (distance) P-C4' energy: -84.160
flat angles C4'-P-C4' energy: -107.245
flat angles P-C4'-P energy: -61.734
tors. eta vs tors. theta energy: -140.694
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1502.541426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.541426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.995519 (E_RNA)
where:
Base-Base interactions energy: -1047.800
where: short stacking energy: -450.483
Base-Backbone interact. energy: 1.433
local terms energy: -458.628752
where:
bonds (distance) C4'-P energy: -86.655
bonds (distance) P-C4' energy: -88.853
flat angles C4'-P-C4' energy: -93.344
flat angles P-C4'-P energy: -64.811
tors. eta vs tors. theta energy: -124.965
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1471.063230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.063230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.171927 (E_RNA)
where:
Base-Base interactions energy: -1038.209
where: short stacking energy: -429.232
Base-Backbone interact. energy: -1.662
local terms energy: -432.300468
where:
bonds (distance) C4'-P energy: -75.565
bonds (distance) P-C4' energy: -78.569
flat angles C4'-P-C4' energy: -103.226
flat angles P-C4'-P energy: -58.422
tors. eta vs tors. theta energy: -116.520
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1439.101765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.101765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.882637 (E_RNA)
where:
Base-Base interactions energy: -1018.034
where: short stacking energy: -439.380
Base-Backbone interact. energy: 0.293
local terms energy: -423.141489
where:
bonds (distance) C4'-P energy: -79.544
bonds (distance) P-C4' energy: -80.489
flat angles C4'-P-C4' energy: -94.449
flat angles P-C4'-P energy: -46.350
tors. eta vs tors. theta energy: -122.309
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -1386.594261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.594261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.430078 (E_RNA)
where:
Base-Base interactions energy: -989.977
where: short stacking energy: -437.786
Base-Backbone interact. energy: -1.630
local terms energy: -396.823253
where:
bonds (distance) C4'-P energy: -70.756
bonds (distance) P-C4' energy: -65.992
flat angles C4'-P-C4' energy: -83.437
flat angles P-C4'-P energy: -58.017
tors. eta vs tors. theta energy: -118.622
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -1281.551812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.551812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.344404 (E_RNA)
where:
Base-Base interactions energy: -894.308
where: short stacking energy: -373.278
Base-Backbone interact. energy: 7.043
local terms energy: -397.079481
where:
bonds (distance) C4'-P energy: -83.044
bonds (distance) P-C4' energy: -73.455
flat angles C4'-P-C4' energy: -79.289
flat angles P-C4'-P energy: -61.529
tors. eta vs tors. theta energy: -99.763
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -1291.495629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.495629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.370715 (E_RNA)
where:
Base-Base interactions energy: -898.609
where: short stacking energy: -382.082
Base-Backbone interact. energy: -2.108
local terms energy: -398.653199
where:
bonds (distance) C4'-P energy: -75.501
bonds (distance) P-C4' energy: -90.860
flat angles C4'-P-C4' energy: -79.816
flat angles P-C4'-P energy: -59.180
tors. eta vs tors. theta energy: -93.296
Dist. restrs. and SS energy: 7.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -1214.603532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.603532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.894847 (E_RNA)
where:
Base-Base interactions energy: -866.718
where: short stacking energy: -364.566
Base-Backbone interact. energy: 1.944
local terms energy: -353.120567
where:
bonds (distance) C4'-P energy: -60.963
bonds (distance) P-C4' energy: -65.815
flat angles C4'-P-C4' energy: -86.752
flat angles P-C4'-P energy: -51.605
tors. eta vs tors. theta energy: -87.986
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1689.032544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.032544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.441658 (E_RNA)
where:
Base-Base interactions energy: -1198.233
where: short stacking energy: -515.434
Base-Backbone interact. energy: 0.099
local terms energy: -492.308178
where:
bonds (distance) C4'-P energy: -97.128
bonds (distance) P-C4' energy: -65.437
flat angles C4'-P-C4' energy: -106.231
flat angles P-C4'-P energy: -72.805
tors. eta vs tors. theta energy: -150.709
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1614.401198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.401198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.547241 (E_RNA)
where:
Base-Base interactions energy: -1133.769
where: short stacking energy: -488.155
Base-Backbone interact. energy: -1.337
local terms energy: -481.441600
where:
bonds (distance) C4'-P energy: -88.614
bonds (distance) P-C4' energy: -78.420
flat angles C4'-P-C4' energy: -97.658
flat angles P-C4'-P energy: -73.192
tors. eta vs tors. theta energy: -143.558
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1607.454487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.454487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.805071 (E_RNA)
where:
Base-Base interactions energy: -1093.050
where: short stacking energy: -479.333
Base-Backbone interact. energy: 0.457
local terms energy: -516.211653
where:
bonds (distance) C4'-P energy: -95.073
bonds (distance) P-C4' energy: -98.161
flat angles C4'-P-C4' energy: -104.171
flat angles P-C4'-P energy: -81.735
tors. eta vs tors. theta energy: -137.071
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1525.786556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.786556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.844921 (E_RNA)
where:
Base-Base interactions energy: -1065.759
where: short stacking energy: -456.980
Base-Backbone interact. energy: 0.827
local terms energy: -463.912918
where:
bonds (distance) C4'-P energy: -84.949
bonds (distance) P-C4' energy: -89.404
flat angles C4'-P-C4' energy: -98.559
flat angles P-C4'-P energy: -61.369
tors. eta vs tors. theta energy: -129.632
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1494.778026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.835309 (E_RNA)
where:
Base-Base interactions energy: -1044.643
where: short stacking energy: -446.524
Base-Backbone interact. energy: 3.076
local terms energy: -455.267572
where:
bonds (distance) C4'-P energy: -93.179
bonds (distance) P-C4' energy: -80.214
flat angles C4'-P-C4' energy: -90.036
flat angles P-C4'-P energy: -64.473
tors. eta vs tors. theta energy: -127.365
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1405.390227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.390227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.687314 (E_RNA)
where:
Base-Base interactions energy: -978.697
where: short stacking energy: -416.278
Base-Backbone interact. energy: -1.017
local terms energy: -427.972879
where:
bonds (distance) C4'-P energy: -75.149
bonds (distance) P-C4' energy: -83.518
flat angles C4'-P-C4' energy: -101.283
flat angles P-C4'-P energy: -47.939
tors. eta vs tors. theta energy: -120.084
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1403.693187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.693187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.826414 (E_RNA)
where:
Base-Base interactions energy: -965.732
where: short stacking energy: -405.511
Base-Backbone interact. energy: -2.288
local terms energy: -437.806161
where:
bonds (distance) C4'-P energy: -74.647
bonds (distance) P-C4' energy: -94.839
flat angles C4'-P-C4' energy: -98.353
flat angles P-C4'-P energy: -58.353
tors. eta vs tors. theta energy: -111.614
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -1338.241693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.241693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.203175 (E_RNA)
where:
Base-Base interactions energy: -952.421
where: short stacking energy: -413.200
Base-Backbone interact. energy: -1.318
local terms energy: -387.463792
where:
bonds (distance) C4'-P energy: -66.193
bonds (distance) P-C4' energy: -71.967
flat angles C4'-P-C4' energy: -82.631
flat angles P-C4'-P energy: -55.008
tors. eta vs tors. theta energy: -111.665
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -1344.622994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.426540 (E_RNA)
where:
Base-Base interactions energy: -964.691
where: short stacking energy: -384.374
Base-Backbone interact. energy: 0.004
local terms energy: -381.740061
where:
bonds (distance) C4'-P energy: -63.103
bonds (distance) P-C4' energy: -72.991
flat angles C4'-P-C4' energy: -83.176
flat angles P-C4'-P energy: -52.975
tors. eta vs tors. theta energy: -109.496
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -1236.772398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.559753 (E_RNA)
where:
Base-Base interactions energy: -882.576
where: short stacking energy: -365.694
Base-Backbone interact. energy: 2.079
local terms energy: -365.063009
where:
bonds (distance) C4'-P energy: -57.046
bonds (distance) P-C4' energy: -77.541
flat angles C4'-P-C4' energy: -77.257
flat angles P-C4'-P energy: -53.649
tors. eta vs tors. theta energy: -99.570
Dist. restrs. and SS energy: 8.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1712.278077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.278077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.572004 (E_RNA)
where:
Base-Base interactions energy: -1196.732
where: short stacking energy: -506.671
Base-Backbone interact. energy: -1.956
local terms energy: -515.884333
where:
bonds (distance) C4'-P energy: -89.642
bonds (distance) P-C4' energy: -100.526
flat angles C4'-P-C4' energy: -105.644
flat angles P-C4'-P energy: -75.566
tors. eta vs tors. theta energy: -144.507
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1617.352461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.393376 (E_RNA)
where:
Base-Base interactions energy: -1116.893
where: short stacking energy: -486.153
Base-Backbone interact. energy: -1.765
local terms energy: -500.734667
where:
bonds (distance) C4'-P energy: -76.835
bonds (distance) P-C4' energy: -100.039
flat angles C4'-P-C4' energy: -105.650
flat angles P-C4'-P energy: -74.101
tors. eta vs tors. theta energy: -144.109
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1600.102654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.102654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.520850 (E_RNA)
where:
Base-Base interactions energy: -1124.375
where: short stacking energy: -488.696
Base-Backbone interact. energy: 2.003
local terms energy: -479.148749
where:
bonds (distance) C4'-P energy: -80.441
bonds (distance) P-C4' energy: -81.966
flat angles C4'-P-C4' energy: -102.189
flat angles P-C4'-P energy: -68.058
tors. eta vs tors. theta energy: -146.494
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1505.216061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.216061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.670177 (E_RNA)
where:
Base-Base interactions energy: -1045.640
where: short stacking energy: -443.473
Base-Backbone interact. energy: -1.009
local terms energy: -460.021520
where:
bonds (distance) C4'-P energy: -68.984
bonds (distance) P-C4' energy: -81.936
flat angles C4'-P-C4' energy: -104.796
flat angles P-C4'-P energy: -67.099
tors. eta vs tors. theta energy: -137.207
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1480.864518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.864518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.448116 (E_RNA)
where:
Base-Base interactions energy: -1032.761
where: short stacking energy: -449.110
Base-Backbone interact. energy: -0.130
local terms energy: -450.557562
where:
bonds (distance) C4'-P energy: -83.448
bonds (distance) P-C4' energy: -83.288
flat angles C4'-P-C4' energy: -89.638
flat angles P-C4'-P energy: -67.344
tors. eta vs tors. theta energy: -126.839
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -1427.234655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.234655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.503713 (E_RNA)
where:
Base-Base interactions energy: -1011.197
where: short stacking energy: -427.837
Base-Backbone interact. energy: -1.801
local terms energy: -415.506078
where:
bonds (distance) C4'-P energy: -63.995
bonds (distance) P-C4' energy: -71.615
flat angles C4'-P-C4' energy: -100.011
flat angles P-C4'-P energy: -61.398
tors. eta vs tors. theta energy: -118.487
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -1373.247400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.247400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.782745 (E_RNA)
where:
Base-Base interactions energy: -963.281
where: short stacking energy: -422.756
Base-Backbone interact. energy: -1.645
local terms energy: -412.856042
where:
bonds (distance) C4'-P energy: -73.058
bonds (distance) P-C4' energy: -80.653
flat angles C4'-P-C4' energy: -84.113
flat angles P-C4'-P energy: -52.834
tors. eta vs tors. theta energy: -122.198
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -1320.084413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.084413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.288077 (E_RNA)
where:
Base-Base interactions energy: -929.948
where: short stacking energy: -417.637
Base-Backbone interact. energy: -1.096
local terms energy: -394.244378
where:
bonds (distance) C4'-P energy: -72.505
bonds (distance) P-C4' energy: -70.425
flat angles C4'-P-C4' energy: -95.567
flat angles P-C4'-P energy: -42.927
tors. eta vs tors. theta energy: -112.821
Dist. restrs. and SS energy: 5.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -1274.664383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.664383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.263253 (E_RNA)
where:
Base-Base interactions energy: -874.953
where: short stacking energy: -365.094
Base-Backbone interact. energy: -2.109
local terms energy: -401.201378
where:
bonds (distance) C4'-P energy: -71.330
bonds (distance) P-C4' energy: -84.250
flat angles C4'-P-C4' energy: -94.621
flat angles P-C4'-P energy: -51.319
tors. eta vs tors. theta energy: -99.682
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -1194.211259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.211259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.981737 (E_RNA)
where:
Base-Base interactions energy: -836.169
where: short stacking energy: -358.042
Base-Backbone interact. energy: -1.559
local terms energy: -371.253589
where:
bonds (distance) C4'-P energy: -66.508
bonds (distance) P-C4' energy: -85.715
flat angles C4'-P-C4' energy: -85.401
flat angles P-C4'-P energy: -38.666
tors. eta vs tors. theta energy: -94.964
Dist. restrs. and SS energy: 14.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1700.713175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.713175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.453725 (E_RNA)
where:
Base-Base interactions energy: -1186.019
where: short stacking energy: -507.078
Base-Backbone interact. energy: -2.021
local terms energy: -514.414290
where:
bonds (distance) C4'-P energy: -90.344
bonds (distance) P-C4' energy: -86.433
flat angles C4'-P-C4' energy: -112.791
flat angles P-C4'-P energy: -75.579
tors. eta vs tors. theta energy: -149.267
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1618.013672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.013672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.741711 (E_RNA)
where:
Base-Base interactions energy: -1129.203
where: short stacking energy: -484.862
Base-Backbone interact. energy: -0.817
local terms energy: -489.721870
where:
bonds (distance) C4'-P energy: -87.471
bonds (distance) P-C4' energy: -88.233
flat angles C4'-P-C4' energy: -106.128
flat angles P-C4'-P energy: -70.103
tors. eta vs tors. theta energy: -137.787
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1627.097593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.097593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.745564 (E_RNA)
where:
Base-Base interactions energy: -1142.964
where: short stacking energy: -497.588
Base-Backbone interact. energy: -2.060
local terms energy: -484.721248
where:
bonds (distance) C4'-P energy: -71.773
bonds (distance) P-C4' energy: -90.611
flat angles C4'-P-C4' energy: -100.934
flat angles P-C4'-P energy: -75.172
tors. eta vs tors. theta energy: -146.232
Dist. restrs. and SS energy: 2.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1526.330748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.330748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.638816 (E_RNA)
where:
Base-Base interactions energy: -1078.929
where: short stacking energy: -479.089
Base-Backbone interact. energy: -1.764
local terms energy: -446.946145
where:
bonds (distance) C4'-P energy: -75.472
bonds (distance) P-C4' energy: -81.427
flat angles C4'-P-C4' energy: -92.113
flat angles P-C4'-P energy: -61.278
tors. eta vs tors. theta energy: -136.657
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1472.246752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.246752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.200447 (E_RNA)
where:
Base-Base interactions energy: -1027.445
where: short stacking energy: -441.947
Base-Backbone interact. energy: -2.128
local terms energy: -445.627913
where:
bonds (distance) C4'-P energy: -93.825
bonds (distance) P-C4' energy: -81.409
flat angles C4'-P-C4' energy: -85.569
flat angles P-C4'-P energy: -62.974
tors. eta vs tors. theta energy: -121.850
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1424.001347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.001347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.193641 (E_RNA)
where:
Base-Base interactions energy: -971.997
where: short stacking energy: -434.381
Base-Backbone interact. energy: -1.274
local terms energy: -452.922871
where:
bonds (distance) C4'-P energy: -77.995
bonds (distance) P-C4' energy: -89.492
flat angles C4'-P-C4' energy: -94.095
flat angles P-C4'-P energy: -69.508
tors. eta vs tors. theta energy: -121.833
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1360.546200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.546200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.770481 (E_RNA)
where:
Base-Base interactions energy: -960.442
where: short stacking energy: -418.219
Base-Backbone interact. energy: 1.926
local terms energy: -403.254105
where:
bonds (distance) C4'-P energy: -76.544
bonds (distance) P-C4' energy: -68.199
flat angles C4'-P-C4' energy: -76.266
flat angles P-C4'-P energy: -61.622
tors. eta vs tors. theta energy: -120.623
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -1263.254924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.254924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.122715 (E_RNA)
where:
Base-Base interactions energy: -874.412
where: short stacking energy: -370.047
Base-Backbone interact. energy: -2.082
local terms energy: -397.629438
where:
bonds (distance) C4'-P energy: -80.689
bonds (distance) P-C4' energy: -74.375
flat angles C4'-P-C4' energy: -94.258
flat angles P-C4'-P energy: -45.276
tors. eta vs tors. theta energy: -103.031
Dist. restrs. and SS energy: 10.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -1261.176424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.176424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.501098 (E_RNA)
where:
Base-Base interactions energy: -903.157
where: short stacking energy: -371.056
Base-Backbone interact. energy: -2.716
local terms energy: -359.627954
where:
bonds (distance) C4'-P energy: -60.303
bonds (distance) P-C4' energy: -72.493
flat angles C4'-P-C4' energy: -84.847
flat angles P-C4'-P energy: -42.335
tors. eta vs tors. theta energy: -99.650
Dist. restrs. and SS energy: 4.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -1220.345337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.345337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.221679 (E_RNA)
where:
Base-Base interactions energy: -858.357
where: short stacking energy: -341.932
Base-Backbone interact. energy: 6.448
local terms energy: -372.312849
where:
bonds (distance) C4'-P energy: -74.880
bonds (distance) P-C4' energy: -61.994
flat angles C4'-P-C4' energy: -92.294
flat angles P-C4'-P energy: -38.846
tors. eta vs tors. theta energy: -104.299
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1712.471424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.471424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.879623 (E_RNA)
where:
Base-Base interactions energy: -1203.080
where: short stacking energy: -527.714
Base-Backbone interact. energy: -0.159
local terms energy: -510.640810
where:
bonds (distance) C4'-P energy: -87.804
bonds (distance) P-C4' energy: -104.038
flat angles C4'-P-C4' energy: -101.588
flat angles P-C4'-P energy: -63.888
tors. eta vs tors. theta energy: -153.323
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1652.578052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.578052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.461122 (E_RNA)
where:
Base-Base interactions energy: -1161.051
where: short stacking energy: -522.719
Base-Backbone interact. energy: -1.601
local terms energy: -491.809175
where:
bonds (distance) C4'-P energy: -87.624
bonds (distance) P-C4' energy: -79.952
flat angles C4'-P-C4' energy: -102.860
flat angles P-C4'-P energy: -73.210
tors. eta vs tors. theta energy: -148.163
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1618.582393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.582393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1620.266668 (E_RNA)
where:
Base-Base interactions energy: -1122.958
where: short stacking energy: -490.788
Base-Backbone interact. energy: -1.709
local terms energy: -495.599816
where:
bonds (distance) C4'-P energy: -93.826
bonds (distance) P-C4' energy: -81.931
flat angles C4'-P-C4' energy: -107.205
flat angles P-C4'-P energy: -69.623
tors. eta vs tors. theta energy: -143.015
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1539.672596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.672596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.729284 (E_RNA)
where:
Base-Base interactions energy: -1059.431
where: short stacking energy: -456.912
Base-Backbone interact. energy: -1.019
local terms energy: -481.279217
where:
bonds (distance) C4'-P energy: -83.445
bonds (distance) P-C4' energy: -92.273
flat angles C4'-P-C4' energy: -106.296
flat angles P-C4'-P energy: -65.022
tors. eta vs tors. theta energy: -134.244
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1474.448545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.448545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.106222 (E_RNA)
where:
Base-Base interactions energy: -1021.225
where: short stacking energy: -439.736
Base-Backbone interact. energy: -2.467
local terms energy: -452.413631
where:
bonds (distance) C4'-P energy: -68.528
bonds (distance) P-C4' energy: -91.833
flat angles C4'-P-C4' energy: -98.825
flat angles P-C4'-P energy: -68.496
tors. eta vs tors. theta energy: -124.732
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1411.019692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.019692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.981409 (E_RNA)
where:
Base-Base interactions energy: -984.904
where: short stacking energy: -431.565
Base-Backbone interact. energy: -0.814
local terms energy: -427.263609
where:
bonds (distance) C4'-P energy: -76.186
bonds (distance) P-C4' energy: -81.121
flat angles C4'-P-C4' energy: -84.186
flat angles P-C4'-P energy: -58.448
tors. eta vs tors. theta energy: -127.323
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -1327.123384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.123384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.119603 (E_RNA)
where:
Base-Base interactions energy: -920.750
where: short stacking energy: -399.320
Base-Backbone interact. energy: 2.423
local terms energy: -410.793173
where:
bonds (distance) C4'-P energy: -69.085
bonds (distance) P-C4' energy: -91.546
flat angles C4'-P-C4' energy: -81.275
flat angles P-C4'-P energy: -66.036
tors. eta vs tors. theta energy: -102.850
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -1362.097589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.097589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.405338 (E_RNA)
where:
Base-Base interactions energy: -949.982
where: short stacking energy: -392.988
Base-Backbone interact. energy: -1.046
local terms energy: -413.377163
where:
bonds (distance) C4'-P energy: -78.902
bonds (distance) P-C4' energy: -81.308
flat angles C4'-P-C4' energy: -86.228
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -116.631
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -1246.708017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.708017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.983563 (E_RNA)
where:
Base-Base interactions energy: -853.878
where: short stacking energy: -365.449
Base-Backbone interact. energy: -1.937
local terms energy: -400.167769
where:
bonds (distance) C4'-P energy: -74.468
bonds (distance) P-C4' energy: -69.598
flat angles C4'-P-C4' energy: -97.372
flat angles P-C4'-P energy: -63.886
tors. eta vs tors. theta energy: -94.844
Dist. restrs. and SS energy: 9.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -1224.669663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.669663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.975566 (E_RNA)
where:
Base-Base interactions energy: -867.051
where: short stacking energy: -378.389
Base-Backbone interact. energy: 5.033
local terms energy: -368.958130
where:
bonds (distance) C4'-P energy: -71.449
bonds (distance) P-C4' energy: -55.530
flat angles C4'-P-C4' energy: -83.248
flat angles P-C4'-P energy: -50.760
tors. eta vs tors. theta energy: -107.972
Dist. restrs. and SS energy: 6.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1703.396985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.396985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.136454 (E_RNA)
where:
Base-Base interactions energy: -1186.081
where: short stacking energy: -516.842
Base-Backbone interact. energy: -1.481
local terms energy: -518.575001
where:
bonds (distance) C4'-P energy: -85.444
bonds (distance) P-C4' energy: -95.256
flat angles C4'-P-C4' energy: -113.369
flat angles P-C4'-P energy: -76.148
tors. eta vs tors. theta energy: -148.358
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1654.552434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.552434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.746215 (E_RNA)
where:
Base-Base interactions energy: -1164.339
where: short stacking energy: -504.568
Base-Backbone interact. energy: -1.228
local terms energy: -490.179873
where:
bonds (distance) C4'-P energy: -85.809
bonds (distance) P-C4' energy: -84.704
flat angles C4'-P-C4' energy: -106.871
flat angles P-C4'-P energy: -69.636
tors. eta vs tors. theta energy: -143.160
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1585.306589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.306589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.948387 (E_RNA)
where:
Base-Base interactions energy: -1098.864
where: short stacking energy: -473.317
Base-Backbone interact. energy: -2.393
local terms energy: -486.691515
where:
bonds (distance) C4'-P energy: -86.095
bonds (distance) P-C4' energy: -93.934
flat angles C4'-P-C4' energy: -95.237
flat angles P-C4'-P energy: -67.492
tors. eta vs tors. theta energy: -143.933
Dist. restrs. and SS energy: 2.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1549.483155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.483155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.797741 (E_RNA)
where:
Base-Base interactions energy: -1055.090
where: short stacking energy: -478.558
Base-Backbone interact. energy: -0.094
local terms energy: -496.613868
where:
bonds (distance) C4'-P energy: -85.104
bonds (distance) P-C4' energy: -94.726
flat angles C4'-P-C4' energy: -104.491
flat angles P-C4'-P energy: -70.113
tors. eta vs tors. theta energy: -142.179
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1492.906996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.906996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.056620 (E_RNA)
where:
Base-Base interactions energy: -1055.197
where: short stacking energy: -450.880
Base-Backbone interact. energy: -1.225
local terms energy: -438.635254
where:
bonds (distance) C4'-P energy: -81.624
bonds (distance) P-C4' energy: -77.570
flat angles C4'-P-C4' energy: -98.553
flat angles P-C4'-P energy: -52.271
tors. eta vs tors. theta energy: -128.617
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1435.487544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.205162 (E_RNA)
where:
Base-Base interactions energy: -1023.051
where: short stacking energy: -437.631
Base-Backbone interact. energy: 0.020
local terms energy: -415.174792
where:
bonds (distance) C4'-P energy: -77.943
bonds (distance) P-C4' energy: -70.665
flat angles C4'-P-C4' energy: -99.865
flat angles P-C4'-P energy: -45.526
tors. eta vs tors. theta energy: -121.176
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1373.168486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.168486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.244252 (E_RNA)
where:
Base-Base interactions energy: -960.432
where: short stacking energy: -438.814
Base-Backbone interact. energy: -2.857
local terms energy: -411.954383
where:
bonds (distance) C4'-P energy: -75.445
bonds (distance) P-C4' energy: -81.259
flat angles C4'-P-C4' energy: -89.111
flat angles P-C4'-P energy: -54.603
tors. eta vs tors. theta energy: -111.536
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -1289.767189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.767189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.580233 (E_RNA)
where:
Base-Base interactions energy: -921.762
where: short stacking energy: -385.233
Base-Backbone interact. energy: 1.168
local terms energy: -371.986955
where:
bonds (distance) C4'-P energy: -84.553
bonds (distance) P-C4' energy: -81.350
flat angles C4'-P-C4' energy: -78.801
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -100.452
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -1284.428210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.711446 (E_RNA)
where:
Base-Base interactions energy: -911.953
where: short stacking energy: -373.735
Base-Backbone interact. energy: -0.425
local terms energy: -375.333252
where:
bonds (distance) C4'-P energy: -79.620
bonds (distance) P-C4' energy: -72.669
flat angles C4'-P-C4' energy: -71.168
flat angles P-C4'-P energy: -53.116
tors. eta vs tors. theta energy: -98.760
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -1209.750012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.750012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.821309 (E_RNA)
where:
Base-Base interactions energy: -852.533
where: short stacking energy: -361.983
Base-Backbone interact. energy: -0.040
local terms energy: -362.248306
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -69.162
flat angles C4'-P-C4' energy: -93.299
flat angles P-C4'-P energy: -43.328
tors. eta vs tors. theta energy: -101.141
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1707.707315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.707315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.907611 (E_RNA)
where:
Base-Base interactions energy: -1202.979
where: short stacking energy: -524.503
Base-Backbone interact. energy: -0.979
local terms energy: -504.949397
where:
bonds (distance) C4'-P energy: -93.574
bonds (distance) P-C4' energy: -88.802
flat angles C4'-P-C4' energy: -97.690
flat angles P-C4'-P energy: -67.434
tors. eta vs tors. theta energy: -157.449
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1617.375414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.375414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.347908 (E_RNA)
where:
Base-Base interactions energy: -1128.640
where: short stacking energy: -484.667
Base-Backbone interact. energy: -1.334
local terms energy: -489.374156
where:
bonds (distance) C4'-P energy: -87.804
bonds (distance) P-C4' energy: -88.554
flat angles C4'-P-C4' energy: -111.450
flat angles P-C4'-P energy: -62.097
tors. eta vs tors. theta energy: -139.470
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1624.625202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.625202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.283141 (E_RNA)
where:
Base-Base interactions energy: -1124.009
where: short stacking energy: -476.041
Base-Backbone interact. energy: 0.131
local terms energy: -502.405495
where:
bonds (distance) C4'-P energy: -92.159
bonds (distance) P-C4' energy: -93.531
flat angles C4'-P-C4' energy: -107.147
flat angles P-C4'-P energy: -66.019
tors. eta vs tors. theta energy: -143.549
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1537.467239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.467239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.765958 (E_RNA)
where:
Base-Base interactions energy: -1084.480
where: short stacking energy: -463.594
Base-Backbone interact. energy: -2.951
local terms energy: -452.334954
where:
bonds (distance) C4'-P energy: -83.487
bonds (distance) P-C4' energy: -68.643
flat angles C4'-P-C4' energy: -98.559
flat angles P-C4'-P energy: -66.285
tors. eta vs tors. theta energy: -135.361
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1473.888819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.895675 (E_RNA)
where:
Base-Base interactions energy: -1016.261
where: short stacking energy: -435.183
Base-Backbone interact. energy: -1.553
local terms energy: -459.081722
where:
bonds (distance) C4'-P energy: -76.551
bonds (distance) P-C4' energy: -100.152
flat angles C4'-P-C4' energy: -90.879
flat angles P-C4'-P energy: -69.345
tors. eta vs tors. theta energy: -122.155
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -1407.404071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.404071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.013666 (E_RNA)
where:
Base-Base interactions energy: -974.837
where: short stacking energy: -434.060
Base-Backbone interact. energy: -0.669
local terms energy: -434.507737
where:
bonds (distance) C4'-P energy: -88.558
bonds (distance) P-C4' energy: -76.446
flat angles C4'-P-C4' energy: -87.851
flat angles P-C4'-P energy: -63.071
tors. eta vs tors. theta energy: -118.581
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -1366.404798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.404798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.737930 (E_RNA)
where:
Base-Base interactions energy: -955.587
where: short stacking energy: -411.745
Base-Backbone interact. energy: 1.112
local terms energy: -414.262824
where:
bonds (distance) C4'-P energy: -66.212
bonds (distance) P-C4' energy: -79.317
flat angles C4'-P-C4' energy: -94.004
flat angles P-C4'-P energy: -58.314
tors. eta vs tors. theta energy: -116.415
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -1304.436896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.436896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.420103 (E_RNA)
where:
Base-Base interactions energy: -913.280
where: short stacking energy: -391.828
Base-Backbone interact. energy: 1.340
local terms energy: -394.479665
where:
bonds (distance) C4'-P energy: -68.651
bonds (distance) P-C4' energy: -82.228
flat angles C4'-P-C4' energy: -88.305
flat angles P-C4'-P energy: -53.007
tors. eta vs tors. theta energy: -102.288
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -1335.556000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.556000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.629380 (E_RNA)
where:
Base-Base interactions energy: -939.264
where: short stacking energy: -374.020
Base-Backbone interact. energy: -0.193
local terms energy: -398.171925
where:
bonds (distance) C4'-P energy: -71.771
bonds (distance) P-C4' energy: -69.486
flat angles C4'-P-C4' energy: -92.026
flat angles P-C4'-P energy: -60.285
tors. eta vs tors. theta energy: -104.603
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -1220.969354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.969354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.082421 (E_RNA)
where:
Base-Base interactions energy: -857.411
where: short stacking energy: -345.831
Base-Backbone interact. energy: -0.155
local terms energy: -368.515983
where:
bonds (distance) C4'-P energy: -70.874
bonds (distance) P-C4' energy: -69.646
flat angles C4'-P-C4' energy: -82.678
flat angles P-C4'-P energy: -56.687
tors. eta vs tors. theta energy: -88.632
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1699.098619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.098619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.344710 (E_RNA)
where:
Base-Base interactions energy: -1204.800
where: short stacking energy: -501.039
Base-Backbone interact. energy: -2.793
local terms energy: -492.751186
where:
bonds (distance) C4'-P energy: -90.076
bonds (distance) P-C4' energy: -86.700
flat angles C4'-P-C4' energy: -112.925
flat angles P-C4'-P energy: -58.875
tors. eta vs tors. theta energy: -144.174
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1618.609627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.397203 (E_RNA)
where:
Base-Base interactions energy: -1114.632
where: short stacking energy: -496.515
Base-Backbone interact. energy: -1.145
local terms energy: -505.619679
where:
bonds (distance) C4'-P energy: -98.568
bonds (distance) P-C4' energy: -95.292
flat angles C4'-P-C4' energy: -105.788
flat angles P-C4'-P energy: -63.594
tors. eta vs tors. theta energy: -142.378
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1602.358650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.358650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.826025 (E_RNA)
where:
Base-Base interactions energy: -1120.365
where: short stacking energy: -482.358
Base-Backbone interact. energy: -1.384
local terms energy: -483.076667
where:
bonds (distance) C4'-P energy: -78.072
bonds (distance) P-C4' energy: -94.346
flat angles C4'-P-C4' energy: -110.465
flat angles P-C4'-P energy: -58.656
tors. eta vs tors. theta energy: -141.538
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1542.116625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.116625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.318635 (E_RNA)
where:
Base-Base interactions energy: -1095.647
where: short stacking energy: -450.576
Base-Backbone interact. energy: 0.449
local terms energy: -449.121428
where:
bonds (distance) C4'-P energy: -84.003
bonds (distance) P-C4' energy: -82.294
flat angles C4'-P-C4' energy: -90.499
flat angles P-C4'-P energy: -61.789
tors. eta vs tors. theta energy: -130.537
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1468.537520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.537520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.122636 (E_RNA)
where:
Base-Base interactions energy: -1041.213
where: short stacking energy: -457.877
Base-Backbone interact. energy: -0.557
local terms energy: -428.352787
where:
bonds (distance) C4'-P energy: -69.637
bonds (distance) P-C4' energy: -86.065
flat angles C4'-P-C4' energy: -96.643
flat angles P-C4'-P energy: -63.187
tors. eta vs tors. theta energy: -112.821
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1400.402704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.329245 (E_RNA)
where:
Base-Base interactions energy: -977.781
where: short stacking energy: -439.392
Base-Backbone interact. energy: -0.075
local terms energy: -425.473190
where:
bonds (distance) C4'-P energy: -77.815
bonds (distance) P-C4' energy: -79.882
flat angles C4'-P-C4' energy: -89.862
flat angles P-C4'-P energy: -60.913
tors. eta vs tors. theta energy: -117.001
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1351.636444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.636444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.912002 (E_RNA)
where:
Base-Base interactions energy: -928.148
where: short stacking energy: -382.868
Base-Backbone interact. energy: 0.631
local terms energy: -427.394482
where:
bonds (distance) C4'-P energy: -78.044
bonds (distance) P-C4' energy: -94.832
flat angles C4'-P-C4' energy: -98.175
flat angles P-C4'-P energy: -54.577
tors. eta vs tors. theta energy: -101.767
Dist. restrs. and SS energy: 3.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1304.559568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.559568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.993831 (E_RNA)
where:
Base-Base interactions energy: -925.769
where: short stacking energy: -396.509
Base-Backbone interact. energy: 2.585
local terms energy: -382.809817
where:
bonds (distance) C4'-P energy: -50.683
bonds (distance) P-C4' energy: -72.606
flat angles C4'-P-C4' energy: -98.113
flat angles P-C4'-P energy: -68.918
tors. eta vs tors. theta energy: -92.490
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -1317.914855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.914855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.751335 (E_RNA)
where:
Base-Base interactions energy: -929.591
where: short stacking energy: -382.802
Base-Backbone interact. energy: 0.661
local terms energy: -390.820878
where:
bonds (distance) C4'-P energy: -65.490
bonds (distance) P-C4' energy: -72.744
flat angles C4'-P-C4' energy: -87.189
flat angles P-C4'-P energy: -60.556
tors. eta vs tors. theta energy: -104.842
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -1206.578994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.438722 (E_RNA)
where:
Base-Base interactions energy: -829.183
where: short stacking energy: -360.998
Base-Backbone interact. energy: 0.596
local terms energy: -383.852140
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -66.682
flat angles C4'-P-C4' energy: -85.675
flat angles P-C4'-P energy: -57.352
tors. eta vs tors. theta energy: -107.982
Dist. restrs. and SS energy: 5.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1716.700177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.700177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.866040 (E_RNA)
where:
Base-Base interactions energy: -1213.058
where: short stacking energy: -503.163
Base-Backbone interact. energy: 0.446
local terms energy: -505.253661
where:
bonds (distance) C4'-P energy: -89.541
bonds (distance) P-C4' energy: -89.831
flat angles C4'-P-C4' energy: -103.322
flat angles P-C4'-P energy: -69.647
tors. eta vs tors. theta energy: -152.912
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1634.616278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.616278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.091773 (E_RNA)
where:
Base-Base interactions energy: -1133.620
where: short stacking energy: -488.096
Base-Backbone interact. energy: -0.061
local terms energy: -502.410715
where:
bonds (distance) C4'-P energy: -94.092
bonds (distance) P-C4' energy: -88.290
flat angles C4'-P-C4' energy: -112.085
flat angles P-C4'-P energy: -64.690
tors. eta vs tors. theta energy: -143.255
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1595.013194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.013194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.426022 (E_RNA)
where:
Base-Base interactions energy: -1123.466
where: short stacking energy: -488.879
Base-Backbone interact. energy: -2.595
local terms energy: -470.364810
where:
bonds (distance) C4'-P energy: -75.833
bonds (distance) P-C4' energy: -91.684
flat angles C4'-P-C4' energy: -99.485
flat angles P-C4'-P energy: -65.842
tors. eta vs tors. theta energy: -137.521
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1559.987689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.987689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.139029 (E_RNA)
where:
Base-Base interactions energy: -1105.396
where: short stacking energy: -482.718
Base-Backbone interact. energy: 1.854
local terms energy: -458.597046
where:
bonds (distance) C4'-P energy: -76.365
bonds (distance) P-C4' energy: -78.860
flat angles C4'-P-C4' energy: -104.890
flat angles P-C4'-P energy: -58.696
tors. eta vs tors. theta energy: -139.786
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1434.090557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.090557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.637958 (E_RNA)
where:
Base-Base interactions energy: -988.730
where: short stacking energy: -439.430
Base-Backbone interact. energy: 0.401
local terms energy: -447.308947
where:
bonds (distance) C4'-P energy: -74.547
bonds (distance) P-C4' energy: -85.681
flat angles C4'-P-C4' energy: -102.175
flat angles P-C4'-P energy: -60.836
tors. eta vs tors. theta energy: -124.070
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1403.728943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.728943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.569761 (E_RNA)
where:
Base-Base interactions energy: -993.853
where: short stacking energy: -426.770
Base-Backbone interact. energy: -1.094
local terms energy: -411.623228
where:
bonds (distance) C4'-P energy: -67.126
bonds (distance) P-C4' energy: -69.491
flat angles C4'-P-C4' energy: -97.478
flat angles P-C4'-P energy: -58.823
tors. eta vs tors. theta energy: -118.705
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -1361.679797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.679797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.990691 (E_RNA)
where:
Base-Base interactions energy: -944.763
where: short stacking energy: -412.702
Base-Backbone interact. energy: 5.764
local terms energy: -423.991851
where:
bonds (distance) C4'-P energy: -71.954
bonds (distance) P-C4' energy: -97.157
flat angles C4'-P-C4' energy: -90.445
flat angles P-C4'-P energy: -55.403
tors. eta vs tors. theta energy: -109.032
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -1324.102266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.102266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.098685 (E_RNA)
where:
Base-Base interactions energy: -926.737
where: short stacking energy: -377.855
Base-Backbone interact. energy: -0.793
local terms energy: -402.569049
where:
bonds (distance) C4'-P energy: -67.839
bonds (distance) P-C4' energy: -77.891
flat angles C4'-P-C4' energy: -85.338
flat angles P-C4'-P energy: -58.973
tors. eta vs tors. theta energy: -112.529
Dist. restrs. and SS energy: 5.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -1314.777299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.777299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.104586 (E_RNA)
where:
Base-Base interactions energy: -937.726
where: short stacking energy: -390.532
Base-Backbone interact. energy: 0.410
local terms energy: -379.788107
where:
bonds (distance) C4'-P energy: -73.800
bonds (distance) P-C4' energy: -69.496
flat angles C4'-P-C4' energy: -84.883
flat angles P-C4'-P energy: -48.206
tors. eta vs tors. theta energy: -103.403
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -1230.521861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.521861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.770412 (E_RNA)
where:
Base-Base interactions energy: -852.977
where: short stacking energy: -340.294
Base-Backbone interact. energy: -1.831
local terms energy: -377.961877
where:
bonds (distance) C4'-P energy: -81.441
bonds (distance) P-C4' energy: -73.676
flat angles C4'-P-C4' energy: -87.108
flat angles P-C4'-P energy: -51.873
tors. eta vs tors. theta energy: -83.864
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1698.240542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.240542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.254236 (E_RNA)
where:
Base-Base interactions energy: -1183.150
where: short stacking energy: -501.075
Base-Backbone interact. energy: -3.507
local terms energy: -513.597503
where:
bonds (distance) C4'-P energy: -96.754
bonds (distance) P-C4' energy: -101.951
flat angles C4'-P-C4' energy: -99.136
flat angles P-C4'-P energy: -70.129
tors. eta vs tors. theta energy: -145.627
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1624.504747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.504747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.253420 (E_RNA)
where:
Base-Base interactions energy: -1145.754
where: short stacking energy: -504.420
Base-Backbone interact. energy: -0.636
local terms energy: -478.863551
where:
bonds (distance) C4'-P energy: -85.690
bonds (distance) P-C4' energy: -82.360
flat angles C4'-P-C4' energy: -92.996
flat angles P-C4'-P energy: -70.644
tors. eta vs tors. theta energy: -147.172
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1587.198133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.198133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.596795 (E_RNA)
where:
Base-Base interactions energy: -1103.885
where: short stacking energy: -470.883
Base-Backbone interact. energy: -0.571
local terms energy: -484.140769
where:
bonds (distance) C4'-P energy: -82.343
bonds (distance) P-C4' energy: -90.368
flat angles C4'-P-C4' energy: -104.909
flat angles P-C4'-P energy: -70.127
tors. eta vs tors. theta energy: -136.394
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1540.771160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.771160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.454530 (E_RNA)
where:
Base-Base interactions energy: -1072.770
where: short stacking energy: -453.371
Base-Backbone interact. energy: -1.840
local terms energy: -468.844498
where:
bonds (distance) C4'-P energy: -91.768
bonds (distance) P-C4' energy: -85.547
flat angles C4'-P-C4' energy: -104.548
flat angles P-C4'-P energy: -58.474
tors. eta vs tors. theta energy: -128.507
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1452.046436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.046436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.752363 (E_RNA)
where:
Base-Base interactions energy: -1021.202
where: short stacking energy: -410.174
Base-Backbone interact. energy: -1.753
local terms energy: -430.797034
where:
bonds (distance) C4'-P energy: -82.169
bonds (distance) P-C4' energy: -75.066
flat angles C4'-P-C4' energy: -96.488
flat angles P-C4'-P energy: -66.323
tors. eta vs tors. theta energy: -110.750
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1399.599443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.599443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.725226 (E_RNA)
where:
Base-Base interactions energy: -982.759
where: short stacking energy: -409.198
Base-Backbone interact. energy: -0.281
local terms energy: -417.685424
where:
bonds (distance) C4'-P energy: -87.727
bonds (distance) P-C4' energy: -68.790
flat angles C4'-P-C4' energy: -97.401
flat angles P-C4'-P energy: -55.993
tors. eta vs tors. theta energy: -107.774
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -1344.680269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.680269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.632654 (E_RNA)
where:
Base-Base interactions energy: -936.757
where: short stacking energy: -396.080
Base-Backbone interact. energy: -0.136
local terms energy: -409.739314
where:
bonds (distance) C4'-P energy: -56.831
bonds (distance) P-C4' energy: -87.674
flat angles C4'-P-C4' energy: -93.075
flat angles P-C4'-P energy: -55.762
tors. eta vs tors. theta energy: -116.397
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1294.453487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.453487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.357027 (E_RNA)
where:
Base-Base interactions energy: -895.893
where: short stacking energy: -402.947
Base-Backbone interact. energy: -1.595
local terms energy: -399.869184
where:
bonds (distance) C4'-P energy: -72.802
bonds (distance) P-C4' energy: -81.843
flat angles C4'-P-C4' energy: -76.122
flat angles P-C4'-P energy: -59.485
tors. eta vs tors. theta energy: -109.618
Dist. restrs. and SS energy: 2.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -1277.825472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.825472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.224799 (E_RNA)
where:
Base-Base interactions energy: -908.759
where: short stacking energy: -377.272
Base-Backbone interact. energy: -2.266
local terms energy: -368.199983
where:
bonds (distance) C4'-P energy: -60.901
bonds (distance) P-C4' energy: -80.344
flat angles C4'-P-C4' energy: -78.869
flat angles P-C4'-P energy: -43.203
tors. eta vs tors. theta energy: -104.883
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -1217.347693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.347693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.350384 (E_RNA)
where:
Base-Base interactions energy: -866.516
where: short stacking energy: -372.801
Base-Backbone interact. energy: -0.823
local terms energy: -353.011001
where:
bonds (distance) C4'-P energy: -69.624
bonds (distance) P-C4' energy: -62.431
flat angles C4'-P-C4' energy: -86.354
flat angles P-C4'-P energy: -41.026
tors. eta vs tors. theta energy: -93.575
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1718.171102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.293863 (E_RNA)
where:
Base-Base interactions energy: -1194.033
where: short stacking energy: -503.893
Base-Backbone interact. energy: -0.125
local terms energy: -525.136268
where:
bonds (distance) C4'-P energy: -86.964
bonds (distance) P-C4' energy: -96.208
flat angles C4'-P-C4' energy: -109.658
flat angles P-C4'-P energy: -80.536
tors. eta vs tors. theta energy: -151.770
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1629.321972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.321972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.188588 (E_RNA)
where:
Base-Base interactions energy: -1147.769
where: short stacking energy: -504.628
Base-Backbone interact. energy: -0.707
local terms energy: -482.712253
where:
bonds (distance) C4'-P energy: -93.705
bonds (distance) P-C4' energy: -77.145
flat angles C4'-P-C4' energy: -95.509
flat angles P-C4'-P energy: -72.818
tors. eta vs tors. theta energy: -143.535
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1563.128491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.128491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.565205 (E_RNA)
where:
Base-Base interactions energy: -1096.328
where: short stacking energy: -472.710
Base-Backbone interact. energy: -2.628
local terms energy: -465.609121
where:
bonds (distance) C4'-P energy: -79.901
bonds (distance) P-C4' energy: -87.997
flat angles C4'-P-C4' energy: -104.010
flat angles P-C4'-P energy: -63.554
tors. eta vs tors. theta energy: -130.147
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1569.856722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.856722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.205334 (E_RNA)
where:
Base-Base interactions energy: -1109.998
where: short stacking energy: -465.914
Base-Backbone interact. energy: -1.171
local terms energy: -461.036580
where:
bonds (distance) C4'-P energy: -74.761
bonds (distance) P-C4' energy: -77.933
flat angles C4'-P-C4' energy: -95.082
flat angles P-C4'-P energy: -66.617
tors. eta vs tors. theta energy: -146.643
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1433.130088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.130088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.918267 (E_RNA)
where:
Base-Base interactions energy: -1016.130
where: short stacking energy: -421.854
Base-Backbone interact. energy: -0.379
local terms energy: -417.409205
where:
bonds (distance) C4'-P energy: -72.293
bonds (distance) P-C4' energy: -78.477
flat angles C4'-P-C4' energy: -91.308
flat angles P-C4'-P energy: -58.639
tors. eta vs tors. theta energy: -116.691
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1410.580635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.580635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.126509 (E_RNA)
where:
Base-Base interactions energy: -966.332
where: short stacking energy: -418.444
Base-Backbone interact. energy: 2.155
local terms energy: -447.949854
where:
bonds (distance) C4'-P energy: -82.329
bonds (distance) P-C4' energy: -77.190
flat angles C4'-P-C4' energy: -106.832
flat angles P-C4'-P energy: -67.163
tors. eta vs tors. theta energy: -114.435
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -1385.986697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.986697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.288608 (E_RNA)
where:
Base-Base interactions energy: -955.430
where: short stacking energy: -409.417
Base-Backbone interact. energy: -1.213
local terms energy: -430.646227
where:
bonds (distance) C4'-P energy: -85.228
bonds (distance) P-C4' energy: -77.871
flat angles C4'-P-C4' energy: -95.786
flat angles P-C4'-P energy: -59.719
tors. eta vs tors. theta energy: -112.043
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -1333.262739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.262739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.987734 (E_RNA)
where:
Base-Base interactions energy: -930.106
where: short stacking energy: -389.171
Base-Backbone interact. energy: 1.549
local terms energy: -407.431650
where:
bonds (distance) C4'-P energy: -69.148
bonds (distance) P-C4' energy: -73.915
flat angles C4'-P-C4' energy: -94.267
flat angles P-C4'-P energy: -65.700
tors. eta vs tors. theta energy: -104.401
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -1276.437736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.437736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.133012 (E_RNA)
where:
Base-Base interactions energy: -898.839
where: short stacking energy: -374.821
Base-Backbone interact. energy: -0.928
local terms energy: -378.366076
where:
bonds (distance) C4'-P energy: -59.650
bonds (distance) P-C4' energy: -68.298
flat angles C4'-P-C4' energy: -84.683
flat angles P-C4'-P energy: -60.721
tors. eta vs tors. theta energy: -105.014
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -1191.934281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.934281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.472288 (E_RNA)
where:
Base-Base interactions energy: -838.046
where: short stacking energy: -347.629
Base-Backbone interact. energy: 1.895
local terms energy: -358.320772
where:
bonds (distance) C4'-P energy: -76.046
bonds (distance) P-C4' energy: -73.084
flat angles C4'-P-C4' energy: -69.760
flat angles P-C4'-P energy: -33.634
tors. eta vs tors. theta energy: -105.797
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1700.124288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.124288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.966331 (E_RNA)
where:
Base-Base interactions energy: -1183.960
where: short stacking energy: -504.343
Base-Backbone interact. energy: -2.965
local terms energy: -515.041464
where:
bonds (distance) C4'-P energy: -80.954
bonds (distance) P-C4' energy: -97.191
flat angles C4'-P-C4' energy: -112.072
flat angles P-C4'-P energy: -77.152
tors. eta vs tors. theta energy: -147.672
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1622.927752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.927752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.979114 (E_RNA)
where:
Base-Base interactions energy: -1137.191
where: short stacking energy: -510.749
Base-Backbone interact. energy: -1.108
local terms energy: -486.680423
where:
bonds (distance) C4'-P energy: -78.786
bonds (distance) P-C4' energy: -88.175
flat angles C4'-P-C4' energy: -104.017
flat angles P-C4'-P energy: -70.703
tors. eta vs tors. theta energy: -144.999
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1568.669693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.669693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.588887 (E_RNA)
where:
Base-Base interactions energy: -1084.182
where: short stacking energy: -456.152
Base-Backbone interact. energy: -1.795
local terms energy: -483.612045
where:
bonds (distance) C4'-P energy: -93.063
bonds (distance) P-C4' energy: -82.961
flat angles C4'-P-C4' energy: -104.463
flat angles P-C4'-P energy: -75.456
tors. eta vs tors. theta energy: -127.669
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1512.120085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.120085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.625858 (E_RNA)
where:
Base-Base interactions energy: -1069.266
where: short stacking energy: -438.843
Base-Backbone interact. energy: 1.897
local terms energy: -447.257641
where:
bonds (distance) C4'-P energy: -70.755
bonds (distance) P-C4' energy: -82.412
flat angles C4'-P-C4' energy: -99.244
flat angles P-C4'-P energy: -67.544
tors. eta vs tors. theta energy: -127.303
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1470.405678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.405678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.482972 (E_RNA)
where:
Base-Base interactions energy: -1009.367
where: short stacking energy: -449.465
Base-Backbone interact. energy: 1.494
local terms energy: -465.610012
where:
bonds (distance) C4'-P energy: -77.422
bonds (distance) P-C4' energy: -89.517
flat angles C4'-P-C4' energy: -102.366
flat angles P-C4'-P energy: -70.023
tors. eta vs tors. theta energy: -126.282
Dist. restrs. and SS energy: 3.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1385.726180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.726180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.210366 (E_RNA)
where:
Base-Base interactions energy: -971.015
where: short stacking energy: -409.242
Base-Backbone interact. energy: -0.893
local terms energy: -416.302012
where:
bonds (distance) C4'-P energy: -75.810
bonds (distance) P-C4' energy: -84.793
flat angles C4'-P-C4' energy: -89.650
flat angles P-C4'-P energy: -55.899
tors. eta vs tors. theta energy: -110.150
Dist. restrs. and SS energy: 2.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -1368.440329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.440329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.595313 (E_RNA)
where:
Base-Base interactions energy: -965.597
where: short stacking energy: -405.424
Base-Backbone interact. energy: -0.416
local terms energy: -404.582496
where:
bonds (distance) C4'-P energy: -68.881
bonds (distance) P-C4' energy: -76.469
flat angles C4'-P-C4' energy: -89.369
flat angles P-C4'-P energy: -58.918
tors. eta vs tors. theta energy: -110.945
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -1332.226222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.226222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.996960 (E_RNA)
where:
Base-Base interactions energy: -919.455
where: short stacking energy: -396.581
Base-Backbone interact. energy: 1.098
local terms energy: -417.640333
where:
bonds (distance) C4'-P energy: -79.888
bonds (distance) P-C4' energy: -87.788
flat angles C4'-P-C4' energy: -86.323
flat angles P-C4'-P energy: -61.317
tors. eta vs tors. theta energy: -102.324
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -1292.801202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.801202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.873006 (E_RNA)
where:
Base-Base interactions energy: -917.374
where: short stacking energy: -371.112
Base-Backbone interact. energy: 0.141
local terms energy: -378.639814
where:
bonds (distance) C4'-P energy: -61.075
bonds (distance) P-C4' energy: -76.999
flat angles C4'-P-C4' energy: -96.252
flat angles P-C4'-P energy: -34.827
tors. eta vs tors. theta energy: -109.488
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -1191.532555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.532555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.976042 (E_RNA)
where:
Base-Base interactions energy: -852.793
where: short stacking energy: -338.814
Base-Backbone interact. energy: -3.113
local terms energy: -339.070103
where:
bonds (distance) C4'-P energy: -61.881
bonds (distance) P-C4' energy: -67.806
flat angles C4'-P-C4' energy: -75.703
flat angles P-C4'-P energy: -53.106
tors. eta vs tors. theta energy: -80.575
Dist. restrs. and SS energy: 3.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1691.042099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.042099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.843808 (E_RNA)
where:
Base-Base interactions energy: -1180.522
where: short stacking energy: -508.964
Base-Backbone interact. energy: -1.201
local terms energy: -510.120827
where:
bonds (distance) C4'-P energy: -92.905
bonds (distance) P-C4' energy: -80.994
flat angles C4'-P-C4' energy: -112.069
flat angles P-C4'-P energy: -73.502
tors. eta vs tors. theta energy: -150.652
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1647.335976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.335976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.636842 (E_RNA)
where:
Base-Base interactions energy: -1140.578
where: short stacking energy: -513.667
Base-Backbone interact. energy: -2.496
local terms energy: -506.562364
where:
bonds (distance) C4'-P energy: -81.577
bonds (distance) P-C4' energy: -90.378
flat angles C4'-P-C4' energy: -106.843
flat angles P-C4'-P energy: -80.118
tors. eta vs tors. theta energy: -147.645
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1580.148417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.148417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.649940 (E_RNA)
where:
Base-Base interactions energy: -1108.073
where: short stacking energy: -472.868
Base-Backbone interact. energy: -1.121
local terms energy: -472.456035
where:
bonds (distance) C4'-P energy: -85.111
bonds (distance) P-C4' energy: -96.184
flat angles C4'-P-C4' energy: -97.183
flat angles P-C4'-P energy: -67.872
tors. eta vs tors. theta energy: -126.106
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1522.484544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.484544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.873255 (E_RNA)
where:
Base-Base interactions energy: -1061.970
where: short stacking energy: -439.977
Base-Backbone interact. energy: -0.925
local terms energy: -461.978961
where:
bonds (distance) C4'-P energy: -75.605
bonds (distance) P-C4' energy: -91.411
flat angles C4'-P-C4' energy: -93.209
flat angles P-C4'-P energy: -74.028
tors. eta vs tors. theta energy: -127.725
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1502.409343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.409343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.770112 (E_RNA)
where:
Base-Base interactions energy: -1036.726
where: short stacking energy: -453.104
Base-Backbone interact. energy: 1.624
local terms energy: -469.667704
where:
bonds (distance) C4'-P energy: -86.018
bonds (distance) P-C4' energy: -78.674
flat angles C4'-P-C4' energy: -97.852
flat angles P-C4'-P energy: -66.940
tors. eta vs tors. theta energy: -140.185
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1408.761389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.761389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.952840 (E_RNA)
where:
Base-Base interactions energy: -997.421
where: short stacking energy: -419.421
Base-Backbone interact. energy: 5.529
local terms energy: -419.061032
where:
bonds (distance) C4'-P energy: -65.303
bonds (distance) P-C4' energy: -76.646
flat angles C4'-P-C4' energy: -99.022
flat angles P-C4'-P energy: -66.573
tors. eta vs tors. theta energy: -111.517
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1382.784214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.784214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.435424 (E_RNA)
where:
Base-Base interactions energy: -955.584
where: short stacking energy: -401.686
Base-Backbone interact. energy: -1.362
local terms energy: -428.489742
where:
bonds (distance) C4'-P energy: -64.670
bonds (distance) P-C4' energy: -87.975
flat angles C4'-P-C4' energy: -93.165
flat angles P-C4'-P energy: -74.280
tors. eta vs tors. theta energy: -108.400
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -1338.949121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.949121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.075538 (E_RNA)
where:
Base-Base interactions energy: -928.286
where: short stacking energy: -409.950
Base-Backbone interact. energy: -0.638
local terms energy: -414.151158
where:
bonds (distance) C4'-P energy: -73.899
bonds (distance) P-C4' energy: -69.098
flat angles C4'-P-C4' energy: -99.102
flat angles P-C4'-P energy: -58.262
tors. eta vs tors. theta energy: -113.790
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -1294.145723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.145723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.269292 (E_RNA)
where:
Base-Base interactions energy: -930.799
where: short stacking energy: -386.523
Base-Backbone interact. energy: -1.990
local terms energy: -365.480311
where:
bonds (distance) C4'-P energy: -65.238
bonds (distance) P-C4' energy: -60.245
flat angles C4'-P-C4' energy: -80.295
flat angles P-C4'-P energy: -50.541
tors. eta vs tors. theta energy: -109.161
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -1242.519735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.519735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.824117 (E_RNA)
where:
Base-Base interactions energy: -895.831
where: short stacking energy: -370.673
Base-Backbone interact. energy: 1.031
local terms energy: -351.024140
where:
bonds (distance) C4'-P energy: -77.949
bonds (distance) P-C4' energy: -61.284
flat angles C4'-P-C4' energy: -83.271
flat angles P-C4'-P energy: -38.348
tors. eta vs tors. theta energy: -90.171
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1671.640337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.640337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.039720 (E_RNA)
where:
Base-Base interactions energy: -1176.807
where: short stacking energy: -510.256
Base-Backbone interact. energy: 1.244
local terms energy: -497.477552
where:
bonds (distance) C4'-P energy: -87.592
bonds (distance) P-C4' energy: -87.802
flat angles C4'-P-C4' energy: -107.442
flat angles P-C4'-P energy: -75.404
tors. eta vs tors. theta energy: -139.238
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1668.979452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.979452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.344870 (E_RNA)
where:
Base-Base interactions energy: -1160.434
where: short stacking energy: -501.794
Base-Backbone interact. energy: -1.809
local terms energy: -509.102298
where:
bonds (distance) C4'-P energy: -92.449
bonds (distance) P-C4' energy: -93.532
flat angles C4'-P-C4' energy: -98.000
flat angles P-C4'-P energy: -72.058
tors. eta vs tors. theta energy: -153.064
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1541.361300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.361300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.255100 (E_RNA)
where:
Base-Base interactions energy: -1065.937
where: short stacking energy: -457.861
Base-Backbone interact. energy: -1.029
local terms energy: -476.288644
where:
bonds (distance) C4'-P energy: -88.839
bonds (distance) P-C4' energy: -88.144
flat angles C4'-P-C4' energy: -97.486
flat angles P-C4'-P energy: -66.718
tors. eta vs tors. theta energy: -135.102
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1537.079577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.079577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.074712 (E_RNA)
where:
Base-Base interactions energy: -1064.137
where: short stacking energy: -446.958
Base-Backbone interact. energy: -1.562
local terms energy: -472.375317
where:
bonds (distance) C4'-P energy: -84.364
bonds (distance) P-C4' energy: -79.825
flat angles C4'-P-C4' energy: -102.784
flat angles P-C4'-P energy: -79.320
tors. eta vs tors. theta energy: -126.083
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1475.994657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.994657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.150141 (E_RNA)
where:
Base-Base interactions energy: -1027.998
where: short stacking energy: -442.399
Base-Backbone interact. energy: -3.287
local terms energy: -446.865433
where:
bonds (distance) C4'-P energy: -86.595
bonds (distance) P-C4' energy: -85.822
flat angles C4'-P-C4' energy: -85.259
flat angles P-C4'-P energy: -51.721
tors. eta vs tors. theta energy: -137.468
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -1368.798896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.572616 (E_RNA)
where:
Base-Base interactions energy: -955.788
where: short stacking energy: -396.361
Base-Backbone interact. energy: -1.625
local terms energy: -413.159428
where:
bonds (distance) C4'-P energy: -61.693
bonds (distance) P-C4' energy: -85.315
flat angles C4'-P-C4' energy: -95.882
flat angles P-C4'-P energy: -63.719
tors. eta vs tors. theta energy: -106.550
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -1381.363184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.363184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.126229 (E_RNA)
where:
Base-Base interactions energy: -986.114
where: short stacking energy: -405.120
Base-Backbone interact. energy: -2.644
local terms energy: -394.368129
where:
bonds (distance) C4'-P energy: -75.526
bonds (distance) P-C4' energy: -69.365
flat angles C4'-P-C4' energy: -88.293
flat angles P-C4'-P energy: -62.113
tors. eta vs tors. theta energy: -99.072
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1309.831607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.831607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.836084 (E_RNA)
where:
Base-Base interactions energy: -902.028
where: short stacking energy: -387.091
Base-Backbone interact. energy: 2.116
local terms energy: -411.923136
where:
bonds (distance) C4'-P energy: -83.115
bonds (distance) P-C4' energy: -78.758
flat angles C4'-P-C4' energy: -86.953
flat angles P-C4'-P energy: -49.770
tors. eta vs tors. theta energy: -113.327
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -1322.120653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.120653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.354279 (E_RNA)
where:
Base-Base interactions energy: -910.722
where: short stacking energy: -368.779
Base-Backbone interact. energy: 4.561
local terms energy: -418.193484
where:
bonds (distance) C4'-P energy: -73.856
bonds (distance) P-C4' energy: -83.217
flat angles C4'-P-C4' energy: -92.805
flat angles P-C4'-P energy: -57.516
tors. eta vs tors. theta energy: -110.799
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -1244.134806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.649074 (E_RNA)
where:
Base-Base interactions energy: -873.218
where: short stacking energy: -367.532
Base-Backbone interact. energy: -1.564
local terms energy: -373.866737
where:
bonds (distance) C4'-P energy: -66.034
bonds (distance) P-C4' energy: -59.232
flat angles C4'-P-C4' energy: -85.637
flat angles P-C4'-P energy: -54.781
tors. eta vs tors. theta energy: -108.183
Dist. restrs. and SS energy: 4.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1675.019341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.019341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.432448 (E_RNA)
where:
Base-Base interactions energy: -1174.262
where: short stacking energy: -496.578
Base-Backbone interact. energy: 0.773
local terms energy: -502.943346
where:
bonds (distance) C4'-P energy: -94.071
bonds (distance) P-C4' energy: -85.056
flat angles C4'-P-C4' energy: -110.562
flat angles P-C4'-P energy: -67.960
tors. eta vs tors. theta energy: -145.294
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1666.650039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.650039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.954407 (E_RNA)
where:
Base-Base interactions energy: -1165.183
where: short stacking energy: -476.460
Base-Backbone interact. energy: -2.200
local terms energy: -500.571372
where:
bonds (distance) C4'-P energy: -80.442
bonds (distance) P-C4' energy: -100.029
flat angles C4'-P-C4' energy: -104.301
flat angles P-C4'-P energy: -74.809
tors. eta vs tors. theta energy: -140.991
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1556.380994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.380994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.327432 (E_RNA)
where:
Base-Base interactions energy: -1085.819
where: short stacking energy: -440.346
Base-Backbone interact. energy: -2.821
local terms energy: -470.686884
where:
bonds (distance) C4'-P energy: -80.280
bonds (distance) P-C4' energy: -94.934
flat angles C4'-P-C4' energy: -107.211
flat angles P-C4'-P energy: -64.096
tors. eta vs tors. theta energy: -124.167
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1529.058077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.058077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.856917 (E_RNA)
where:
Base-Base interactions energy: -1073.622
where: short stacking energy: -450.094
Base-Backbone interact. energy: -1.085
local terms energy: -456.149901
where:
bonds (distance) C4'-P energy: -78.929
bonds (distance) P-C4' energy: -71.529
flat angles C4'-P-C4' energy: -100.710
flat angles P-C4'-P energy: -77.427
tors. eta vs tors. theta energy: -127.555
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1509.589384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.589384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.561639 (E_RNA)
where:
Base-Base interactions energy: -1042.047
where: short stacking energy: -454.394
Base-Backbone interact. energy: -1.672
local terms energy: -467.842409
where:
bonds (distance) C4'-P energy: -91.300
bonds (distance) P-C4' energy: -92.271
flat angles C4'-P-C4' energy: -92.169
flat angles P-C4'-P energy: -55.439
tors. eta vs tors. theta energy: -136.663
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1401.219272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.219272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.369922 (E_RNA)
where:
Base-Base interactions energy: -982.046
where: short stacking energy: -414.179
Base-Backbone interact. energy: -1.447
local terms energy: -419.876137
where:
bonds (distance) C4'-P energy: -88.500
bonds (distance) P-C4' energy: -76.026
flat angles C4'-P-C4' energy: -90.246
flat angles P-C4'-P energy: -57.662
tors. eta vs tors. theta energy: -107.442
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -1381.745902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.745902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.768261 (E_RNA)
where:
Base-Base interactions energy: -962.851
where: short stacking energy: -430.861
Base-Backbone interact. energy: -2.424
local terms energy: -418.492710
where:
bonds (distance) C4'-P energy: -73.353
bonds (distance) P-C4' energy: -75.309
flat angles C4'-P-C4' energy: -95.083
flat angles P-C4'-P energy: -58.993
tors. eta vs tors. theta energy: -115.754
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -1331.034559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.034559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.742468 (E_RNA)
where:
Base-Base interactions energy: -944.490
where: short stacking energy: -385.523
Base-Backbone interact. energy: -2.354
local terms energy: -385.898658
where:
bonds (distance) C4'-P energy: -65.284
bonds (distance) P-C4' energy: -73.220
flat angles C4'-P-C4' energy: -75.415
flat angles P-C4'-P energy: -55.868
tors. eta vs tors. theta energy: -116.111
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -1302.878704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.878704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.979304 (E_RNA)
where:
Base-Base interactions energy: -930.647
where: short stacking energy: -379.282
Base-Backbone interact. energy: -1.164
local terms energy: -374.168682
where:
bonds (distance) C4'-P energy: -71.411
bonds (distance) P-C4' energy: -74.277
flat angles C4'-P-C4' energy: -82.291
flat angles P-C4'-P energy: -48.433
tors. eta vs tors. theta energy: -97.757
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -1203.173306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.173306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.571198 (E_RNA)
where:
Base-Base interactions energy: -863.029
where: short stacking energy: -343.551
Base-Backbone interact. energy: 3.616
local terms energy: -346.157956
where:
bonds (distance) C4'-P energy: -54.709
bonds (distance) P-C4' energy: -73.905
flat angles C4'-P-C4' energy: -80.918
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -89.772
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1710.933897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.933897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.227552 (E_RNA)
where:
Base-Base interactions energy: -1201.037
where: short stacking energy: -494.550
Base-Backbone interact. energy: -4.457
local terms energy: -506.733164
where:
bonds (distance) C4'-P energy: -94.391
bonds (distance) P-C4' energy: -94.893
flat angles C4'-P-C4' energy: -107.231
flat angles P-C4'-P energy: -63.881
tors. eta vs tors. theta energy: -146.338
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1636.816794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.816794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.211437 (E_RNA)
where:
Base-Base interactions energy: -1142.474
where: short stacking energy: -514.953
Base-Backbone interact. energy: -2.130
local terms energy: -493.607443
where:
bonds (distance) C4'-P energy: -78.951
bonds (distance) P-C4' energy: -76.866
flat angles C4'-P-C4' energy: -107.060
flat angles P-C4'-P energy: -82.639
tors. eta vs tors. theta energy: -148.092
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1603.947892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.947892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.236412 (E_RNA)
where:
Base-Base interactions energy: -1116.957
where: short stacking energy: -470.158
Base-Backbone interact. energy: -2.584
local terms energy: -486.695401
where:
bonds (distance) C4'-P energy: -85.312
bonds (distance) P-C4' energy: -89.028
flat angles C4'-P-C4' energy: -107.943
flat angles P-C4'-P energy: -62.866
tors. eta vs tors. theta energy: -141.546
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1521.948636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.948636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.902658 (E_RNA)
where:
Base-Base interactions energy: -1081.426
where: short stacking energy: -458.879
Base-Backbone interact. energy: -1.398
local terms energy: -441.078724
where:
bonds (distance) C4'-P energy: -78.354
bonds (distance) P-C4' energy: -82.957
flat angles C4'-P-C4' energy: -93.238
flat angles P-C4'-P energy: -65.032
tors. eta vs tors. theta energy: -121.498
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1489.071691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.071691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.867586 (E_RNA)
where:
Base-Base interactions energy: -1044.690
where: short stacking energy: -436.464
Base-Backbone interact. energy: -1.520
local terms energy: -444.657059
where:
bonds (distance) C4'-P energy: -84.164
bonds (distance) P-C4' energy: -70.981
flat angles C4'-P-C4' energy: -103.627
flat angles P-C4'-P energy: -67.927
tors. eta vs tors. theta energy: -117.957
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1394.138213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.138213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.848813 (E_RNA)
where:
Base-Base interactions energy: -979.780
where: short stacking energy: -404.382
Base-Backbone interact. energy: 0.181
local terms energy: -416.249388
where:
bonds (distance) C4'-P energy: -71.950
bonds (distance) P-C4' energy: -90.025
flat angles C4'-P-C4' energy: -90.322
flat angles P-C4'-P energy: -58.457
tors. eta vs tors. theta energy: -105.495
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1347.505266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.505266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.635497 (E_RNA)
where:
Base-Base interactions energy: -954.236
where: short stacking energy: -401.926
Base-Backbone interact. energy: -0.853
local terms energy: -394.547130
where:
bonds (distance) C4'-P energy: -69.991
bonds (distance) P-C4' energy: -73.702
flat angles C4'-P-C4' energy: -82.852
flat angles P-C4'-P energy: -57.053
tors. eta vs tors. theta energy: -110.949
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -1336.835267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.965525 (E_RNA)
where:
Base-Base interactions energy: -937.675
where: short stacking energy: -417.627
Base-Backbone interact. energy: -0.532
local terms energy: -403.758290
where:
bonds (distance) C4'-P energy: -57.787
bonds (distance) P-C4' energy: -79.920
flat angles C4'-P-C4' energy: -97.496
flat angles P-C4'-P energy: -57.045
tors. eta vs tors. theta energy: -111.510
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -1317.404362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.404362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.411865 (E_RNA)
where:
Base-Base interactions energy: -917.207
where: short stacking energy: -396.859
Base-Backbone interact. energy: 1.453
local terms energy: -405.657408
where:
bonds (distance) C4'-P energy: -70.348
bonds (distance) P-C4' energy: -74.265
flat angles C4'-P-C4' energy: -84.402
flat angles P-C4'-P energy: -72.148
tors. eta vs tors. theta energy: -104.494
Dist. restrs. and SS energy: 4.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -1245.220390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.220390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.903956 (E_RNA)
where:
Base-Base interactions energy: -885.244
where: short stacking energy: -366.331
Base-Backbone interact. energy: 0.500
local terms energy: -362.160223
where:
bonds (distance) C4'-P energy: -64.448
bonds (distance) P-C4' energy: -85.086
flat angles C4'-P-C4' energy: -90.074
flat angles P-C4'-P energy: -41.895
tors. eta vs tors. theta energy: -80.658
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1702.868413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.868413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.068618 (E_RNA)
where:
Base-Base interactions energy: -1211.785
where: short stacking energy: -507.172
Base-Backbone interact. energy: -1.785
local terms energy: -490.498171
where:
bonds (distance) C4'-P energy: -89.363
bonds (distance) P-C4' energy: -74.282
flat angles C4'-P-C4' energy: -110.055
flat angles P-C4'-P energy: -66.055
tors. eta vs tors. theta energy: -150.744
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1653.756504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.756504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.745735 (E_RNA)
where:
Base-Base interactions energy: -1147.862
where: short stacking energy: -506.613
Base-Backbone interact. energy: -2.913
local terms energy: -505.971064
where:
bonds (distance) C4'-P energy: -88.526
bonds (distance) P-C4' energy: -94.272
flat angles C4'-P-C4' energy: -103.944
flat angles P-C4'-P energy: -72.961
tors. eta vs tors. theta energy: -146.269
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1626.643526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.643526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.843115 (E_RNA)
where:
Base-Base interactions energy: -1145.424
where: short stacking energy: -491.416
Base-Backbone interact. energy: -0.193
local terms energy: -482.226713
where:
bonds (distance) C4'-P energy: -86.899
bonds (distance) P-C4' energy: -82.926
flat angles C4'-P-C4' energy: -100.806
flat angles P-C4'-P energy: -65.799
tors. eta vs tors. theta energy: -145.797
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1531.845521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.845521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.945088 (E_RNA)
where:
Base-Base interactions energy: -1076.961
where: short stacking energy: -454.967
Base-Backbone interact. energy: -1.402
local terms energy: -455.582977
where:
bonds (distance) C4'-P energy: -80.747
bonds (distance) P-C4' energy: -86.842
flat angles C4'-P-C4' energy: -91.438
flat angles P-C4'-P energy: -69.610
tors. eta vs tors. theta energy: -126.946
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1446.913352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.913352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.546011 (E_RNA)
where:
Base-Base interactions energy: -1008.266
where: short stacking energy: -437.890
Base-Backbone interact. energy: -1.554
local terms energy: -438.725601
where:
bonds (distance) C4'-P energy: -73.026
bonds (distance) P-C4' energy: -76.261
flat angles C4'-P-C4' energy: -90.613
flat angles P-C4'-P energy: -74.730
tors. eta vs tors. theta energy: -124.095
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1434.315180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.315180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.766598 (E_RNA)
where:
Base-Base interactions energy: -999.491
where: short stacking energy: -420.513
Base-Backbone interact. energy: 0.350
local terms energy: -436.625766
where:
bonds (distance) C4'-P energy: -85.014
bonds (distance) P-C4' energy: -77.376
flat angles C4'-P-C4' energy: -99.606
flat angles P-C4'-P energy: -59.868
tors. eta vs tors. theta energy: -114.762
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -1387.723001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.723001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.073439 (E_RNA)
where:
Base-Base interactions energy: -984.800
where: short stacking energy: -405.748
Base-Backbone interact. energy: -2.122
local terms energy: -403.151209
where:
bonds (distance) C4'-P energy: -65.299
bonds (distance) P-C4' energy: -71.372
flat angles C4'-P-C4' energy: -100.068
flat angles P-C4'-P energy: -58.999
tors. eta vs tors. theta energy: -107.413
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -1329.103696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.103696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.927945 (E_RNA)
where:
Base-Base interactions energy: -923.716
where: short stacking energy: -395.885
Base-Backbone interact. energy: 0.052
local terms energy: -408.263691
where:
bonds (distance) C4'-P energy: -66.801
bonds (distance) P-C4' energy: -85.449
flat angles C4'-P-C4' energy: -96.327
flat angles P-C4'-P energy: -54.518
tors. eta vs tors. theta energy: -105.169
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -1271.659551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.659551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.306598 (E_RNA)
where:
Base-Base interactions energy: -869.796
where: short stacking energy: -364.183
Base-Backbone interact. energy: -0.795
local terms energy: -403.716052
where:
bonds (distance) C4'-P energy: -78.121
bonds (distance) P-C4' energy: -76.503
flat angles C4'-P-C4' energy: -88.529
flat angles P-C4'-P energy: -62.520
tors. eta vs tors. theta energy: -98.044
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -1193.984051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.984051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.368656 (E_RNA)
where:
Base-Base interactions energy: -839.783
where: short stacking energy: -350.807
Base-Backbone interact. energy: 1.413
local terms energy: -358.998342
where:
bonds (distance) C4'-P energy: -67.746
bonds (distance) P-C4' energy: -65.109
flat angles C4'-P-C4' energy: -89.550
flat angles P-C4'-P energy: -35.761
tors. eta vs tors. theta energy: -100.833
Dist. restrs. and SS energy: 3.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1709.888990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.888990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.554066 (E_RNA)
where:
Base-Base interactions energy: -1184.236
where: short stacking energy: -509.358
Base-Backbone interact. energy: -2.850
local terms energy: -524.468882
where:
bonds (distance) C4'-P energy: -100.521
bonds (distance) P-C4' energy: -95.025
flat angles C4'-P-C4' energy: -105.577
flat angles P-C4'-P energy: -78.312
tors. eta vs tors. theta energy: -145.034
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1638.270014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.270014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.757838 (E_RNA)
where:
Base-Base interactions energy: -1144.595
where: short stacking energy: -495.852
Base-Backbone interact. energy: -1.263
local terms energy: -493.900090
where:
bonds (distance) C4'-P energy: -91.302
bonds (distance) P-C4' energy: -96.670
flat angles C4'-P-C4' energy: -104.701
flat angles P-C4'-P energy: -59.224
tors. eta vs tors. theta energy: -142.003
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1622.699602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.699602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.148832 (E_RNA)
where:
Base-Base interactions energy: -1131.688
where: short stacking energy: -496.383
Base-Backbone interact. energy: 0.883
local terms energy: -493.344425
where:
bonds (distance) C4'-P energy: -80.624
bonds (distance) P-C4' energy: -91.405
flat angles C4'-P-C4' energy: -110.733
flat angles P-C4'-P energy: -66.941
tors. eta vs tors. theta energy: -143.642
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1515.302441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.302441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.134562 (E_RNA)
where:
Base-Base interactions energy: -1085.436
where: short stacking energy: -465.254
Base-Backbone interact. energy: -1.560
local terms energy: -431.139484
where:
bonds (distance) C4'-P energy: -69.076
bonds (distance) P-C4' energy: -75.811
flat angles C4'-P-C4' energy: -96.650
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -132.558
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1460.048638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.048638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.766952 (E_RNA)
where:
Base-Base interactions energy: -1009.491
where: short stacking energy: -426.417
Base-Backbone interact. energy: -2.957
local terms energy: -450.319436
where:
bonds (distance) C4'-P energy: -87.714
bonds (distance) P-C4' energy: -86.901
flat angles C4'-P-C4' energy: -94.265
flat angles P-C4'-P energy: -63.946
tors. eta vs tors. theta energy: -117.494
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -1392.231446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.231446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.338735 (E_RNA)
where:
Base-Base interactions energy: -971.101
where: short stacking energy: -410.118
Base-Backbone interact. energy: 2.696
local terms energy: -427.933459
where:
bonds (distance) C4'-P energy: -76.127
bonds (distance) P-C4' energy: -79.170
flat angles C4'-P-C4' energy: -90.387
flat angles P-C4'-P energy: -66.672
tors. eta vs tors. theta energy: -115.578
Dist. restrs. and SS energy: 4.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -1362.739451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.739451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.983293 (E_RNA)
where:
Base-Base interactions energy: -974.266
where: short stacking energy: -397.912
Base-Backbone interact. energy: -1.616
local terms energy: -388.100672
where:
bonds (distance) C4'-P energy: -75.582
bonds (distance) P-C4' energy: -66.212
flat angles C4'-P-C4' energy: -89.396
flat angles P-C4'-P energy: -52.851
tors. eta vs tors. theta energy: -104.060
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -1366.804068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.804068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.162112 (E_RNA)
where:
Base-Base interactions energy: -964.665
where: short stacking energy: -407.699
Base-Backbone interact. energy: -1.543
local terms energy: -402.953878
where:
bonds (distance) C4'-P energy: -67.515
bonds (distance) P-C4' energy: -66.591
flat angles C4'-P-C4' energy: -94.510
flat angles P-C4'-P energy: -54.229
tors. eta vs tors. theta energy: -120.108
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -1274.700163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.700163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.297982 (E_RNA)
where:
Base-Base interactions energy: -900.019
where: short stacking energy: -363.742
Base-Backbone interact. energy: -1.076
local terms energy: -375.202073
where:
bonds (distance) C4'-P energy: -70.237
bonds (distance) P-C4' energy: -66.056
flat angles C4'-P-C4' energy: -87.273
flat angles P-C4'-P energy: -52.286
tors. eta vs tors. theta energy: -99.350
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -1159.840830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.840830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.026837 (E_RNA)
where:
Base-Base interactions energy: -809.606
where: short stacking energy: -326.039
Base-Backbone interact. energy: 0.303
local terms energy: -362.723087
where:
bonds (distance) C4'-P energy: -73.229
bonds (distance) P-C4' energy: -70.228
flat angles C4'-P-C4' energy: -89.307
flat angles P-C4'-P energy: -58.997
tors. eta vs tors. theta energy: -70.962
Dist. restrs. and SS energy: 12.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1707.929255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.929255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.022941 (E_RNA)
where:
Base-Base interactions energy: -1199.240
where: short stacking energy: -505.493
Base-Backbone interact. energy: 1.765
local terms energy: -511.548208
where:
bonds (distance) C4'-P energy: -98.673
bonds (distance) P-C4' energy: -88.936
flat angles C4'-P-C4' energy: -104.230
flat angles P-C4'-P energy: -73.964
tors. eta vs tors. theta energy: -145.745
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1650.814099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.814099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.189275 (E_RNA)
where:
Base-Base interactions energy: -1146.016
where: short stacking energy: -461.178
Base-Backbone interact. energy: -1.599
local terms energy: -504.573562
where:
bonds (distance) C4'-P energy: -89.564
bonds (distance) P-C4' energy: -94.310
flat angles C4'-P-C4' energy: -107.957
flat angles P-C4'-P energy: -66.851
tors. eta vs tors. theta energy: -145.892
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1600.895973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.895973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.145154 (E_RNA)
where:
Base-Base interactions energy: -1128.533
where: short stacking energy: -479.403
Base-Backbone interact. energy: -0.921
local terms energy: -473.691298
where:
bonds (distance) C4'-P energy: -87.174
bonds (distance) P-C4' energy: -82.424
flat angles C4'-P-C4' energy: -103.644
flat angles P-C4'-P energy: -62.661
tors. eta vs tors. theta energy: -137.788
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1539.918859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.918859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.088504 (E_RNA)
where:
Base-Base interactions energy: -1075.595
where: short stacking energy: -440.934
Base-Backbone interact. energy: -1.719
local terms energy: -464.774618
where:
bonds (distance) C4'-P energy: -82.538
bonds (distance) P-C4' energy: -88.963
flat angles C4'-P-C4' energy: -100.209
flat angles P-C4'-P energy: -67.354
tors. eta vs tors. theta energy: -125.711
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1473.114752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.114752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.846739 (E_RNA)
where:
Base-Base interactions energy: -1037.221
where: short stacking energy: -454.069
Base-Backbone interact. energy: -0.215
local terms energy: -437.410513
where:
bonds (distance) C4'-P energy: -87.018
bonds (distance) P-C4' energy: -73.877
flat angles C4'-P-C4' energy: -94.930
flat angles P-C4'-P energy: -54.634
tors. eta vs tors. theta energy: -126.951
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1402.179554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.179554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.478781 (E_RNA)
where:
Base-Base interactions energy: -997.304
where: short stacking energy: -423.804
Base-Backbone interact. energy: -1.136
local terms energy: -407.038827
where:
bonds (distance) C4'-P energy: -73.078
bonds (distance) P-C4' energy: -72.806
flat angles C4'-P-C4' energy: -87.361
flat angles P-C4'-P energy: -50.949
tors. eta vs tors. theta energy: -122.845
Dist. restrs. and SS energy: 3.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -1380.571284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.571284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.912733 (E_RNA)
where:
Base-Base interactions energy: -977.328
where: short stacking energy: -405.108
Base-Backbone interact. energy: -2.811
local terms energy: -402.773265
where:
bonds (distance) C4'-P energy: -78.674
bonds (distance) P-C4' energy: -83.596
flat angles C4'-P-C4' energy: -78.990
flat angles P-C4'-P energy: -52.437
tors. eta vs tors. theta energy: -109.077
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -1337.107829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.107829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.486885 (E_RNA)
where:
Base-Base interactions energy: -941.037
where: short stacking energy: -389.761
Base-Backbone interact. energy: -2.514
local terms energy: -394.936601
where:
bonds (distance) C4'-P energy: -67.416
bonds (distance) P-C4' energy: -73.196
flat angles C4'-P-C4' energy: -78.610
flat angles P-C4'-P energy: -65.613
tors. eta vs tors. theta energy: -110.101
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -1263.033058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.564103 (E_RNA)
where:
Base-Base interactions energy: -882.890
where: short stacking energy: -361.344
Base-Backbone interact. energy: -1.501
local terms energy: -381.173092
where:
bonds (distance) C4'-P energy: -76.982
bonds (distance) P-C4' energy: -70.949
flat angles C4'-P-C4' energy: -87.692
flat angles P-C4'-P energy: -54.172
tors. eta vs tors. theta energy: -91.377
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -1173.903263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.903263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.874310 (E_RNA)
where:
Base-Base interactions energy: -820.208
where: short stacking energy: -346.177
Base-Backbone interact. energy: 0.479
local terms energy: -361.145869
where:
bonds (distance) C4'-P energy: -77.903
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -82.287
flat angles P-C4'-P energy: -52.162
tors. eta vs tors. theta energy: -84.018
Dist. restrs. and SS energy: 6.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1718.648841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.762622 (E_RNA)
where:
Base-Base interactions energy: -1205.695
where: short stacking energy: -509.324
Base-Backbone interact. energy: -0.391
local terms energy: -513.677000
where:
bonds (distance) C4'-P energy: -97.631
bonds (distance) P-C4' energy: -92.858
flat angles C4'-P-C4' energy: -103.456
flat angles P-C4'-P energy: -69.305
tors. eta vs tors. theta energy: -150.427
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1649.787125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.787125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.651016 (E_RNA)
where:
Base-Base interactions energy: -1168.753
where: short stacking energy: -490.638
Base-Backbone interact. energy: -1.008
local terms energy: -481.889819
where:
bonds (distance) C4'-P energy: -91.724
bonds (distance) P-C4' energy: -88.719
flat angles C4'-P-C4' energy: -97.005
flat angles P-C4'-P energy: -64.464
tors. eta vs tors. theta energy: -139.978
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1599.922914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.922914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.484853 (E_RNA)
where:
Base-Base interactions energy: -1115.380
where: short stacking energy: -478.680
Base-Backbone interact. energy: -1.911
local terms energy: -485.194799
where:
bonds (distance) C4'-P energy: -96.069
bonds (distance) P-C4' energy: -78.158
flat angles C4'-P-C4' energy: -95.587
flat angles P-C4'-P energy: -75.965
tors. eta vs tors. theta energy: -139.416
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1509.135795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.438179 (E_RNA)
where:
Base-Base interactions energy: -1065.708
where: short stacking energy: -449.110
Base-Backbone interact. energy: -1.729
local terms energy: -444.001740
where:
bonds (distance) C4'-P energy: -66.384
bonds (distance) P-C4' energy: -72.793
flat angles C4'-P-C4' energy: -110.287
flat angles P-C4'-P energy: -71.197
tors. eta vs tors. theta energy: -123.342
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1465.141549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.141549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.982802 (E_RNA)
where:
Base-Base interactions energy: -1019.812
where: short stacking energy: -437.971
Base-Backbone interact. energy: 3.015
local terms energy: -450.185991
where:
bonds (distance) C4'-P energy: -71.171
bonds (distance) P-C4' energy: -94.725
flat angles C4'-P-C4' energy: -106.089
flat angles P-C4'-P energy: -65.950
tors. eta vs tors. theta energy: -112.251
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1435.842243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.842243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.211249 (E_RNA)
where:
Base-Base interactions energy: -1003.493
where: short stacking energy: -441.263
Base-Backbone interact. energy: -1.882
local terms energy: -433.836475
where:
bonds (distance) C4'-P energy: -66.466
bonds (distance) P-C4' energy: -85.161
flat angles C4'-P-C4' energy: -94.388
flat angles P-C4'-P energy: -53.023
tors. eta vs tors. theta energy: -134.799
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -1397.333320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.333320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.003798 (E_RNA)
where:
Base-Base interactions energy: -976.530
where: short stacking energy: -439.692
Base-Backbone interact. energy: -1.061
local terms energy: -422.412439
where:
bonds (distance) C4'-P energy: -76.294
bonds (distance) P-C4' energy: -82.965
flat angles C4'-P-C4' energy: -81.795
flat angles P-C4'-P energy: -48.151
tors. eta vs tors. theta energy: -133.206
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -1348.240568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.240568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.391303 (E_RNA)
where:
Base-Base interactions energy: -945.944
where: short stacking energy: -401.650
Base-Backbone interact. energy: -2.421
local terms energy: -402.025485
where:
bonds (distance) C4'-P energy: -69.910
bonds (distance) P-C4' energy: -84.702
flat angles C4'-P-C4' energy: -91.395
flat angles P-C4'-P energy: -43.385
tors. eta vs tors. theta energy: -112.634
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -1307.302600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.302600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.699509 (E_RNA)
where:
Base-Base interactions energy: -938.886
where: short stacking energy: -388.012
Base-Backbone interact. energy: -0.868
local terms energy: -368.945806
where:
bonds (distance) C4'-P energy: -66.552
bonds (distance) P-C4' energy: -80.553
flat angles C4'-P-C4' energy: -67.745
flat angles P-C4'-P energy: -44.906
tors. eta vs tors. theta energy: -109.190
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -1193.566344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.654382 (E_RNA)
where:
Base-Base interactions energy: -844.590
where: short stacking energy: -337.295
Base-Backbone interact. energy: -1.304
local terms energy: -351.759994
where:
bonds (distance) C4'-P energy: -47.123
bonds (distance) P-C4' energy: -67.161
flat angles C4'-P-C4' energy: -95.552
flat angles P-C4'-P energy: -52.823
tors. eta vs tors. theta energy: -89.101
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1684.414197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.414197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.691031 (E_RNA)
where:
Base-Base interactions energy: -1205.669
where: short stacking energy: -521.491
Base-Backbone interact. energy: -1.825
local terms energy: -479.197520
where:
bonds (distance) C4'-P energy: -84.893
bonds (distance) P-C4' energy: -75.428
flat angles C4'-P-C4' energy: -104.582
flat angles P-C4'-P energy: -61.323
tors. eta vs tors. theta energy: -152.972
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1675.182912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.182912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.904931 (E_RNA)
where:
Base-Base interactions energy: -1173.801
where: short stacking energy: -485.947
Base-Backbone interact. energy: -1.324
local terms energy: -502.780076
where:
bonds (distance) C4'-P energy: -90.015
bonds (distance) P-C4' energy: -99.738
flat angles C4'-P-C4' energy: -100.164
flat angles P-C4'-P energy: -67.283
tors. eta vs tors. theta energy: -145.580
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1604.442660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.442660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.319726 (E_RNA)
where:
Base-Base interactions energy: -1142.929
where: short stacking energy: -496.965
Base-Backbone interact. energy: 2.378
local terms energy: -465.768794
where:
bonds (distance) C4'-P energy: -85.433
bonds (distance) P-C4' energy: -86.380
flat angles C4'-P-C4' energy: -98.528
flat angles P-C4'-P energy: -57.838
tors. eta vs tors. theta energy: -137.590
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1504.660350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.660350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.130026 (E_RNA)
where:
Base-Base interactions energy: -1044.886
where: short stacking energy: -444.058
Base-Backbone interact. energy: -0.704
local terms energy: -460.539884
where:
bonds (distance) C4'-P energy: -101.856
bonds (distance) P-C4' energy: -87.696
flat angles C4'-P-C4' energy: -91.492
flat angles P-C4'-P energy: -57.501
tors. eta vs tors. theta energy: -121.994
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1441.565304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.565304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.959546 (E_RNA)
where:
Base-Base interactions energy: -1016.222
where: short stacking energy: -433.946
Base-Backbone interact. energy: 1.205
local terms energy: -428.943126
where:
bonds (distance) C4'-P energy: -78.684
bonds (distance) P-C4' energy: -87.815
flat angles C4'-P-C4' energy: -94.738
flat angles P-C4'-P energy: -53.950
tors. eta vs tors. theta energy: -113.756
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1459.438858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.438858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.568724 (E_RNA)
where:
Base-Base interactions energy: -1007.274
where: short stacking energy: -436.019
Base-Backbone interact. energy: -0.547
local terms energy: -452.748206
where:
bonds (distance) C4'-P energy: -87.095
bonds (distance) P-C4' energy: -89.535
flat angles C4'-P-C4' energy: -92.269
flat angles P-C4'-P energy: -52.771
tors. eta vs tors. theta energy: -131.078
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -1391.905281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.905281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.211092 (E_RNA)
where:
Base-Base interactions energy: -982.083
where: short stacking energy: -438.834
Base-Backbone interact. energy: -2.849
local terms energy: -409.279291
where:
bonds (distance) C4'-P energy: -74.449
bonds (distance) P-C4' energy: -88.476
flat angles C4'-P-C4' energy: -89.283
flat angles P-C4'-P energy: -46.601
tors. eta vs tors. theta energy: -110.471
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -1338.628651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.628651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.179817 (E_RNA)
where:
Base-Base interactions energy: -918.483
where: short stacking energy: -375.708
Base-Backbone interact. energy: -0.567
local terms energy: -422.129968
where:
bonds (distance) C4'-P energy: -83.294
bonds (distance) P-C4' energy: -76.373
flat angles C4'-P-C4' energy: -100.797
flat angles P-C4'-P energy: -55.185
tors. eta vs tors. theta energy: -106.479
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -1308.757958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.757958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.489111 (E_RNA)
where:
Base-Base interactions energy: -909.267
where: short stacking energy: -386.482
Base-Backbone interact. energy: 1.302
local terms energy: -401.524503
where:
bonds (distance) C4'-P energy: -69.249
bonds (distance) P-C4' energy: -81.339
flat angles C4'-P-C4' energy: -84.568
flat angles P-C4'-P energy: -55.591
tors. eta vs tors. theta energy: -110.778
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -1231.165798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.165798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.043348 (E_RNA)
where:
Base-Base interactions energy: -864.308
where: short stacking energy: -357.739
Base-Backbone interact. energy: -2.897
local terms energy: -375.838310
where:
bonds (distance) C4'-P energy: -69.644
bonds (distance) P-C4' energy: -81.503
flat angles C4'-P-C4' energy: -66.508
flat angles P-C4'-P energy: -60.860
tors. eta vs tors. theta energy: -97.323
Dist. restrs. and SS energy: 11.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1697.489096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.489096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.987541 (E_RNA)
where:
Base-Base interactions energy: -1195.783
where: short stacking energy: -491.442
Base-Backbone interact. energy: -2.002
local terms energy: -501.202606
where:
bonds (distance) C4'-P energy: -90.468
bonds (distance) P-C4' energy: -94.174
flat angles C4'-P-C4' energy: -107.355
flat angles P-C4'-P energy: -66.179
tors. eta vs tors. theta energy: -143.027
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1673.459866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.459866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.669200 (E_RNA)
where:
Base-Base interactions energy: -1193.517
where: short stacking energy: -503.303
Base-Backbone interact. energy: -1.119
local terms energy: -480.033146
where:
bonds (distance) C4'-P energy: -78.842
bonds (distance) P-C4' energy: -92.027
flat angles C4'-P-C4' energy: -98.480
flat angles P-C4'-P energy: -64.357
tors. eta vs tors. theta energy: -146.327
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1649.002750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.002750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.046901 (E_RNA)
where:
Base-Base interactions energy: -1178.448
where: short stacking energy: -482.482
Base-Backbone interact. energy: -2.194
local terms energy: -470.405178
where:
bonds (distance) C4'-P energy: -78.022
bonds (distance) P-C4' energy: -85.122
flat angles C4'-P-C4' energy: -102.791
flat angles P-C4'-P energy: -66.991
tors. eta vs tors. theta energy: -137.479
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1493.101687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.101687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.430964 (E_RNA)
where:
Base-Base interactions energy: -1052.001
where: short stacking energy: -435.363
Base-Backbone interact. energy: 4.324
local terms energy: -447.754099
where:
bonds (distance) C4'-P energy: -95.688
bonds (distance) P-C4' energy: -83.572
flat angles C4'-P-C4' energy: -83.894
flat angles P-C4'-P energy: -56.612
tors. eta vs tors. theta energy: -127.988
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1484.010501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.010501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.462615 (E_RNA)
where:
Base-Base interactions energy: -1041.010
where: short stacking energy: -448.488
Base-Backbone interact. energy: -2.472
local terms energy: -441.979884
where:
bonds (distance) C4'-P energy: -81.927
bonds (distance) P-C4' energy: -77.033
flat angles C4'-P-C4' energy: -98.230
flat angles P-C4'-P energy: -65.860
tors. eta vs tors. theta energy: -118.929
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -1403.137110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.137110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.511656 (E_RNA)
where:
Base-Base interactions energy: -992.464
where: short stacking energy: -425.657
Base-Backbone interact. energy: 1.884
local terms energy: -413.930979
where:
bonds (distance) C4'-P energy: -67.457
bonds (distance) P-C4' energy: -80.440
flat angles C4'-P-C4' energy: -90.699
flat angles P-C4'-P energy: -53.040
tors. eta vs tors. theta energy: -122.295
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1410.309055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.309055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.838166 (E_RNA)
where:
Base-Base interactions energy: -965.576
where: short stacking energy: -408.149
Base-Backbone interact. energy: -1.035
local terms energy: -446.227706
where:
bonds (distance) C4'-P energy: -83.715
bonds (distance) P-C4' energy: -84.497
flat angles C4'-P-C4' energy: -97.887
flat angles P-C4'-P energy: -58.581
tors. eta vs tors. theta energy: -121.548
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -1334.668792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.175306 (E_RNA)
where:
Base-Base interactions energy: -925.919
where: short stacking energy: -391.719
Base-Backbone interact. energy: -0.326
local terms energy: -410.930550
where:
bonds (distance) C4'-P energy: -84.608
bonds (distance) P-C4' energy: -88.117
flat angles C4'-P-C4' energy: -74.191
flat angles P-C4'-P energy: -59.199
tors. eta vs tors. theta energy: -104.816
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -1318.398323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.398323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.569290 (E_RNA)
where:
Base-Base interactions energy: -931.422
where: short stacking energy: -392.274
Base-Backbone interact. energy: -1.832
local terms energy: -387.315546
where:
bonds (distance) C4'-P energy: -71.634
bonds (distance) P-C4' energy: -69.205
flat angles C4'-P-C4' energy: -88.584
flat angles P-C4'-P energy: -50.097
tors. eta vs tors. theta energy: -107.795
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -1233.297081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.297081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.891492 (E_RNA)
where:
Base-Base interactions energy: -905.375
where: short stacking energy: -378.149
Base-Backbone interact. energy: 4.223
local terms energy: -334.739780
where:
bonds (distance) C4'-P energy: -69.992
bonds (distance) P-C4' energy: -70.760
flat angles C4'-P-C4' energy: -80.792
flat angles P-C4'-P energy: -34.757
tors. eta vs tors. theta energy: -78.439
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1698.237809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.237809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.950692 (E_RNA)
where:
Base-Base interactions energy: -1181.356
where: short stacking energy: -475.390
Base-Backbone interact. energy: -2.400
local terms energy: -517.194762
where:
bonds (distance) C4'-P energy: -99.410
bonds (distance) P-C4' energy: -103.432
flat angles C4'-P-C4' energy: -106.892
flat angles P-C4'-P energy: -75.034
tors. eta vs tors. theta energy: -132.425
Dist. restrs. and SS energy: 2.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1661.114730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.114730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.592177 (E_RNA)
where:
Base-Base interactions energy: -1192.851
where: short stacking energy: -509.531
Base-Backbone interact. energy: -2.489
local terms energy: -468.252664
where:
bonds (distance) C4'-P energy: -75.000
bonds (distance) P-C4' energy: -84.428
flat angles C4'-P-C4' energy: -100.428
flat angles P-C4'-P energy: -58.998
tors. eta vs tors. theta energy: -149.398
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1600.487297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.660868 (E_RNA)
where:
Base-Base interactions energy: -1113.160
where: short stacking energy: -469.074
Base-Backbone interact. energy: 0.547
local terms energy: -489.048267
where:
bonds (distance) C4'-P energy: -87.327
bonds (distance) P-C4' energy: -92.990
flat angles C4'-P-C4' energy: -108.782
flat angles P-C4'-P energy: -74.731
tors. eta vs tors. theta energy: -125.218
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1486.273839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.273839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.556049 (E_RNA)
where:
Base-Base interactions energy: -1053.237
where: short stacking energy: -448.297
Base-Backbone interact. energy: -1.075
local terms energy: -435.244649
where:
bonds (distance) C4'-P energy: -75.542
bonds (distance) P-C4' energy: -73.712
flat angles C4'-P-C4' energy: -101.894
flat angles P-C4'-P energy: -61.863
tors. eta vs tors. theta energy: -122.234
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1494.044655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.044655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.985558 (E_RNA)
where:
Base-Base interactions energy: -1047.596
where: short stacking energy: -461.639
Base-Backbone interact. energy: -1.821
local terms energy: -446.568165
where:
bonds (distance) C4'-P energy: -82.102
bonds (distance) P-C4' energy: -93.262
flat angles C4'-P-C4' energy: -90.896
flat angles P-C4'-P energy: -59.297
tors. eta vs tors. theta energy: -121.011
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1399.185991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.185991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.826501 (E_RNA)
where:
Base-Base interactions energy: -971.603
where: short stacking energy: -423.816
Base-Backbone interact. energy: -0.101
local terms energy: -434.122146
where:
bonds (distance) C4'-P energy: -77.948
bonds (distance) P-C4' energy: -73.443
flat angles C4'-P-C4' energy: -92.807
flat angles P-C4'-P energy: -67.641
tors. eta vs tors. theta energy: -122.284
Dist. restrs. and SS energy: 6.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1403.012557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.012557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.106149 (E_RNA)
where:
Base-Base interactions energy: -988.066
where: short stacking energy: -435.962
Base-Backbone interact. energy: 4.192
local terms energy: -420.232067
where:
bonds (distance) C4'-P energy: -88.075
bonds (distance) P-C4' energy: -63.101
flat angles C4'-P-C4' energy: -93.358
flat angles P-C4'-P energy: -55.123
tors. eta vs tors. theta energy: -120.575
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -1335.689523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.689523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.715294 (E_RNA)
where:
Base-Base interactions energy: -927.045
where: short stacking energy: -381.527
Base-Backbone interact. energy: 1.324
local terms energy: -412.994329
where:
bonds (distance) C4'-P energy: -79.805
bonds (distance) P-C4' energy: -77.023
flat angles C4'-P-C4' energy: -85.776
flat angles P-C4'-P energy: -67.587
tors. eta vs tors. theta energy: -102.803
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -1274.949836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.949836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.238750 (E_RNA)
where:
Base-Base interactions energy: -893.347
where: short stacking energy: -376.862
Base-Backbone interact. energy: -1.570
local terms energy: -387.321408
where:
bonds (distance) C4'-P energy: -72.368
bonds (distance) P-C4' energy: -79.522
flat angles C4'-P-C4' energy: -88.806
flat angles P-C4'-P energy: -53.172
tors. eta vs tors. theta energy: -93.454
Dist. restrs. and SS energy: 7.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -1241.380156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.380156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.234269 (E_RNA)
where:
Base-Base interactions energy: -881.783
where: short stacking energy: -349.598
Base-Backbone interact. energy: -1.147
local terms energy: -364.304728
where:
bonds (distance) C4'-P energy: -72.051
bonds (distance) P-C4' energy: -78.495
flat angles C4'-P-C4' energy: -82.194
flat angles P-C4'-P energy: -48.564
tors. eta vs tors. theta energy: -83.000
Dist. restrs. and SS energy: 5.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1690.877766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.877766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.919405 (E_RNA)
where:
Base-Base interactions energy: -1194.867
where: short stacking energy: -492.306
Base-Backbone interact. energy: 2.146
local terms energy: -499.198139
where:
bonds (distance) C4'-P energy: -89.932
bonds (distance) P-C4' energy: -94.703
flat angles C4'-P-C4' energy: -100.383
flat angles P-C4'-P energy: -65.775
tors. eta vs tors. theta energy: -148.404
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1665.128531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.128531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.507669 (E_RNA)
where:
Base-Base interactions energy: -1161.651
where: short stacking energy: -493.659
Base-Backbone interact. energy: -3.093
local terms energy: -501.763225
where:
bonds (distance) C4'-P energy: -95.215
bonds (distance) P-C4' energy: -93.462
flat angles C4'-P-C4' energy: -99.897
flat angles P-C4'-P energy: -68.976
tors. eta vs tors. theta energy: -144.214
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1564.020846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.942865 (E_RNA)
where:
Base-Base interactions energy: -1100.331
where: short stacking energy: -454.906
Base-Backbone interact. energy: 2.177
local terms energy: -466.788932
where:
bonds (distance) C4'-P energy: -84.823
bonds (distance) P-C4' energy: -90.163
flat angles C4'-P-C4' energy: -99.788
flat angles P-C4'-P energy: -72.640
tors. eta vs tors. theta energy: -119.376
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1545.486873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.486873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.714610 (E_RNA)
where:
Base-Base interactions energy: -1085.590
where: short stacking energy: -468.438
Base-Backbone interact. energy: -1.968
local terms energy: -459.155721
where:
bonds (distance) C4'-P energy: -79.824
bonds (distance) P-C4' energy: -94.199
flat angles C4'-P-C4' energy: -100.201
flat angles P-C4'-P energy: -60.656
tors. eta vs tors. theta energy: -124.275
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1449.993869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.993869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1451.613152 (E_RNA)
where:
Base-Base interactions energy: -1021.519
where: short stacking energy: -413.954
Base-Backbone interact. energy: 5.763
local terms energy: -435.857117
where:
bonds (distance) C4'-P energy: -86.282
bonds (distance) P-C4' energy: -87.756
flat angles C4'-P-C4' energy: -95.613
flat angles P-C4'-P energy: -58.784
tors. eta vs tors. theta energy: -107.421
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1414.507069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.507069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.323960 (E_RNA)
where:
Base-Base interactions energy: -979.096
where: short stacking energy: -422.868
Base-Backbone interact. energy: -0.583
local terms energy: -436.645055
where:
bonds (distance) C4'-P energy: -85.344
bonds (distance) P-C4' energy: -90.384
flat angles C4'-P-C4' energy: -87.614
flat angles P-C4'-P energy: -67.301
tors. eta vs tors. theta energy: -106.003
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1369.641824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.641824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.454735 (E_RNA)
where:
Base-Base interactions energy: -945.894
where: short stacking energy: -403.435
Base-Backbone interact. energy: -0.176
local terms energy: -425.384388
where:
bonds (distance) C4'-P energy: -92.248
bonds (distance) P-C4' energy: -89.065
flat angles C4'-P-C4' energy: -84.192
flat angles P-C4'-P energy: -54.442
tors. eta vs tors. theta energy: -105.437
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -1342.157932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.157932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.800634 (E_RNA)
where:
Base-Base interactions energy: -936.176
where: short stacking energy: -403.573
Base-Backbone interact. energy: 0.169
local terms energy: -407.794121
where:
bonds (distance) C4'-P energy: -66.862
bonds (distance) P-C4' energy: -89.164
flat angles C4'-P-C4' energy: -87.047
flat angles P-C4'-P energy: -60.731
tors. eta vs tors. theta energy: -103.991
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -1300.683036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.683036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.561082 (E_RNA)
where:
Base-Base interactions energy: -879.236
where: short stacking energy: -371.101
Base-Backbone interact. energy: -2.652
local terms energy: -420.672614
where:
bonds (distance) C4'-P energy: -80.226
bonds (distance) P-C4' energy: -79.127
flat angles C4'-P-C4' energy: -89.255
flat angles P-C4'-P energy: -59.675
tors. eta vs tors. theta energy: -112.390
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -1237.371830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.593829 (E_RNA)
where:
Base-Base interactions energy: -919.561
where: short stacking energy: -360.785
Base-Backbone interact. energy: 1.378
local terms energy: -321.410747
where:
bonds (distance) C4'-P energy: -55.271
bonds (distance) P-C4' energy: -72.880
flat angles C4'-P-C4' energy: -54.698
flat angles P-C4'-P energy: -52.481
tors. eta vs tors. theta energy: -86.080
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1712.164753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.164753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.927399 (E_RNA)
where:
Base-Base interactions energy: -1198.272
where: short stacking energy: -496.345
Base-Backbone interact. energy: -2.884
local terms energy: -511.770697
where:
bonds (distance) C4'-P energy: -93.184
bonds (distance) P-C4' energy: -95.121
flat angles C4'-P-C4' energy: -107.894
flat angles P-C4'-P energy: -70.480
tors. eta vs tors. theta energy: -145.091
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1652.703367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.703367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.270174 (E_RNA)
where:
Base-Base interactions energy: -1167.399
where: short stacking energy: -492.651
Base-Backbone interact. energy: 1.384
local terms energy: -489.254794
where:
bonds (distance) C4'-P energy: -92.550
bonds (distance) P-C4' energy: -82.799
flat angles C4'-P-C4' energy: -100.900
flat angles P-C4'-P energy: -69.065
tors. eta vs tors. theta energy: -143.941
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1622.594124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.594124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.760442 (E_RNA)
where:
Base-Base interactions energy: -1132.355
where: short stacking energy: -492.857
Base-Backbone interact. energy: -2.326
local terms energy: -490.078864
where:
bonds (distance) C4'-P energy: -82.009
bonds (distance) P-C4' energy: -88.080
flat angles C4'-P-C4' energy: -104.471
flat angles P-C4'-P energy: -75.765
tors. eta vs tors. theta energy: -139.753
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1553.966983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.966983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.025454 (E_RNA)
where:
Base-Base interactions energy: -1057.831
where: short stacking energy: -474.184
Base-Backbone interact. energy: -1.333
local terms energy: -496.861603
where:
bonds (distance) C4'-P energy: -86.069
bonds (distance) P-C4' energy: -94.713
flat angles C4'-P-C4' energy: -102.107
flat angles P-C4'-P energy: -78.988
tors. eta vs tors. theta energy: -134.985
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1479.863477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.863477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.880494 (E_RNA)
where:
Base-Base interactions energy: -1024.142
where: short stacking energy: -445.966
Base-Backbone interact. energy: -1.493
local terms energy: -456.245459
where:
bonds (distance) C4'-P energy: -84.041
bonds (distance) P-C4' energy: -98.634
flat angles C4'-P-C4' energy: -104.008
flat angles P-C4'-P energy: -49.745
tors. eta vs tors. theta energy: -119.817
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1433.695565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.695565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.311525 (E_RNA)
where:
Base-Base interactions energy: -993.300
where: short stacking energy: -423.193
Base-Backbone interact. energy: -1.344
local terms energy: -440.666912
where:
bonds (distance) C4'-P energy: -65.136
bonds (distance) P-C4' energy: -82.965
flat angles C4'-P-C4' energy: -89.511
flat angles P-C4'-P energy: -76.162
tors. eta vs tors. theta energy: -126.894
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1404.097827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.097827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.975125 (E_RNA)
where:
Base-Base interactions energy: -964.883
where: short stacking energy: -413.448
Base-Backbone interact. energy: 0.512
local terms energy: -442.604542
where:
bonds (distance) C4'-P energy: -89.071
bonds (distance) P-C4' energy: -82.722
flat angles C4'-P-C4' energy: -85.656
flat angles P-C4'-P energy: -67.425
tors. eta vs tors. theta energy: -117.730
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -1360.513484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.513484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.017990 (E_RNA)
where:
Base-Base interactions energy: -943.892
where: short stacking energy: -395.400
Base-Backbone interact. energy: 3.275
local terms energy: -422.400323
where:
bonds (distance) C4'-P energy: -75.021
bonds (distance) P-C4' energy: -78.188
flat angles C4'-P-C4' energy: -93.653
flat angles P-C4'-P energy: -57.913
tors. eta vs tors. theta energy: -117.625
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -1270.175925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.175925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.810098 (E_RNA)
where:
Base-Base interactions energy: -877.925
where: short stacking energy: -371.647
Base-Backbone interact. energy: -1.523
local terms energy: -396.362447
where:
bonds (distance) C4'-P energy: -69.842
bonds (distance) P-C4' energy: -68.350
flat angles C4'-P-C4' energy: -87.213
flat angles P-C4'-P energy: -60.874
tors. eta vs tors. theta energy: -110.084
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -1265.170492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.170492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.517196 (E_RNA)
where:
Base-Base interactions energy: -893.624
where: short stacking energy: -341.350
Base-Backbone interact. energy: -1.674
local terms energy: -373.219096
where:
bonds (distance) C4'-P energy: -59.629
bonds (distance) P-C4' energy: -67.636
flat angles C4'-P-C4' energy: -84.552
flat angles P-C4'-P energy: -65.697
tors. eta vs tors. theta energy: -95.705
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1717.031813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.031813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.806309 (E_RNA)
where:
Base-Base interactions energy: -1221.604
where: short stacking energy: -492.931
Base-Backbone interact. energy: -0.205
local terms energy: -497.997321
where:
bonds (distance) C4'-P energy: -86.488
bonds (distance) P-C4' energy: -83.301
flat angles C4'-P-C4' energy: -113.267
flat angles P-C4'-P energy: -70.827
tors. eta vs tors. theta energy: -144.114
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1647.622523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.622523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.149159 (E_RNA)
where:
Base-Base interactions energy: -1154.691
where: short stacking energy: -500.862
Base-Backbone interact. energy: -1.658
local terms energy: -492.800242
where:
bonds (distance) C4'-P energy: -83.945
bonds (distance) P-C4' energy: -93.011
flat angles C4'-P-C4' energy: -97.827
flat angles P-C4'-P energy: -76.021
tors. eta vs tors. theta energy: -141.997
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1591.754745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.754745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.909623 (E_RNA)
where:
Base-Base interactions energy: -1133.331
where: short stacking energy: -494.095
Base-Backbone interact. energy: 2.965
local terms energy: -462.544175
where:
bonds (distance) C4'-P energy: -88.892
bonds (distance) P-C4' energy: -76.529
flat angles C4'-P-C4' energy: -97.878
flat angles P-C4'-P energy: -64.406
tors. eta vs tors. theta energy: -134.840
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1544.990860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.990860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.016797 (E_RNA)
where:
Base-Base interactions energy: -1062.984
where: short stacking energy: -467.040
Base-Backbone interact. energy: -0.711
local terms energy: -482.321620
where:
bonds (distance) C4'-P energy: -97.765
bonds (distance) P-C4' energy: -87.603
flat angles C4'-P-C4' energy: -98.220
flat angles P-C4'-P energy: -60.621
tors. eta vs tors. theta energy: -138.113
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1441.816150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.816150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.636726 (E_RNA)
where:
Base-Base interactions energy: -999.424
where: short stacking energy: -422.344
Base-Backbone interact. energy: -2.032
local terms energy: -443.181025
where:
bonds (distance) C4'-P energy: -66.819
bonds (distance) P-C4' energy: -88.571
flat angles C4'-P-C4' energy: -97.256
flat angles P-C4'-P energy: -68.092
tors. eta vs tors. theta energy: -122.444
Dist. restrs. and SS energy: 2.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1430.321172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.321172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.036000 (E_RNA)
where:
Base-Base interactions energy: -1020.647
where: short stacking energy: -420.201
Base-Backbone interact. energy: -1.325
local terms energy: -410.064392
where:
bonds (distance) C4'-P energy: -70.773
bonds (distance) P-C4' energy: -76.012
flat angles C4'-P-C4' energy: -89.889
flat angles P-C4'-P energy: -61.973
tors. eta vs tors. theta energy: -111.418
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -1387.558375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.558375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.913182 (E_RNA)
where:
Base-Base interactions energy: -973.708
where: short stacking energy: -403.307
Base-Backbone interact. energy: -1.049
local terms energy: -417.155819
where:
bonds (distance) C4'-P energy: -76.853
bonds (distance) P-C4' energy: -82.937
flat angles C4'-P-C4' energy: -88.353
flat angles P-C4'-P energy: -57.765
tors. eta vs tors. theta energy: -111.248
Dist. restrs. and SS energy: 4.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -1313.055318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.055318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.420751 (E_RNA)
where:
Base-Base interactions energy: -911.151
where: short stacking energy: -382.150
Base-Backbone interact. energy: 0.154
local terms energy: -404.424101
where:
bonds (distance) C4'-P energy: -70.329
bonds (distance) P-C4' energy: -65.527
flat angles C4'-P-C4' energy: -89.401
flat angles P-C4'-P energy: -71.106
tors. eta vs tors. theta energy: -108.060
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -1268.744198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.744198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.584761 (E_RNA)
where:
Base-Base interactions energy: -891.461
where: short stacking energy: -368.621
Base-Backbone interact. energy: -1.544
local terms energy: -381.579073
where:
bonds (distance) C4'-P energy: -74.669
bonds (distance) P-C4' energy: -67.229
flat angles C4'-P-C4' energy: -87.646
flat angles P-C4'-P energy: -51.384
tors. eta vs tors. theta energy: -100.651
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -1264.048467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.048467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.760406 (E_RNA)
where:
Base-Base interactions energy: -900.310
where: short stacking energy: -376.380
Base-Backbone interact. energy: 2.036
local terms energy: -368.486967
where:
bonds (distance) C4'-P energy: -49.671
bonds (distance) P-C4' energy: -83.523
flat angles C4'-P-C4' energy: -88.760
flat angles P-C4'-P energy: -49.970
tors. eta vs tors. theta energy: -96.563
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1703.315387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.315387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.113875 (E_RNA)
where:
Base-Base interactions energy: -1198.539
where: short stacking energy: -516.286
Base-Backbone interact. energy: -0.312
local terms energy: -506.262490
where:
bonds (distance) C4'-P energy: -86.098
bonds (distance) P-C4' energy: -90.093
flat angles C4'-P-C4' energy: -107.321
flat angles P-C4'-P energy: -80.752
tors. eta vs tors. theta energy: -141.998
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1653.164948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.164948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.702370 (E_RNA)
where:
Base-Base interactions energy: -1169.630
where: short stacking energy: -479.107
Base-Backbone interact. energy: -0.810
local terms energy: -484.262583
where:
bonds (distance) C4'-P energy: -84.627
bonds (distance) P-C4' energy: -88.309
flat angles C4'-P-C4' energy: -99.823
flat angles P-C4'-P energy: -75.224
tors. eta vs tors. theta energy: -136.280
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1605.177099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.177099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.004219 (E_RNA)
where:
Base-Base interactions energy: -1115.025
where: short stacking energy: -492.959
Base-Backbone interact. energy: -2.585
local terms energy: -489.394180
where:
bonds (distance) C4'-P energy: -76.023
bonds (distance) P-C4' energy: -88.487
flat angles C4'-P-C4' energy: -108.237
flat angles P-C4'-P energy: -73.010
tors. eta vs tors. theta energy: -143.637
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1571.816993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.816993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.798907 (E_RNA)
where:
Base-Base interactions energy: -1091.171
where: short stacking energy: -465.687
Base-Backbone interact. energy: -0.992
local terms energy: -481.635756
where:
bonds (distance) C4'-P energy: -84.993
bonds (distance) P-C4' energy: -88.870
flat angles C4'-P-C4' energy: -101.373
flat angles P-C4'-P energy: -67.672
tors. eta vs tors. theta energy: -138.727
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1481.923759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.923759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.229066 (E_RNA)
where:
Base-Base interactions energy: -1025.384
where: short stacking energy: -446.075
Base-Backbone interact. energy: 3.626
local terms energy: -463.471604
where:
bonds (distance) C4'-P energy: -85.580
bonds (distance) P-C4' energy: -93.818
flat angles C4'-P-C4' energy: -89.685
flat angles P-C4'-P energy: -62.662
tors. eta vs tors. theta energy: -131.727
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -1429.578149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.578149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.567951 (E_RNA)
where:
Base-Base interactions energy: -998.357
where: short stacking energy: -416.292
Base-Backbone interact. energy: -0.177
local terms energy: -434.033807
where:
bonds (distance) C4'-P energy: -88.016
bonds (distance) P-C4' energy: -84.875
flat angles C4'-P-C4' energy: -90.632
flat angles P-C4'-P energy: -53.747
tors. eta vs tors. theta energy: -116.765
Dist. restrs. and SS energy: 2.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -1375.466679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.522997 (E_RNA)
where:
Base-Base interactions energy: -966.973
where: short stacking energy: -399.474
Base-Backbone interact. energy: 0.836
local terms energy: -412.385568
where:
bonds (distance) C4'-P energy: -74.063
bonds (distance) P-C4' energy: -86.507
flat angles C4'-P-C4' energy: -89.700
flat angles P-C4'-P energy: -55.121
tors. eta vs tors. theta energy: -106.995
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1318.048899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.048899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.852212 (E_RNA)
where:
Base-Base interactions energy: -922.011
where: short stacking energy: -369.778
Base-Backbone interact. energy: -1.484
local terms energy: -396.357504
where:
bonds (distance) C4'-P energy: -83.647
bonds (distance) P-C4' energy: -72.536
flat angles C4'-P-C4' energy: -89.984
flat angles P-C4'-P energy: -47.818
tors. eta vs tors. theta energy: -102.373
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -1286.966261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.966261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.349320 (E_RNA)
where:
Base-Base interactions energy: -880.688
where: short stacking energy: -355.855
Base-Backbone interact. energy: 0.599
local terms energy: -409.260231
where:
bonds (distance) C4'-P energy: -81.301
bonds (distance) P-C4' energy: -77.444
flat angles C4'-P-C4' energy: -89.020
flat angles P-C4'-P energy: -58.722
tors. eta vs tors. theta energy: -102.773
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -1307.283107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.283107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.792299 (E_RNA)
where:
Base-Base interactions energy: -915.608
where: short stacking energy: -390.480
Base-Backbone interact. energy: 1.739
local terms energy: -396.923642
where:
bonds (distance) C4'-P energy: -71.503
bonds (distance) P-C4' energy: -67.134
flat angles C4'-P-C4' energy: -84.024
flat angles P-C4'-P energy: -67.524
tors. eta vs tors. theta energy: -106.738
Dist. restrs. and SS energy: 3.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1719.454467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.454467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.338367 (E_RNA)
where:
Base-Base interactions energy: -1222.983
where: short stacking energy: -495.677
Base-Backbone interact. energy: 0.087
local terms energy: -497.442131
where:
bonds (distance) C4'-P energy: -90.361
bonds (distance) P-C4' energy: -92.190
flat angles C4'-P-C4' energy: -106.555
flat angles P-C4'-P energy: -67.922
tors. eta vs tors. theta energy: -140.413
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1651.483639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.483639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.947739 (E_RNA)
where:
Base-Base interactions energy: -1168.545
where: short stacking energy: -499.468
Base-Backbone interact. energy: -0.505
local terms energy: -483.898088
where:
bonds (distance) C4'-P energy: -85.447
bonds (distance) P-C4' energy: -98.609
flat angles C4'-P-C4' energy: -93.143
flat angles P-C4'-P energy: -66.708
tors. eta vs tors. theta energy: -139.991
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1600.397067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.397067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.436494 (E_RNA)
where:
Base-Base interactions energy: -1117.433
where: short stacking energy: -474.146
Base-Backbone interact. energy: -1.370
local terms energy: -483.633444
where:
bonds (distance) C4'-P energy: -86.056
bonds (distance) P-C4' energy: -88.232
flat angles C4'-P-C4' energy: -98.412
flat angles P-C4'-P energy: -65.085
tors. eta vs tors. theta energy: -145.849
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1523.808654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.808654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.776155 (E_RNA)
where:
Base-Base interactions energy: -1066.665
where: short stacking energy: -478.748
Base-Backbone interact. energy: -1.411
local terms energy: -458.700324
where:
bonds (distance) C4'-P energy: -97.685
bonds (distance) P-C4' energy: -72.769
flat angles C4'-P-C4' energy: -88.387
flat angles P-C4'-P energy: -59.151
tors. eta vs tors. theta energy: -140.708
Dist. restrs. and SS energy: 2.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1466.920665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.920665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.082128 (E_RNA)
where:
Base-Base interactions energy: -1039.241
where: short stacking energy: -438.271
Base-Backbone interact. energy: -0.464
local terms energy: -429.377230
where:
bonds (distance) C4'-P energy: -72.906
bonds (distance) P-C4' energy: -69.412
flat angles C4'-P-C4' energy: -104.756
flat angles P-C4'-P energy: -70.812
tors. eta vs tors. theta energy: -111.491
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1427.427967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.427967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.081854 (E_RNA)
where:
Base-Base interactions energy: -993.337
where: short stacking energy: -455.898
Base-Backbone interact. energy: 0.922
local terms energy: -438.667419
where:
bonds (distance) C4'-P energy: -71.404
bonds (distance) P-C4' energy: -74.317
flat angles C4'-P-C4' energy: -105.705
flat angles P-C4'-P energy: -62.555
tors. eta vs tors. theta energy: -124.686
Dist. restrs. and SS energy: 3.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -1384.485449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.485449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.026553 (E_RNA)
where:
Base-Base interactions energy: -966.535
where: short stacking energy: -395.398
Base-Backbone interact. energy: -2.146
local terms energy: -417.345199
where:
bonds (distance) C4'-P energy: -85.091
bonds (distance) P-C4' energy: -82.617
flat angles C4'-P-C4' energy: -90.330
flat angles P-C4'-P energy: -58.678
tors. eta vs tors. theta energy: -100.629
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -1341.654963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.690404 (E_RNA)
where:
Base-Base interactions energy: -931.669
where: short stacking energy: -391.827
Base-Backbone interact. energy: -2.181
local terms energy: -409.840421
where:
bonds (distance) C4'-P energy: -88.367
bonds (distance) P-C4' energy: -74.322
flat angles C4'-P-C4' energy: -77.813
flat angles P-C4'-P energy: -63.942
tors. eta vs tors. theta energy: -105.397
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -1272.366658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.366658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.724673 (E_RNA)
where:
Base-Base interactions energy: -882.121
where: short stacking energy: -353.480
Base-Backbone interact. energy: 0.519
local terms energy: -394.122969
where:
bonds (distance) C4'-P energy: -78.482
bonds (distance) P-C4' energy: -76.365
flat angles C4'-P-C4' energy: -93.267
flat angles P-C4'-P energy: -49.755
tors. eta vs tors. theta energy: -96.255
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -1262.959888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.959888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.681209 (E_RNA)
where:
Base-Base interactions energy: -907.535
where: short stacking energy: -382.558
Base-Backbone interact. energy: 3.084
local terms energy: -364.230566
where:
bonds (distance) C4'-P energy: -63.713
bonds (distance) P-C4' energy: -69.514
flat angles C4'-P-C4' energy: -70.517
flat angles P-C4'-P energy: -60.476
tors. eta vs tors. theta energy: -100.011
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1686.888153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.888153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.705593 (E_RNA)
where:
Base-Base interactions energy: -1207.529
where: short stacking energy: -495.212
Base-Backbone interact. energy: -3.648
local terms energy: -477.528463
where:
bonds (distance) C4'-P energy: -82.569
bonds (distance) P-C4' energy: -92.329
flat angles C4'-P-C4' energy: -100.460
flat angles P-C4'-P energy: -62.914
tors. eta vs tors. theta energy: -139.258
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1679.891480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.891480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.146497 (E_RNA)
where:
Base-Base interactions energy: -1211.232
where: short stacking energy: -490.895
Base-Backbone interact. energy: -0.077
local terms energy: -469.837899
where:
bonds (distance) C4'-P energy: -83.992
bonds (distance) P-C4' energy: -81.610
flat angles C4'-P-C4' energy: -97.666
flat angles P-C4'-P energy: -67.496
tors. eta vs tors. theta energy: -139.073
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1577.541478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.541478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.708420 (E_RNA)
where:
Base-Base interactions energy: -1109.582
where: short stacking energy: -478.921
Base-Backbone interact. energy: -2.266
local terms energy: -468.860082
where:
bonds (distance) C4'-P energy: -89.270
bonds (distance) P-C4' energy: -86.085
flat angles C4'-P-C4' energy: -99.497
flat angles P-C4'-P energy: -60.597
tors. eta vs tors. theta energy: -133.411
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1536.482403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.939321 (E_RNA)
where:
Base-Base interactions energy: -1062.978
where: short stacking energy: -464.218
Base-Backbone interact. energy: -2.175
local terms energy: -473.785992
where:
bonds (distance) C4'-P energy: -79.520
bonds (distance) P-C4' energy: -80.447
flat angles C4'-P-C4' energy: -102.363
flat angles P-C4'-P energy: -69.163
tors. eta vs tors. theta energy: -142.294
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1486.362041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.362041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.275431 (E_RNA)
where:
Base-Base interactions energy: -1032.692
where: short stacking energy: -445.052
Base-Backbone interact. energy: -1.892
local terms energy: -453.691124
where:
bonds (distance) C4'-P energy: -82.181
bonds (distance) P-C4' energy: -85.305
flat angles C4'-P-C4' energy: -93.569
flat angles P-C4'-P energy: -62.085
tors. eta vs tors. theta energy: -130.551
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1439.461984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.461984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.310634 (E_RNA)
where:
Base-Base interactions energy: -1009.584
where: short stacking energy: -429.340
Base-Backbone interact. energy: -4.920
local terms energy: -426.806660
where:
bonds (distance) C4'-P energy: -80.000
bonds (distance) P-C4' energy: -84.772
flat angles C4'-P-C4' energy: -89.563
flat angles P-C4'-P energy: -62.746
tors. eta vs tors. theta energy: -109.725
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -1381.315903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.315903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.332352 (E_RNA)
where:
Base-Base interactions energy: -970.835
where: short stacking energy: -386.739
Base-Backbone interact. energy: -2.800
local terms energy: -410.697117
where:
bonds (distance) C4'-P energy: -80.050
bonds (distance) P-C4' energy: -83.076
flat angles C4'-P-C4' energy: -94.541
flat angles P-C4'-P energy: -52.020
tors. eta vs tors. theta energy: -101.010
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -1357.376485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.376485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.033415 (E_RNA)
where:
Base-Base interactions energy: -954.311
where: short stacking energy: -386.235
Base-Backbone interact. energy: -1.575
local terms energy: -403.146884
where:
bonds (distance) C4'-P energy: -73.611
bonds (distance) P-C4' energy: -75.405
flat angles C4'-P-C4' energy: -92.044
flat angles P-C4'-P energy: -60.808
tors. eta vs tors. theta energy: -101.280
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -1282.207447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.521733 (E_RNA)
where:
Base-Base interactions energy: -912.773
where: short stacking energy: -382.504
Base-Backbone interact. energy: -0.629
local terms energy: -371.119336
where:
bonds (distance) C4'-P energy: -69.257
bonds (distance) P-C4' energy: -75.398
flat angles C4'-P-C4' energy: -82.078
flat angles P-C4'-P energy: -49.709
tors. eta vs tors. theta energy: -94.677
Dist. restrs. and SS energy: 2.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -1245.493337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.493337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.572359 (E_RNA)
where:
Base-Base interactions energy: -876.409
where: short stacking energy: -373.137
Base-Backbone interact. energy: 0.028
local terms energy: -374.191345
where:
bonds (distance) C4'-P energy: -67.193
bonds (distance) P-C4' energy: -70.797
flat angles C4'-P-C4' energy: -82.141
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -104.948
Dist. restrs. and SS energy: 5.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1689.760915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.336226 (E_RNA)
where:
Base-Base interactions energy: -1206.156
where: short stacking energy: -478.083
Base-Backbone interact. energy: -1.829
local terms energy: -484.351732
where:
bonds (distance) C4'-P energy: -89.444
bonds (distance) P-C4' energy: -85.925
flat angles C4'-P-C4' energy: -104.036
flat angles P-C4'-P energy: -63.579
tors. eta vs tors. theta energy: -141.367
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1662.432543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.432543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.721111 (E_RNA)
where:
Base-Base interactions energy: -1178.837
where: short stacking energy: -476.157
Base-Backbone interact. energy: -2.921
local terms energy: -481.962823
where:
bonds (distance) C4'-P energy: -83.501
bonds (distance) P-C4' energy: -81.481
flat angles C4'-P-C4' energy: -100.248
flat angles P-C4'-P energy: -74.998
tors. eta vs tors. theta energy: -141.734
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1583.695972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.695972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.344124 (E_RNA)
where:
Base-Base interactions energy: -1122.534
where: short stacking energy: -487.576
Base-Backbone interact. energy: -1.369
local terms energy: -461.441564
where:
bonds (distance) C4'-P energy: -61.880
bonds (distance) P-C4' energy: -92.462
flat angles C4'-P-C4' energy: -100.662
flat angles P-C4'-P energy: -70.520
tors. eta vs tors. theta energy: -135.917
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1549.822971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.822971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.491267 (E_RNA)
where:
Base-Base interactions energy: -1073.476
where: short stacking energy: -472.207
Base-Backbone interact. energy: -0.369
local terms energy: -478.645997
where:
bonds (distance) C4'-P energy: -80.005
bonds (distance) P-C4' energy: -94.521
flat angles C4'-P-C4' energy: -97.620
flat angles P-C4'-P energy: -64.385
tors. eta vs tors. theta energy: -142.114
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1488.201263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.201263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.437740 (E_RNA)
where:
Base-Base interactions energy: -1038.056
where: short stacking energy: -440.026
Base-Backbone interact. energy: -1.024
local terms energy: -450.356910
where:
bonds (distance) C4'-P energy: -73.611
bonds (distance) P-C4' energy: -84.074
flat angles C4'-P-C4' energy: -93.280
flat angles P-C4'-P energy: -62.293
tors. eta vs tors. theta energy: -137.099
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1406.653336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.653336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.085488 (E_RNA)
where:
Base-Base interactions energy: -985.432
where: short stacking energy: -423.410
Base-Backbone interact. energy: -1.068
local terms energy: -421.585590
where:
bonds (distance) C4'-P energy: -74.556
bonds (distance) P-C4' energy: -83.116
flat angles C4'-P-C4' energy: -88.558
flat angles P-C4'-P energy: -53.603
tors. eta vs tors. theta energy: -121.752
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1366.292790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.292790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.862540 (E_RNA)
where:
Base-Base interactions energy: -960.529
where: short stacking energy: -398.520
Base-Backbone interact. energy: 3.724
local terms energy: -411.057419
where:
bonds (distance) C4'-P energy: -85.074
bonds (distance) P-C4' energy: -81.351
flat angles C4'-P-C4' energy: -75.374
flat angles P-C4'-P energy: -53.958
tors. eta vs tors. theta energy: -115.301
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -1344.740050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.740050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.078295 (E_RNA)
where:
Base-Base interactions energy: -944.245
where: short stacking energy: -384.752
Base-Backbone interact. energy: -2.039
local terms energy: -400.794919
where:
bonds (distance) C4'-P energy: -64.482
bonds (distance) P-C4' energy: -83.665
flat angles C4'-P-C4' energy: -93.417
flat angles P-C4'-P energy: -59.787
tors. eta vs tors. theta energy: -99.444
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -1265.712790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.712790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.781689 (E_RNA)
where:
Base-Base interactions energy: -896.005
where: short stacking energy: -371.104
Base-Backbone interact. energy: -0.642
local terms energy: -373.135271
where:
bonds (distance) C4'-P energy: -64.448
bonds (distance) P-C4' energy: -82.824
flat angles C4'-P-C4' energy: -88.608
flat angles P-C4'-P energy: -48.803
tors. eta vs tors. theta energy: -88.452
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -1240.975105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.975105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.719507 (E_RNA)
where:
Base-Base interactions energy: -874.546
where: short stacking energy: -375.382
Base-Backbone interact. energy: 2.521
local terms energy: -381.694829
where:
bonds (distance) C4'-P energy: -64.959
bonds (distance) P-C4' energy: -68.672
flat angles C4'-P-C4' energy: -91.499
flat angles P-C4'-P energy: -56.460
tors. eta vs tors. theta energy: -100.105
Dist. restrs. and SS energy: 12.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1712.353742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.353742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.015391 (E_RNA)
where:
Base-Base interactions energy: -1220.648
where: short stacking energy: -502.085
Base-Backbone interact. energy: -1.667
local terms energy: -492.700317
where:
bonds (distance) C4'-P energy: -84.947
bonds (distance) P-C4' energy: -79.157
flat angles C4'-P-C4' energy: -103.922
flat angles P-C4'-P energy: -79.149
tors. eta vs tors. theta energy: -145.526
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1689.845700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.845700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.390026 (E_RNA)
where:
Base-Base interactions energy: -1225.780
where: short stacking energy: -503.292
Base-Backbone interact. energy: -1.589
local terms energy: -465.020672
where:
bonds (distance) C4'-P energy: -87.373
bonds (distance) P-C4' energy: -91.227
flat angles C4'-P-C4' energy: -104.909
flat angles P-C4'-P energy: -46.295
tors. eta vs tors. theta energy: -135.216
Dist. restrs. and SS energy: 2.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1567.101792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.101792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.480106 (E_RNA)
where:
Base-Base interactions energy: -1112.364
where: short stacking energy: -470.539
Base-Backbone interact. energy: 1.114
local terms energy: -457.230228
where:
bonds (distance) C4'-P energy: -83.546
bonds (distance) P-C4' energy: -82.142
flat angles C4'-P-C4' energy: -90.817
flat angles P-C4'-P energy: -63.059
tors. eta vs tors. theta energy: -137.667
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1532.092448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.092448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.517675 (E_RNA)
where:
Base-Base interactions energy: -1072.382
where: short stacking energy: -460.091
Base-Backbone interact. energy: 0.106
local terms energy: -463.241790
where:
bonds (distance) C4'-P energy: -71.804
bonds (distance) P-C4' energy: -88.051
flat angles C4'-P-C4' energy: -105.420
flat angles P-C4'-P energy: -66.277
tors. eta vs tors. theta energy: -131.689
Dist. restrs. and SS energy: 3.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1445.624753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.624753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.174149 (E_RNA)
where:
Base-Base interactions energy: -1022.294
where: short stacking energy: -411.395
Base-Backbone interact. energy: 2.837
local terms energy: -427.717778
where:
bonds (distance) C4'-P energy: -79.151
bonds (distance) P-C4' energy: -78.417
flat angles C4'-P-C4' energy: -95.439
flat angles P-C4'-P energy: -59.008
tors. eta vs tors. theta energy: -115.703
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1456.481227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.481227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.526128 (E_RNA)
where:
Base-Base interactions energy: -1016.695
where: short stacking energy: -431.042
Base-Backbone interact. energy: -3.627
local terms energy: -437.204092
where:
bonds (distance) C4'-P energy: -66.174
bonds (distance) P-C4' energy: -82.069
flat angles C4'-P-C4' energy: -97.733
flat angles P-C4'-P energy: -56.257
tors. eta vs tors. theta energy: -134.971
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1371.782016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.782016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.708490 (E_RNA)
where:
Base-Base interactions energy: -966.161
where: short stacking energy: -433.773
Base-Backbone interact. energy: -1.310
local terms energy: -407.237643
where:
bonds (distance) C4'-P energy: -60.221
bonds (distance) P-C4' energy: -63.239
flat angles C4'-P-C4' energy: -97.359
flat angles P-C4'-P energy: -62.618
tors. eta vs tors. theta energy: -123.801
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -1342.419521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.419521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.714635 (E_RNA)
where:
Base-Base interactions energy: -954.294
where: short stacking energy: -391.453
Base-Backbone interact. energy: -1.630
local terms energy: -390.790178
where:
bonds (distance) C4'-P energy: -71.813
bonds (distance) P-C4' energy: -75.882
flat angles C4'-P-C4' energy: -79.175
flat angles P-C4'-P energy: -55.196
tors. eta vs tors. theta energy: -108.724
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -1273.896750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.842595 (E_RNA)
where:
Base-Base interactions energy: -915.703
where: short stacking energy: -388.185
Base-Backbone interact. energy: 2.092
local terms energy: -365.231682
where:
bonds (distance) C4'-P energy: -67.267
bonds (distance) P-C4' energy: -80.172
flat angles C4'-P-C4' energy: -74.965
flat angles P-C4'-P energy: -48.509
tors. eta vs tors. theta energy: -94.319
Dist. restrs. and SS energy: 4.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -1263.989505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.989505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.981847 (E_RNA)
where:
Base-Base interactions energy: -890.680
where: short stacking energy: -369.764
Base-Backbone interact. energy: -1.845
local terms energy: -373.456559
where:
bonds (distance) C4'-P energy: -74.651
bonds (distance) P-C4' energy: -62.180
flat angles C4'-P-C4' energy: -94.602
flat angles P-C4'-P energy: -44.092
tors. eta vs tors. theta energy: -97.931
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1697.669936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.669936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.169446 (E_RNA)
where:
Base-Base interactions energy: -1190.488
where: short stacking energy: -493.350
Base-Backbone interact. energy: 2.511
local terms energy: -511.192443
where:
bonds (distance) C4'-P energy: -101.241
bonds (distance) P-C4' energy: -99.190
flat angles C4'-P-C4' energy: -105.477
flat angles P-C4'-P energy: -65.600
tors. eta vs tors. theta energy: -139.684
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1681.467766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.467766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.519115 (E_RNA)
where:
Base-Base interactions energy: -1189.099
where: short stacking energy: -483.974
Base-Backbone interact. energy: -2.791
local terms energy: -491.629109
where:
bonds (distance) C4'-P energy: -86.855
bonds (distance) P-C4' energy: -95.208
flat angles C4'-P-C4' energy: -102.785
flat angles P-C4'-P energy: -63.931
tors. eta vs tors. theta energy: -142.850
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1601.639501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.189575 (E_RNA)
where:
Base-Base interactions energy: -1107.710
where: short stacking energy: -474.499
Base-Backbone interact. energy: -1.137
local terms energy: -495.341831
where:
bonds (distance) C4'-P energy: -89.772
bonds (distance) P-C4' energy: -90.368
flat angles C4'-P-C4' energy: -99.739
flat angles P-C4'-P energy: -77.718
tors. eta vs tors. theta energy: -137.745
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1537.910640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.910640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.585111 (E_RNA)
where:
Base-Base interactions energy: -1091.342
where: short stacking energy: -463.810
Base-Backbone interact. energy: -0.619
local terms energy: -447.624056
where:
bonds (distance) C4'-P energy: -66.665
bonds (distance) P-C4' energy: -76.471
flat angles C4'-P-C4' energy: -101.812
flat angles P-C4'-P energy: -74.422
tors. eta vs tors. theta energy: -128.255
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1452.470983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.470983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.201456 (E_RNA)
where:
Base-Base interactions energy: -1016.154
where: short stacking energy: -440.248
Base-Backbone interact. energy: 0.229
local terms energy: -438.276901
where:
bonds (distance) C4'-P energy: -75.313
bonds (distance) P-C4' energy: -83.386
flat angles C4'-P-C4' energy: -88.485
flat angles P-C4'-P energy: -60.681
tors. eta vs tors. theta energy: -130.411
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1432.390199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.390199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.296154 (E_RNA)
where:
Base-Base interactions energy: -1027.151
where: short stacking energy: -420.266
Base-Backbone interact. energy: -2.072
local terms energy: -405.073366
where:
bonds (distance) C4'-P energy: -77.363
bonds (distance) P-C4' energy: -64.389
flat angles C4'-P-C4' energy: -93.668
flat angles P-C4'-P energy: -55.052
tors. eta vs tors. theta energy: -114.602
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -1388.721749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.721749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.211286 (E_RNA)
where:
Base-Base interactions energy: -968.781
where: short stacking energy: -410.370
Base-Backbone interact. energy: -1.188
local terms energy: -420.242529
where:
bonds (distance) C4'-P energy: -68.742
bonds (distance) P-C4' energy: -80.767
flat angles C4'-P-C4' energy: -99.928
flat angles P-C4'-P energy: -52.504
tors. eta vs tors. theta energy: -118.302
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -1310.251706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.251706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.126711 (E_RNA)
where:
Base-Base interactions energy: -902.834
where: short stacking energy: -392.584
Base-Backbone interact. energy: -0.984
local terms energy: -410.308602
where:
bonds (distance) C4'-P energy: -73.562
bonds (distance) P-C4' energy: -76.243
flat angles C4'-P-C4' energy: -94.349
flat angles P-C4'-P energy: -55.763
tors. eta vs tors. theta energy: -110.391
Dist. restrs. and SS energy: 3.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -1332.318209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.318209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.308415 (E_RNA)
where:
Base-Base interactions energy: -931.487
where: short stacking energy: -409.794
Base-Backbone interact. energy: -1.529
local terms energy: -406.292800
where:
bonds (distance) C4'-P energy: -71.068
bonds (distance) P-C4' energy: -84.473
flat angles C4'-P-C4' energy: -84.043
flat angles P-C4'-P energy: -53.326
tors. eta vs tors. theta energy: -113.382
Dist. restrs. and SS energy: 6.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -1278.554587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.554587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.115513 (E_RNA)
where:
Base-Base interactions energy: -872.426
where: short stacking energy: -391.423
Base-Backbone interact. energy: -2.300
local terms energy: -409.390045
where:
bonds (distance) C4'-P energy: -78.914
bonds (distance) P-C4' energy: -82.601
flat angles C4'-P-C4' energy: -89.358
flat angles P-C4'-P energy: -54.787
tors. eta vs tors. theta energy: -103.731
Dist. restrs. and SS energy: 5.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1704.114828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.419034 (E_RNA)
where:
Base-Base interactions energy: -1208.079
where: short stacking energy: -521.288
Base-Backbone interact. energy: -1.930
local terms energy: -495.410869
where:
bonds (distance) C4'-P energy: -87.506
bonds (distance) P-C4' energy: -95.043
flat angles C4'-P-C4' energy: -105.172
flat angles P-C4'-P energy: -65.514
tors. eta vs tors. theta energy: -142.175
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1657.873259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.873259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.572400 (E_RNA)
where:
Base-Base interactions energy: -1163.377
where: short stacking energy: -474.604
Base-Backbone interact. energy: -1.510
local terms energy: -494.685589
where:
bonds (distance) C4'-P energy: -96.947
bonds (distance) P-C4' energy: -90.521
flat angles C4'-P-C4' energy: -105.637
flat angles P-C4'-P energy: -66.719
tors. eta vs tors. theta energy: -134.862
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1602.287066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.287066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.991285 (E_RNA)
where:
Base-Base interactions energy: -1124.248
where: short stacking energy: -479.966
Base-Backbone interact. energy: -1.495
local terms energy: -478.248217
where:
bonds (distance) C4'-P energy: -83.181
bonds (distance) P-C4' energy: -90.173
flat angles C4'-P-C4' energy: -100.587
flat angles P-C4'-P energy: -67.889
tors. eta vs tors. theta energy: -136.419
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1549.791906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.791906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.404403 (E_RNA)
where:
Base-Base interactions energy: -1096.135
where: short stacking energy: -465.340
Base-Backbone interact. energy: -0.417
local terms energy: -454.852273
where:
bonds (distance) C4'-P energy: -73.279
bonds (distance) P-C4' energy: -86.189
flat angles C4'-P-C4' energy: -94.265
flat angles P-C4'-P energy: -66.845
tors. eta vs tors. theta energy: -134.274
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1470.256022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.256022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.451082 (E_RNA)
where:
Base-Base interactions energy: -1033.409
where: short stacking energy: -435.115
Base-Backbone interact. energy: 1.393
local terms energy: -439.434227
where:
bonds (distance) C4'-P energy: -74.297
bonds (distance) P-C4' energy: -78.662
flat angles C4'-P-C4' energy: -93.181
flat angles P-C4'-P energy: -70.341
tors. eta vs tors. theta energy: -122.954
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1478.674882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.674882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.286915 (E_RNA)
where:
Base-Base interactions energy: -1042.720
where: short stacking energy: -467.269
Base-Backbone interact. energy: -0.736
local terms energy: -437.831854
where:
bonds (distance) C4'-P energy: -71.830
bonds (distance) P-C4' energy: -72.981
flat angles C4'-P-C4' energy: -94.366
flat angles P-C4'-P energy: -64.744
tors. eta vs tors. theta energy: -133.911
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -1398.714390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.714390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.795421 (E_RNA)
where:
Base-Base interactions energy: -968.758
where: short stacking energy: -420.264
Base-Backbone interact. energy: -1.094
local terms energy: -430.943182
where:
bonds (distance) C4'-P energy: -86.867
bonds (distance) P-C4' energy: -74.600
flat angles C4'-P-C4' energy: -96.658
flat angles P-C4'-P energy: -50.863
tors. eta vs tors. theta energy: -121.956
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -1328.443048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.443048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.871474 (E_RNA)
where:
Base-Base interactions energy: -925.310
where: short stacking energy: -406.176
Base-Backbone interact. energy: -1.211
local terms energy: -405.350490
where:
bonds (distance) C4'-P energy: -83.354
bonds (distance) P-C4' energy: -73.382
flat angles C4'-P-C4' energy: -86.388
flat angles P-C4'-P energy: -49.777
tors. eta vs tors. theta energy: -112.449
Dist. restrs. and SS energy: 3.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -1321.819153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.819153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.144023 (E_RNA)
where:
Base-Base interactions energy: -937.630
where: short stacking energy: -393.215
Base-Backbone interact. energy: -0.386
local terms energy: -386.127881
where:
bonds (distance) C4'-P energy: -80.061
bonds (distance) P-C4' energy: -72.264
flat angles C4'-P-C4' energy: -78.518
flat angles P-C4'-P energy: -54.692
tors. eta vs tors. theta energy: -100.594
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -1255.104483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.104483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.847750 (E_RNA)
where:
Base-Base interactions energy: -870.306
where: short stacking energy: -355.400
Base-Backbone interact. energy: -1.347
local terms energy: -388.194977
where:
bonds (distance) C4'-P energy: -69.485
bonds (distance) P-C4' energy: -85.839
flat angles C4'-P-C4' energy: -89.948
flat angles P-C4'-P energy: -42.934
tors. eta vs tors. theta energy: -99.989
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1693.757366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.757366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.384596 (E_RNA)
where:
Base-Base interactions energy: -1191.301
where: short stacking energy: -501.729
Base-Backbone interact. energy: -2.530
local terms energy: -501.553432
where:
bonds (distance) C4'-P energy: -95.440
bonds (distance) P-C4' energy: -95.108
flat angles C4'-P-C4' energy: -102.761
flat angles P-C4'-P energy: -67.874
tors. eta vs tors. theta energy: -140.371
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1686.917933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.917933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.394703 (E_RNA)
where:
Base-Base interactions energy: -1187.169
where: short stacking energy: -499.749
Base-Backbone interact. energy: 0.816
local terms energy: -503.041726
where:
bonds (distance) C4'-P energy: -100.781
bonds (distance) P-C4' energy: -91.840
flat angles C4'-P-C4' energy: -106.988
flat angles P-C4'-P energy: -64.043
tors. eta vs tors. theta energy: -139.390
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1601.591744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.591744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.953044 (E_RNA)
where:
Base-Base interactions energy: -1123.007
where: short stacking energy: -479.711
Base-Backbone interact. energy: -1.004
local terms energy: -478.941810
where:
bonds (distance) C4'-P energy: -90.250
bonds (distance) P-C4' energy: -90.174
flat angles C4'-P-C4' energy: -103.042
flat angles P-C4'-P energy: -56.912
tors. eta vs tors. theta energy: -138.564
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1552.112299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.112299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.405497 (E_RNA)
where:
Base-Base interactions energy: -1094.267
where: short stacking energy: -476.076
Base-Backbone interact. energy: -1.396
local terms energy: -458.742480
where:
bonds (distance) C4'-P energy: -82.319
bonds (distance) P-C4' energy: -86.192
flat angles C4'-P-C4' energy: -99.207
flat angles P-C4'-P energy: -67.166
tors. eta vs tors. theta energy: -123.859
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1486.064695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.064695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.674964 (E_RNA)
where:
Base-Base interactions energy: -1035.041
where: short stacking energy: -445.099
Base-Backbone interact. energy: -0.955
local terms energy: -452.679456
where:
bonds (distance) C4'-P energy: -86.546
bonds (distance) P-C4' energy: -95.403
flat angles C4'-P-C4' energy: -88.626
flat angles P-C4'-P energy: -59.370
tors. eta vs tors. theta energy: -122.735
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1412.022081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.022081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.356761 (E_RNA)
where:
Base-Base interactions energy: -995.092
where: short stacking energy: -442.546
Base-Backbone interact. energy: 0.649
local terms energy: -421.913537
where:
bonds (distance) C4'-P energy: -71.976
bonds (distance) P-C4' energy: -86.931
flat angles C4'-P-C4' energy: -85.948
flat angles P-C4'-P energy: -58.524
tors. eta vs tors. theta energy: -118.535
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -1370.305940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.305940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.512355 (E_RNA)
where:
Base-Base interactions energy: -931.182
where: short stacking energy: -372.495
Base-Backbone interact. energy: -0.645
local terms energy: -441.685084
where:
bonds (distance) C4'-P energy: -86.848
bonds (distance) P-C4' energy: -92.583
flat angles C4'-P-C4' energy: -95.183
flat angles P-C4'-P energy: -62.858
tors. eta vs tors. theta energy: -104.212
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1335.623739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.623739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.498269 (E_RNA)
where:
Base-Base interactions energy: -944.945
where: short stacking energy: -378.868
Base-Backbone interact. energy: -1.057
local terms energy: -391.496986
where:
bonds (distance) C4'-P energy: -66.661
bonds (distance) P-C4' energy: -75.431
flat angles C4'-P-C4' energy: -93.906
flat angles P-C4'-P energy: -53.970
tors. eta vs tors. theta energy: -101.529
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -1346.075640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.075640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.147449 (E_RNA)
where:
Base-Base interactions energy: -940.807
where: short stacking energy: -415.129
Base-Backbone interact. energy: 0.878
local terms energy: -409.218726
where:
bonds (distance) C4'-P energy: -71.666
bonds (distance) P-C4' energy: -73.049
flat angles C4'-P-C4' energy: -92.604
flat angles P-C4'-P energy: -53.317
tors. eta vs tors. theta energy: -118.583
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -1262.623166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.623166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.063726 (E_RNA)
where:
Base-Base interactions energy: -908.223
where: short stacking energy: -382.138
Base-Backbone interact. energy: -1.688
local terms energy: -356.152699
where:
bonds (distance) C4'-P energy: -77.399
bonds (distance) P-C4' energy: -62.417
flat angles C4'-P-C4' energy: -79.511
flat angles P-C4'-P energy: -46.378
tors. eta vs tors. theta energy: -90.448
Dist. restrs. and SS energy: 3.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1686.223579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.223579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.997607 (E_RNA)
where:
Base-Base interactions energy: -1188.924
where: short stacking energy: -518.432
Base-Backbone interact. energy: -0.142
local terms energy: -499.932259
where:
bonds (distance) C4'-P energy: -94.561
bonds (distance) P-C4' energy: -102.821
flat angles C4'-P-C4' energy: -100.586
flat angles P-C4'-P energy: -62.672
tors. eta vs tors. theta energy: -139.292
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1642.097328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.097328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.229177 (E_RNA)
where:
Base-Base interactions energy: -1150.413
where: short stacking energy: -481.405
Base-Backbone interact. energy: -0.802
local terms energy: -493.013701
where:
bonds (distance) C4'-P energy: -84.688
bonds (distance) P-C4' energy: -94.034
flat angles C4'-P-C4' energy: -100.734
flat angles P-C4'-P energy: -73.245
tors. eta vs tors. theta energy: -140.313
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1622.586676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.586676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.021408 (E_RNA)
where:
Base-Base interactions energy: -1142.064
where: short stacking energy: -475.711
Base-Backbone interact. energy: -1.896
local terms energy: -481.061101
where:
bonds (distance) C4'-P energy: -89.347
bonds (distance) P-C4' energy: -92.344
flat angles C4'-P-C4' energy: -94.592
flat angles P-C4'-P energy: -68.463
tors. eta vs tors. theta energy: -136.315
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1574.766784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.766784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.474411 (E_RNA)
where:
Base-Base interactions energy: -1104.157
where: short stacking energy: -473.936
Base-Backbone interact. energy: -1.345
local terms energy: -470.971848
where:
bonds (distance) C4'-P energy: -88.465
bonds (distance) P-C4' energy: -84.724
flat angles C4'-P-C4' energy: -101.735
flat angles P-C4'-P energy: -61.898
tors. eta vs tors. theta energy: -134.149
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1473.836982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.616608 (E_RNA)
where:
Base-Base interactions energy: -1027.160
where: short stacking energy: -435.519
Base-Backbone interact. energy: -2.914
local terms energy: -446.541688
where:
bonds (distance) C4'-P energy: -88.118
bonds (distance) P-C4' energy: -83.730
flat angles C4'-P-C4' energy: -91.494
flat angles P-C4'-P energy: -54.665
tors. eta vs tors. theta energy: -128.534
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1418.241851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.241851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.101843 (E_RNA)
where:
Base-Base interactions energy: -966.885
where: short stacking energy: -424.090
Base-Backbone interact. energy: -0.916
local terms energy: -452.301803
where:
bonds (distance) C4'-P energy: -77.325
bonds (distance) P-C4' energy: -91.907
flat angles C4'-P-C4' energy: -95.604
flat angles P-C4'-P energy: -60.929
tors. eta vs tors. theta energy: -126.538
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -1366.863100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.863100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.660123 (E_RNA)
where:
Base-Base interactions energy: -967.893
where: short stacking energy: -398.360
Base-Backbone interact. energy: -2.118
local terms energy: -399.649146
where:
bonds (distance) C4'-P energy: -74.217
bonds (distance) P-C4' energy: -81.621
flat angles C4'-P-C4' energy: -74.856
flat angles P-C4'-P energy: -60.249
tors. eta vs tors. theta energy: -108.707
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1348.030799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.030799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.947640 (E_RNA)
where:
Base-Base interactions energy: -977.919
where: short stacking energy: -416.056
Base-Backbone interact. energy: -0.917
local terms energy: -371.111573
where:
bonds (distance) C4'-P energy: -77.992
bonds (distance) P-C4' energy: -70.213
flat angles C4'-P-C4' energy: -72.386
flat angles P-C4'-P energy: -42.366
tors. eta vs tors. theta energy: -108.155
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -1240.671735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.671735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.526060 (E_RNA)
where:
Base-Base interactions energy: -892.138
where: short stacking energy: -378.865
Base-Backbone interact. energy: -3.288
local terms energy: -350.100643
where:
bonds (distance) C4'-P energy: -71.000
bonds (distance) P-C4' energy: -64.178
flat angles C4'-P-C4' energy: -78.986
flat angles P-C4'-P energy: -35.665
tors. eta vs tors. theta energy: -100.271
Dist. restrs. and SS energy: 4.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -1196.456590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.456590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.721376 (E_RNA)
where:
Base-Base interactions energy: -863.633
where: short stacking energy: -340.698
Base-Backbone interact. energy: -1.006
local terms energy: -340.082452
where:
bonds (distance) C4'-P energy: -58.956
bonds (distance) P-C4' energy: -73.785
flat angles C4'-P-C4' energy: -71.091
flat angles P-C4'-P energy: -42.717
tors. eta vs tors. theta energy: -93.533
Dist. restrs. and SS energy: 8.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1666.273450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.273450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.890858 (E_RNA)
where:
Base-Base interactions energy: -1174.585
where: short stacking energy: -488.252
Base-Backbone interact. energy: -2.127
local terms energy: -491.177996
where:
bonds (distance) C4'-P energy: -88.985
bonds (distance) P-C4' energy: -98.942
flat angles C4'-P-C4' energy: -102.815
flat angles P-C4'-P energy: -67.462
tors. eta vs tors. theta energy: -132.975
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1640.743756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.509885 (E_RNA)
where:
Base-Base interactions energy: -1153.949
where: short stacking energy: -492.948
Base-Backbone interact. energy: -2.355
local terms energy: -487.206098
where:
bonds (distance) C4'-P energy: -90.480
bonds (distance) P-C4' energy: -99.833
flat angles C4'-P-C4' energy: -100.875
flat angles P-C4'-P energy: -61.853
tors. eta vs tors. theta energy: -134.165
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1661.325546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.325546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.840647 (E_RNA)
where:
Base-Base interactions energy: -1183.402
where: short stacking energy: -483.414
Base-Backbone interact. energy: -2.223
local terms energy: -478.215194
where:
bonds (distance) C4'-P energy: -94.224
bonds (distance) P-C4' energy: -81.718
flat angles C4'-P-C4' energy: -95.421
flat angles P-C4'-P energy: -64.210
tors. eta vs tors. theta energy: -142.641
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1530.976224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.976224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.108236 (E_RNA)
where:
Base-Base interactions energy: -1051.873
where: short stacking energy: -447.128
Base-Backbone interact. energy: -1.964
local terms energy: -479.271051
where:
bonds (distance) C4'-P energy: -92.056
bonds (distance) P-C4' energy: -88.069
flat angles C4'-P-C4' energy: -97.626
flat angles P-C4'-P energy: -67.608
tors. eta vs tors. theta energy: -133.912
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1452.838286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.838286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.804599 (E_RNA)
where:
Base-Base interactions energy: -986.849
where: short stacking energy: -423.571
Base-Backbone interact. energy: -1.969
local terms energy: -467.987279
where:
bonds (distance) C4'-P energy: -92.045
bonds (distance) P-C4' energy: -93.169
flat angles C4'-P-C4' energy: -100.744
flat angles P-C4'-P energy: -52.930
tors. eta vs tors. theta energy: -129.100
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -1432.097105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.097105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.589261 (E_RNA)
where:
Base-Base interactions energy: -1009.633
where: short stacking energy: -452.460
Base-Backbone interact. energy: 1.528
local terms energy: -425.484690
where:
bonds (distance) C4'-P energy: -72.204
bonds (distance) P-C4' energy: -77.427
flat angles C4'-P-C4' energy: -94.161
flat angles P-C4'-P energy: -54.572
tors. eta vs tors. theta energy: -127.121
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1366.355106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.355106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.410153 (E_RNA)
where:
Base-Base interactions energy: -940.371
where: short stacking energy: -390.359
Base-Backbone interact. energy: -0.740
local terms energy: -428.298379
where:
bonds (distance) C4'-P energy: -80.870
bonds (distance) P-C4' energy: -85.895
flat angles C4'-P-C4' energy: -100.147
flat angles P-C4'-P energy: -53.554
tors. eta vs tors. theta energy: -107.832
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -1352.920965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.920965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.241171 (E_RNA)
where:
Base-Base interactions energy: -945.420
where: short stacking energy: -428.029
Base-Backbone interact. energy: 0.221
local terms energy: -409.041976
where:
bonds (distance) C4'-P energy: -69.273
bonds (distance) P-C4' energy: -79.765
flat angles C4'-P-C4' energy: -91.242
flat angles P-C4'-P energy: -51.646
tors. eta vs tors. theta energy: -117.117
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -1227.314305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.314305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.540284 (E_RNA)
where:
Base-Base interactions energy: -864.889
where: short stacking energy: -355.896
Base-Backbone interact. energy: -0.378
local terms energy: -368.273666
where:
bonds (distance) C4'-P energy: -65.761
bonds (distance) P-C4' energy: -70.488
flat angles C4'-P-C4' energy: -89.885
flat angles P-C4'-P energy: -51.677
tors. eta vs tors. theta energy: -90.463
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -1209.390150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.390150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.485176 (E_RNA)
where:
Base-Base interactions energy: -852.298
where: short stacking energy: -349.696
Base-Backbone interact. energy: -0.442
local terms energy: -361.745017
where:
bonds (distance) C4'-P energy: -67.201
bonds (distance) P-C4' energy: -76.782
flat angles C4'-P-C4' energy: -76.170
flat angles P-C4'-P energy: -47.822
tors. eta vs tors. theta energy: -93.769
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1691.163545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.163545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.405177 (E_RNA)
where:
Base-Base interactions energy: -1177.684
where: short stacking energy: -481.715
Base-Backbone interact. energy: -3.261
local terms energy: -512.460288
where:
bonds (distance) C4'-P energy: -87.619
bonds (distance) P-C4' energy: -95.632
flat angles C4'-P-C4' energy: -109.308
flat angles P-C4'-P energy: -72.938
tors. eta vs tors. theta energy: -146.963
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1683.705132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.705132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.657853 (E_RNA)
where:
Base-Base interactions energy: -1188.194
where: short stacking energy: -486.475
Base-Backbone interact. energy: -2.963
local terms energy: -494.501551
where:
bonds (distance) C4'-P energy: -86.180
bonds (distance) P-C4' energy: -85.484
flat angles C4'-P-C4' energy: -105.389
flat angles P-C4'-P energy: -75.558
tors. eta vs tors. theta energy: -141.891
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1599.296037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.246685 (E_RNA)
where:
Base-Base interactions energy: -1127.690
where: short stacking energy: -473.652
Base-Backbone interact. energy: -1.880
local terms energy: -470.677053
where:
bonds (distance) C4'-P energy: -88.679
bonds (distance) P-C4' energy: -82.183
flat angles C4'-P-C4' energy: -95.357
flat angles P-C4'-P energy: -66.816
tors. eta vs tors. theta energy: -137.643
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1508.436895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.436895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.487040 (E_RNA)
where:
Base-Base interactions energy: -1070.597
where: short stacking energy: -441.892
Base-Backbone interact. energy: 2.128
local terms energy: -442.018242
where:
bonds (distance) C4'-P energy: -69.025
bonds (distance) P-C4' energy: -76.715
flat angles C4'-P-C4' energy: -100.457
flat angles P-C4'-P energy: -72.603
tors. eta vs tors. theta energy: -123.218
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1483.972809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.456946 (E_RNA)
where:
Base-Base interactions energy: -1060.367
where: short stacking energy: -448.309
Base-Backbone interact. energy: -1.084
local terms energy: -424.005587
where:
bonds (distance) C4'-P energy: -86.298
bonds (distance) P-C4' energy: -62.455
flat angles C4'-P-C4' energy: -94.568
flat angles P-C4'-P energy: -61.996
tors. eta vs tors. theta energy: -118.689
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1397.102723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.102723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.135063 (E_RNA)
where:
Base-Base interactions energy: -972.881
where: short stacking energy: -393.906
Base-Backbone interact. energy: 1.549
local terms energy: -426.803443
where:
bonds (distance) C4'-P energy: -83.222
bonds (distance) P-C4' energy: -84.698
flat angles C4'-P-C4' energy: -85.000
flat angles P-C4'-P energy: -68.551
tors. eta vs tors. theta energy: -105.332
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -1415.415247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.415247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.928941 (E_RNA)
where:
Base-Base interactions energy: -990.356
where: short stacking energy: -424.158
Base-Backbone interact. energy: 0.890
local terms energy: -428.462942
where:
bonds (distance) C4'-P energy: -87.370
bonds (distance) P-C4' energy: -73.013
flat angles C4'-P-C4' energy: -85.536
flat angles P-C4'-P energy: -54.624
tors. eta vs tors. theta energy: -127.919
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -1358.932010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.707937 (E_RNA)
where:
Base-Base interactions energy: -946.732
where: short stacking energy: -413.123
Base-Backbone interact. energy: -3.796
local terms energy: -411.179855
where:
bonds (distance) C4'-P energy: -73.034
bonds (distance) P-C4' energy: -71.408
flat angles C4'-P-C4' energy: -91.497
flat angles P-C4'-P energy: -67.946
tors. eta vs tors. theta energy: -107.295
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -1235.786459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.786459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.752565 (E_RNA)
where:
Base-Base interactions energy: -868.379
where: short stacking energy: -366.220
Base-Backbone interact. energy: 1.177
local terms energy: -372.549808
where:
bonds (distance) C4'-P energy: -74.484
bonds (distance) P-C4' energy: -74.635
flat angles C4'-P-C4' energy: -82.003
flat angles P-C4'-P energy: -50.200
tors. eta vs tors. theta energy: -91.228
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -1188.728292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.728292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.513167 (E_RNA)
where:
Base-Base interactions energy: -829.487
where: short stacking energy: -343.019
Base-Backbone interact. energy: -0.911
local terms energy: -364.114563
where:
bonds (distance) C4'-P energy: -78.579
bonds (distance) P-C4' energy: -77.273
flat angles C4'-P-C4' energy: -82.239
flat angles P-C4'-P energy: -47.527
tors. eta vs tors. theta energy: -78.497
Dist. restrs. and SS energy: 5.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1700.880742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.880742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.382853 (E_RNA)
where:
Base-Base interactions energy: -1203.920
where: short stacking energy: -512.058
Base-Backbone interact. energy: -3.055
local terms energy: -496.407869
where:
bonds (distance) C4'-P energy: -92.271
bonds (distance) P-C4' energy: -84.827
flat angles C4'-P-C4' energy: -103.691
flat angles P-C4'-P energy: -66.723
tors. eta vs tors. theta energy: -148.896
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1688.264868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.264868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.119510 (E_RNA)
where:
Base-Base interactions energy: -1193.276
where: short stacking energy: -501.768
Base-Backbone interact. energy: -0.213
local terms energy: -495.630537
where:
bonds (distance) C4'-P energy: -88.183
bonds (distance) P-C4' energy: -89.942
flat angles C4'-P-C4' energy: -101.902
flat angles P-C4'-P energy: -69.956
tors. eta vs tors. theta energy: -145.648
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1605.990394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.990394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.157789 (E_RNA)
where:
Base-Base interactions energy: -1115.371
where: short stacking energy: -473.613
Base-Backbone interact. energy: -1.406
local terms energy: -491.381404
where:
bonds (distance) C4'-P energy: -97.897
bonds (distance) P-C4' energy: -88.006
flat angles C4'-P-C4' energy: -108.905
flat angles P-C4'-P energy: -55.243
tors. eta vs tors. theta energy: -141.330
Dist. restrs. and SS energy: 2.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1555.563605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.563605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.516761 (E_RNA)
where:
Base-Base interactions energy: -1069.330
where: short stacking energy: -466.443
Base-Backbone interact. energy: 0.036
local terms energy: -488.222525
where:
bonds (distance) C4'-P energy: -86.351
bonds (distance) P-C4' energy: -98.825
flat angles C4'-P-C4' energy: -98.562
flat angles P-C4'-P energy: -67.082
tors. eta vs tors. theta energy: -137.402
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1437.692787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.692787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.162334 (E_RNA)
where:
Base-Base interactions energy: -1025.583
where: short stacking energy: -428.762
Base-Backbone interact. energy: 0.115
local terms energy: -413.694461
where:
bonds (distance) C4'-P energy: -83.621
bonds (distance) P-C4' energy: -75.826
flat angles C4'-P-C4' energy: -91.151
flat angles P-C4'-P energy: -52.980
tors. eta vs tors. theta energy: -110.116
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -1444.312296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.312296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.102105 (E_RNA)
where:
Base-Base interactions energy: -1022.216
where: short stacking energy: -449.480
Base-Backbone interact. energy: -0.769
local terms energy: -423.117310
where:
bonds (distance) C4'-P energy: -75.147
bonds (distance) P-C4' energy: -80.267
flat angles C4'-P-C4' energy: -96.733
flat angles P-C4'-P energy: -51.992
tors. eta vs tors. theta energy: -118.978
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -1384.176679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.176679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.310073 (E_RNA)
where:
Base-Base interactions energy: -973.913
where: short stacking energy: -414.501
Base-Backbone interact. energy: -1.134
local terms energy: -412.262756
where:
bonds (distance) C4'-P energy: -85.840
bonds (distance) P-C4' energy: -74.004
flat angles C4'-P-C4' energy: -88.863
flat angles P-C4'-P energy: -44.163
tors. eta vs tors. theta energy: -119.392
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -1312.487796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.487796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.836977 (E_RNA)
where:
Base-Base interactions energy: -902.259
where: short stacking energy: -389.016
Base-Backbone interact. energy: -1.238
local terms energy: -411.339150
where:
bonds (distance) C4'-P energy: -78.974
bonds (distance) P-C4' energy: -82.727
flat angles C4'-P-C4' energy: -82.543
flat angles P-C4'-P energy: -63.492
tors. eta vs tors. theta energy: -103.603
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -1244.976897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.976897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.473140 (E_RNA)
where:
Base-Base interactions energy: -863.113
where: short stacking energy: -367.475
Base-Backbone interact. energy: 0.390
local terms energy: -388.750590
where:
bonds (distance) C4'-P energy: -70.920
bonds (distance) P-C4' energy: -72.628
flat angles C4'-P-C4' energy: -84.764
flat angles P-C4'-P energy: -62.558
tors. eta vs tors. theta energy: -97.881
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -1226.654753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.654753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.248934 (E_RNA)
where:
Base-Base interactions energy: -876.580
where: short stacking energy: -365.788
Base-Backbone interact. energy: 3.989
local terms energy: -359.657770
where:
bonds (distance) C4'-P energy: -59.579
bonds (distance) P-C4' energy: -63.314
flat angles C4'-P-C4' energy: -78.660
flat angles P-C4'-P energy: -62.296
tors. eta vs tors. theta energy: -95.808
Dist. restrs. and SS energy: 5.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1726.249669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.249669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.885219 (E_RNA)
where:
Base-Base interactions energy: -1224.684
where: short stacking energy: -512.256
Base-Backbone interact. energy: 0.372
local terms energy: -504.573300
where:
bonds (distance) C4'-P energy: -84.573
bonds (distance) P-C4' energy: -86.763
flat angles C4'-P-C4' energy: -112.467
flat angles P-C4'-P energy: -67.809
tors. eta vs tors. theta energy: -152.961
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1652.922304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.922304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.488303 (E_RNA)
where:
Base-Base interactions energy: -1161.739
where: short stacking energy: -485.056
Base-Backbone interact. energy: 0.706
local terms energy: -495.454700
where:
bonds (distance) C4'-P energy: -92.183
bonds (distance) P-C4' energy: -77.035
flat angles C4'-P-C4' energy: -105.672
flat angles P-C4'-P energy: -77.010
tors. eta vs tors. theta energy: -143.554
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1611.378810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.378810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.534609 (E_RNA)
where:
Base-Base interactions energy: -1121.903
where: short stacking energy: -491.563
Base-Backbone interact. energy: -0.376
local terms energy: -490.255232
where:
bonds (distance) C4'-P energy: -80.310
bonds (distance) P-C4' energy: -84.987
flat angles C4'-P-C4' energy: -108.097
flat angles P-C4'-P energy: -74.116
tors. eta vs tors. theta energy: -142.745
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1536.055556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.055556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.577540 (E_RNA)
where:
Base-Base interactions energy: -1069.495
where: short stacking energy: -453.796
Base-Backbone interact. energy: -1.935
local terms energy: -466.147802
where:
bonds (distance) C4'-P energy: -73.321
bonds (distance) P-C4' energy: -94.633
flat angles C4'-P-C4' energy: -103.067
flat angles P-C4'-P energy: -69.844
tors. eta vs tors. theta energy: -125.283
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1455.510539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.510539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.776706 (E_RNA)
where:
Base-Base interactions energy: -1008.627
where: short stacking energy: -442.538
Base-Backbone interact. energy: -1.513
local terms energy: -446.636652
where:
bonds (distance) C4'-P energy: -80.153
bonds (distance) P-C4' energy: -76.980
flat angles C4'-P-C4' energy: -99.612
flat angles P-C4'-P energy: -64.972
tors. eta vs tors. theta energy: -124.920
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1420.433919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.433919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.756661 (E_RNA)
where:
Base-Base interactions energy: -1021.322
where: short stacking energy: -418.568
Base-Backbone interact. energy: 0.884
local terms energy: -402.318887
where:
bonds (distance) C4'-P energy: -61.785
bonds (distance) P-C4' energy: -71.320
flat angles C4'-P-C4' energy: -97.198
flat angles P-C4'-P energy: -59.438
tors. eta vs tors. theta energy: -112.576
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -1356.084978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.084978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.843105 (E_RNA)
where:
Base-Base interactions energy: -952.753
where: short stacking energy: -403.110
Base-Backbone interact. energy: 1.764
local terms energy: -407.854512
where:
bonds (distance) C4'-P energy: -83.883
bonds (distance) P-C4' energy: -69.073
flat angles C4'-P-C4' energy: -89.749
flat angles P-C4'-P energy: -50.817
tors. eta vs tors. theta energy: -114.333
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -1307.950182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.950182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.620659 (E_RNA)
where:
Base-Base interactions energy: -943.079
where: short stacking energy: -395.632
Base-Backbone interact. energy: 0.704
local terms energy: -370.245376
where:
bonds (distance) C4'-P energy: -76.551
bonds (distance) P-C4' energy: -71.221
flat angles C4'-P-C4' energy: -76.647
flat angles P-C4'-P energy: -53.107
tors. eta vs tors. theta energy: -92.719
Dist. restrs. and SS energy: 4.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -1271.938030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.938030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.463839 (E_RNA)
where:
Base-Base interactions energy: -884.813
where: short stacking energy: -363.015
Base-Backbone interact. energy: -2.108
local terms energy: -387.542683
where:
bonds (distance) C4'-P energy: -76.448
bonds (distance) P-C4' energy: -76.948
flat angles C4'-P-C4' energy: -84.487
flat angles P-C4'-P energy: -54.159
tors. eta vs tors. theta energy: -95.499
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -1250.183694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.183694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.119014 (E_RNA)
where:
Base-Base interactions energy: -899.215
where: short stacking energy: -381.152
Base-Backbone interact. energy: -0.017
local terms energy: -352.886523
where:
bonds (distance) C4'-P energy: -69.485
bonds (distance) P-C4' energy: -68.920
flat angles C4'-P-C4' energy: -83.084
flat angles P-C4'-P energy: -42.440
tors. eta vs tors. theta energy: -88.957
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1677.519478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.519478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.078959 (E_RNA)
where:
Base-Base interactions energy: -1169.755
where: short stacking energy: -509.526
Base-Backbone interact. energy: -2.602
local terms energy: -506.721895
where:
bonds (distance) C4'-P energy: -93.658
bonds (distance) P-C4' energy: -88.543
flat angles C4'-P-C4' energy: -114.256
flat angles P-C4'-P energy: -70.257
tors. eta vs tors. theta energy: -140.008
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1664.646375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.646375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.998110 (E_RNA)
where:
Base-Base interactions energy: -1186.633
where: short stacking energy: -493.009
Base-Backbone interact. energy: -1.681
local terms energy: -477.684417
where:
bonds (distance) C4'-P energy: -75.643
bonds (distance) P-C4' energy: -84.755
flat angles C4'-P-C4' energy: -108.568
flat angles P-C4'-P energy: -65.047
tors. eta vs tors. theta energy: -143.672
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1585.128791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.128791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.540374 (E_RNA)
where:
Base-Base interactions energy: -1129.081
where: short stacking energy: -482.670
Base-Backbone interact. energy: -0.577
local terms energy: -456.881989
where:
bonds (distance) C4'-P energy: -81.047
bonds (distance) P-C4' energy: -78.790
flat angles C4'-P-C4' energy: -98.863
flat angles P-C4'-P energy: -53.879
tors. eta vs tors. theta energy: -144.303
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1543.601180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.556787 (E_RNA)
where:
Base-Base interactions energy: -1083.068
where: short stacking energy: -457.897
Base-Backbone interact. energy: -0.812
local terms energy: -460.676356
where:
bonds (distance) C4'-P energy: -80.266
bonds (distance) P-C4' energy: -81.322
flat angles C4'-P-C4' energy: -97.207
flat angles P-C4'-P energy: -69.602
tors. eta vs tors. theta energy: -132.280
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1455.153879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.307271 (E_RNA)
where:
Base-Base interactions energy: -1007.398
where: short stacking energy: -425.390
Base-Backbone interact. energy: -2.316
local terms energy: -446.593881
where:
bonds (distance) C4'-P energy: -89.854
bonds (distance) P-C4' energy: -79.441
flat angles C4'-P-C4' energy: -91.920
flat angles P-C4'-P energy: -63.510
tors. eta vs tors. theta energy: -121.870
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1430.036387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.036387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.518512 (E_RNA)
where:
Base-Base interactions energy: -1020.513
where: short stacking energy: -406.396
Base-Backbone interact. energy: -0.993
local terms energy: -410.012384
where:
bonds (distance) C4'-P energy: -85.398
bonds (distance) P-C4' energy: -75.068
flat angles C4'-P-C4' energy: -93.967
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -110.776
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -1410.665356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.665356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.749568 (E_RNA)
where:
Base-Base interactions energy: -992.222
where: short stacking energy: -430.250
Base-Backbone interact. energy: 1.669
local terms energy: -423.196356
where:
bonds (distance) C4'-P energy: -69.419
bonds (distance) P-C4' energy: -87.027
flat angles C4'-P-C4' energy: -95.362
flat angles P-C4'-P energy: -46.543
tors. eta vs tors. theta energy: -124.845
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -1341.718210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.718210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.305010 (E_RNA)
where:
Base-Base interactions energy: -942.716
where: short stacking energy: -390.141
Base-Backbone interact. energy: -3.660
local terms energy: -397.928349
where:
bonds (distance) C4'-P energy: -71.674
bonds (distance) P-C4' energy: -75.577
flat angles C4'-P-C4' energy: -91.528
flat angles P-C4'-P energy: -53.590
tors. eta vs tors. theta energy: -105.560
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -1284.152734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.831266 (E_RNA)
where:
Base-Base interactions energy: -912.947
where: short stacking energy: -378.306
Base-Backbone interact. energy: -1.358
local terms energy: -372.526337
where:
bonds (distance) C4'-P energy: -68.934
bonds (distance) P-C4' energy: -71.951
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -56.187
tors. eta vs tors. theta energy: -102.327
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -1262.638137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.638137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.030105 (E_RNA)
where:
Base-Base interactions energy: -896.392
where: short stacking energy: -386.185
Base-Backbone interact. energy: -3.821
local terms energy: -363.817281
where:
bonds (distance) C4'-P energy: -70.522
bonds (distance) P-C4' energy: -55.896
flat angles C4'-P-C4' energy: -90.882
flat angles P-C4'-P energy: -47.759
tors. eta vs tors. theta energy: -98.758
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1701.474681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.750123 (E_RNA)
where:
Base-Base interactions energy: -1208.194
where: short stacking energy: -504.832
Base-Backbone interact. energy: -1.419
local terms energy: -493.136988
where:
bonds (distance) C4'-P energy: -87.001
bonds (distance) P-C4' energy: -87.014
flat angles C4'-P-C4' energy: -113.129
flat angles P-C4'-P energy: -62.697
tors. eta vs tors. theta energy: -143.297
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1667.186174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.186174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.579408 (E_RNA)
where:
Base-Base interactions energy: -1186.082
where: short stacking energy: -500.113
Base-Backbone interact. energy: -1.246
local terms energy: -481.251426
where:
bonds (distance) C4'-P energy: -79.983
bonds (distance) P-C4' energy: -86.989
flat angles C4'-P-C4' energy: -98.671
flat angles P-C4'-P energy: -69.051
tors. eta vs tors. theta energy: -146.558
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1615.613082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.613082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.042553 (E_RNA)
where:
Base-Base interactions energy: -1126.241
where: short stacking energy: -483.123
Base-Backbone interact. energy: 1.309
local terms energy: -493.109854
where:
bonds (distance) C4'-P energy: -83.232
bonds (distance) P-C4' energy: -87.889
flat angles C4'-P-C4' energy: -103.096
flat angles P-C4'-P energy: -76.643
tors. eta vs tors. theta energy: -142.250
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1569.793053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.793053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.493351 (E_RNA)
where:
Base-Base interactions energy: -1088.211
where: short stacking energy: -464.411
Base-Backbone interact. energy: -0.504
local terms energy: -482.778929
where:
bonds (distance) C4'-P energy: -80.012
bonds (distance) P-C4' energy: -90.991
flat angles C4'-P-C4' energy: -104.119
flat angles P-C4'-P energy: -72.977
tors. eta vs tors. theta energy: -134.680
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1463.360575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.360575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.844376 (E_RNA)
where:
Base-Base interactions energy: -1037.224
where: short stacking energy: -451.885
Base-Backbone interact. energy: -0.609
local terms energy: -429.011337
where:
bonds (distance) C4'-P energy: -69.489
bonds (distance) P-C4' energy: -75.877
flat angles C4'-P-C4' energy: -102.455
flat angles P-C4'-P energy: -58.243
tors. eta vs tors. theta energy: -122.948
Dist. restrs. and SS energy: 3.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1437.964157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.792920 (E_RNA)
where:
Base-Base interactions energy: -1003.733
where: short stacking energy: -424.539
Base-Backbone interact. energy: 3.551
local terms energy: -438.611571
where:
bonds (distance) C4'-P energy: -80.024
bonds (distance) P-C4' energy: -71.358
flat angles C4'-P-C4' energy: -98.131
flat angles P-C4'-P energy: -67.076
tors. eta vs tors. theta energy: -122.022
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -1394.664385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.664385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.676801 (E_RNA)
where:
Base-Base interactions energy: -978.473
where: short stacking energy: -419.735
Base-Backbone interact. energy: -0.302
local terms energy: -416.901634
where:
bonds (distance) C4'-P energy: -78.712
bonds (distance) P-C4' energy: -57.597
flat angles C4'-P-C4' energy: -95.834
flat angles P-C4'-P energy: -59.359
tors. eta vs tors. theta energy: -125.400
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -1320.046843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.046843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.746204 (E_RNA)
where:
Base-Base interactions energy: -930.062
where: short stacking energy: -390.210
Base-Backbone interact. energy: 0.184
local terms energy: -391.867669
where:
bonds (distance) C4'-P energy: -74.916
bonds (distance) P-C4' energy: -66.484
flat angles C4'-P-C4' energy: -88.032
flat angles P-C4'-P energy: -62.671
tors. eta vs tors. theta energy: -99.764
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -1236.051075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.051075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.060144 (E_RNA)
where:
Base-Base interactions energy: -876.041
where: short stacking energy: -354.634
Base-Backbone interact. energy: -1.606
local terms energy: -365.412815
where:
bonds (distance) C4'-P energy: -74.255
bonds (distance) P-C4' energy: -72.942
flat angles C4'-P-C4' energy: -79.682
flat angles P-C4'-P energy: -54.094
tors. eta vs tors. theta energy: -84.440
Dist. restrs. and SS energy: 7.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -1201.395157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.395157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.870131 (E_RNA)
where:
Base-Base interactions energy: -828.070
where: short stacking energy: -352.117
Base-Backbone interact. energy: 0.693
local terms energy: -382.493979
where:
bonds (distance) C4'-P energy: -71.344
bonds (distance) P-C4' energy: -82.756
flat angles C4'-P-C4' energy: -81.705
flat angles P-C4'-P energy: -60.376
tors. eta vs tors. theta energy: -86.312
Dist. restrs. and SS energy: 8.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1682.535746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.535746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.414217 (E_RNA)
where:
Base-Base interactions energy: -1186.726
where: short stacking energy: -493.693
Base-Backbone interact. energy: -1.125
local terms energy: -495.562496
where:
bonds (distance) C4'-P energy: -92.636
bonds (distance) P-C4' energy: -100.030
flat angles C4'-P-C4' energy: -100.565
flat angles P-C4'-P energy: -60.410
tors. eta vs tors. theta energy: -141.922
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1683.621958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.934787 (E_RNA)
where:
Base-Base interactions energy: -1190.677
where: short stacking energy: -503.764
Base-Backbone interact. energy: -3.109
local terms energy: -492.148095
where:
bonds (distance) C4'-P energy: -83.453
bonds (distance) P-C4' energy: -83.534
flat angles C4'-P-C4' energy: -107.770
flat angles P-C4'-P energy: -69.863
tors. eta vs tors. theta energy: -147.528
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1605.752422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.752422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.862907 (E_RNA)
where:
Base-Base interactions energy: -1129.470
where: short stacking energy: -481.871
Base-Backbone interact. energy: -1.239
local terms energy: -477.154043
where:
bonds (distance) C4'-P energy: -85.245
bonds (distance) P-C4' energy: -87.192
flat angles C4'-P-C4' energy: -101.045
flat angles P-C4'-P energy: -56.166
tors. eta vs tors. theta energy: -147.507
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1550.684223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.684223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.031217 (E_RNA)
where:
Base-Base interactions energy: -1069.760
where: short stacking energy: -474.049
Base-Backbone interact. energy: -1.380
local terms energy: -481.891480
where:
bonds (distance) C4'-P energy: -83.883
bonds (distance) P-C4' energy: -98.330
flat angles C4'-P-C4' energy: -101.344
flat angles P-C4'-P energy: -57.148
tors. eta vs tors. theta energy: -141.186
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1496.283080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.283080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.887231 (E_RNA)
where:
Base-Base interactions energy: -1065.712
where: short stacking energy: -443.420
Base-Backbone interact. energy: -1.272
local terms energy: -431.903239
where:
bonds (distance) C4'-P energy: -70.552
bonds (distance) P-C4' energy: -85.715
flat angles C4'-P-C4' energy: -94.674
flat angles P-C4'-P energy: -46.524
tors. eta vs tors. theta energy: -134.438
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1413.812040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.812040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.830568 (E_RNA)
where:
Base-Base interactions energy: -976.561
where: short stacking energy: -411.321
Base-Backbone interact. energy: -1.508
local terms energy: -437.761129
where:
bonds (distance) C4'-P energy: -87.318
bonds (distance) P-C4' energy: -85.669
flat angles C4'-P-C4' energy: -96.225
flat angles P-C4'-P energy: -57.322
tors. eta vs tors. theta energy: -111.228
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -1373.765772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.765772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.208681 (E_RNA)
where:
Base-Base interactions energy: -959.071
where: short stacking energy: -410.361
Base-Backbone interact. energy: -1.773
local terms energy: -414.364488
where:
bonds (distance) C4'-P energy: -84.642
bonds (distance) P-C4' energy: -67.095
flat angles C4'-P-C4' energy: -89.081
flat angles P-C4'-P energy: -52.050
tors. eta vs tors. theta energy: -121.497
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -1326.320396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.320396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.999799 (E_RNA)
where:
Base-Base interactions energy: -932.714
where: short stacking energy: -387.134
Base-Backbone interact. energy: 0.344
local terms energy: -397.630200
where:
bonds (distance) C4'-P energy: -76.458
bonds (distance) P-C4' energy: -81.225
flat angles C4'-P-C4' energy: -87.658
flat angles P-C4'-P energy: -47.987
tors. eta vs tors. theta energy: -104.303
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -1253.919524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.919524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.753494 (E_RNA)
where:
Base-Base interactions energy: -901.771
where: short stacking energy: -362.109
Base-Backbone interact. energy: -1.894
local terms energy: -357.088523
where:
bonds (distance) C4'-P energy: -71.711
bonds (distance) P-C4' energy: -63.620
flat angles C4'-P-C4' energy: -66.516
flat angles P-C4'-P energy: -51.840
tors. eta vs tors. theta energy: -103.401
Dist. restrs. and SS energy: 6.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -1178.320004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.320004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.692425 (E_RNA)
where:
Base-Base interactions energy: -840.298
where: short stacking energy: -352.135
Base-Backbone interact. energy: -2.058
local terms energy: -342.336845
where:
bonds (distance) C4'-P energy: -62.367
bonds (distance) P-C4' energy: -75.101
flat angles C4'-P-C4' energy: -70.188
flat angles P-C4'-P energy: -54.742
tors. eta vs tors. theta energy: -79.939
Dist. restrs. and SS energy: 6.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1680.731425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.731425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.060817 (E_RNA)
where:
Base-Base interactions energy: -1179.533
where: short stacking energy: -508.471
Base-Backbone interact. energy: -1.663
local terms energy: -500.864866
where:
bonds (distance) C4'-P energy: -89.235
bonds (distance) P-C4' energy: -95.145
flat angles C4'-P-C4' energy: -108.579
flat angles P-C4'-P energy: -67.508
tors. eta vs tors. theta energy: -140.398
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1667.767552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.767552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.433840 (E_RNA)
where:
Base-Base interactions energy: -1187.287
where: short stacking energy: -495.829
Base-Backbone interact. energy: -0.970
local terms energy: -481.177213
where:
bonds (distance) C4'-P energy: -83.072
bonds (distance) P-C4' energy: -91.791
flat angles C4'-P-C4' energy: -96.334
flat angles P-C4'-P energy: -69.326
tors. eta vs tors. theta energy: -140.655
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1631.484100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.484100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.939300 (E_RNA)
where:
Base-Base interactions energy: -1137.969
where: short stacking energy: -472.832
Base-Backbone interact. energy: 0.675
local terms energy: -496.645302
where:
bonds (distance) C4'-P energy: -85.960
bonds (distance) P-C4' energy: -93.302
flat angles C4'-P-C4' energy: -104.757
flat angles P-C4'-P energy: -68.556
tors. eta vs tors. theta energy: -144.069
Dist. restrs. and SS energy: 2.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1525.685822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.685822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.985025 (E_RNA)
where:
Base-Base interactions energy: -1076.780
where: short stacking energy: -454.316
Base-Backbone interact. energy: 1.371
local terms energy: -451.575811
where:
bonds (distance) C4'-P energy: -86.327
bonds (distance) P-C4' energy: -84.697
flat angles C4'-P-C4' energy: -97.416
flat angles P-C4'-P energy: -58.381
tors. eta vs tors. theta energy: -124.754
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1539.862480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.862480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.535983 (E_RNA)
where:
Base-Base interactions energy: -1079.536
where: short stacking energy: -475.708
Base-Backbone interact. energy: -1.646
local terms energy: -461.353854
where:
bonds (distance) C4'-P energy: -75.847
bonds (distance) P-C4' energy: -79.189
flat angles C4'-P-C4' energy: -102.390
flat angles P-C4'-P energy: -66.391
tors. eta vs tors. theta energy: -137.538
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1419.820673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.820673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.000977 (E_RNA)
where:
Base-Base interactions energy: -985.207
where: short stacking energy: -420.607
Base-Backbone interact. energy: -2.048
local terms energy: -433.745352
where:
bonds (distance) C4'-P energy: -77.033
bonds (distance) P-C4' energy: -86.320
flat angles C4'-P-C4' energy: -96.924
flat angles P-C4'-P energy: -62.810
tors. eta vs tors. theta energy: -110.659
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -1368.779576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.779576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.445221 (E_RNA)
where:
Base-Base interactions energy: -953.425
where: short stacking energy: -411.610
Base-Backbone interact. energy: 0.056
local terms energy: -417.075686
where:
bonds (distance) C4'-P energy: -76.973
bonds (distance) P-C4' energy: -73.127
flat angles C4'-P-C4' energy: -93.222
flat angles P-C4'-P energy: -66.295
tors. eta vs tors. theta energy: -107.459
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -1313.335541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.335541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.409711 (E_RNA)
where:
Base-Base interactions energy: -898.334
where: short stacking energy: -374.792
Base-Backbone interact. energy: -1.566
local terms energy: -414.509171
where:
bonds (distance) C4'-P energy: -77.279
bonds (distance) P-C4' energy: -79.320
flat angles C4'-P-C4' energy: -94.411
flat angles P-C4'-P energy: -68.064
tors. eta vs tors. theta energy: -95.436
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -1263.479660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.479660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.704366 (E_RNA)
where:
Base-Base interactions energy: -894.398
where: short stacking energy: -362.613
Base-Backbone interact. energy: -2.068
local terms energy: -370.238032
where:
bonds (distance) C4'-P energy: -72.246
bonds (distance) P-C4' energy: -63.989
flat angles C4'-P-C4' energy: -97.973
flat angles P-C4'-P energy: -48.370
tors. eta vs tors. theta energy: -87.660
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -1179.152607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.152607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.720310 (E_RNA)
where:
Base-Base interactions energy: -831.334
where: short stacking energy: -347.595
Base-Backbone interact. energy: 0.498
local terms energy: -358.885015
where:
bonds (distance) C4'-P energy: -74.988
bonds (distance) P-C4' energy: -82.490
flat angles C4'-P-C4' energy: -70.530
flat angles P-C4'-P energy: -45.745
tors. eta vs tors. theta energy: -85.131
Dist. restrs. and SS energy: 10.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1682.971666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.971666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.147420 (E_RNA)
where:
Base-Base interactions energy: -1187.246
where: short stacking energy: -498.946
Base-Backbone interact. energy: -2.930
local terms energy: -493.971340
where:
bonds (distance) C4'-P energy: -89.352
bonds (distance) P-C4' energy: -81.109
flat angles C4'-P-C4' energy: -102.461
flat angles P-C4'-P energy: -79.457
tors. eta vs tors. theta energy: -141.592
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1697.472291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.472291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.051262 (E_RNA)
where:
Base-Base interactions energy: -1179.257
where: short stacking energy: -495.698
Base-Backbone interact. energy: -2.041
local terms energy: -518.752987
where:
bonds (distance) C4'-P energy: -94.753
bonds (distance) P-C4' energy: -92.349
flat angles C4'-P-C4' energy: -112.730
flat angles P-C4'-P energy: -73.422
tors. eta vs tors. theta energy: -145.499
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1576.335146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.335146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.114456 (E_RNA)
where:
Base-Base interactions energy: -1087.657
where: short stacking energy: -454.409
Base-Backbone interact. energy: -2.959
local terms energy: -487.498128
where:
bonds (distance) C4'-P energy: -88.103
bonds (distance) P-C4' energy: -93.358
flat angles C4'-P-C4' energy: -98.785
flat angles P-C4'-P energy: -76.565
tors. eta vs tors. theta energy: -130.687
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1552.656167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.656167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.744528 (E_RNA)
where:
Base-Base interactions energy: -1086.413
where: short stacking energy: -465.092
Base-Backbone interact. energy: -1.416
local terms energy: -466.916226
where:
bonds (distance) C4'-P energy: -77.898
bonds (distance) P-C4' energy: -88.311
flat angles C4'-P-C4' energy: -102.979
flat angles P-C4'-P energy: -62.241
tors. eta vs tors. theta energy: -135.488
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1509.591547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.591547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.617760 (E_RNA)
where:
Base-Base interactions energy: -1058.292
where: short stacking energy: -464.166
Base-Backbone interact. energy: 0.608
local terms energy: -452.933404
where:
bonds (distance) C4'-P energy: -81.151
bonds (distance) P-C4' energy: -70.357
flat angles C4'-P-C4' energy: -104.999
flat angles P-C4'-P energy: -66.045
tors. eta vs tors. theta energy: -130.381
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -1416.348256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.348256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.978013 (E_RNA)
where:
Base-Base interactions energy: -1004.571
where: short stacking energy: -428.686
Base-Backbone interact. energy: 1.815
local terms energy: -415.222678
where:
bonds (distance) C4'-P energy: -74.117
bonds (distance) P-C4' energy: -84.300
flat angles C4'-P-C4' energy: -92.799
flat angles P-C4'-P energy: -49.196
tors. eta vs tors. theta energy: -114.810
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -1369.017178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.467151 (E_RNA)
where:
Base-Base interactions energy: -968.524
where: short stacking energy: -400.454
Base-Backbone interact. energy: -5.651
local terms energy: -396.292069
where:
bonds (distance) C4'-P energy: -76.316
bonds (distance) P-C4' energy: -75.868
flat angles C4'-P-C4' energy: -80.086
flat angles P-C4'-P energy: -66.546
tors. eta vs tors. theta energy: -97.477
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -1305.670263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.670263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.879632 (E_RNA)
where:
Base-Base interactions energy: -904.147
where: short stacking energy: -399.701
Base-Backbone interact. energy: -0.696
local terms energy: -405.036714
where:
bonds (distance) C4'-P energy: -76.472
bonds (distance) P-C4' energy: -88.201
flat angles C4'-P-C4' energy: -79.337
flat angles P-C4'-P energy: -65.747
tors. eta vs tors. theta energy: -95.279
Dist. restrs. and SS energy: 4.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -1258.359701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.359701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.947106 (E_RNA)
where:
Base-Base interactions energy: -889.106
where: short stacking energy: -359.375
Base-Backbone interact. energy: 2.839
local terms energy: -375.680247
where:
bonds (distance) C4'-P energy: -81.873
bonds (distance) P-C4' energy: -69.939
flat angles C4'-P-C4' energy: -65.884
flat angles P-C4'-P energy: -55.636
tors. eta vs tors. theta energy: -102.348
Dist. restrs. and SS energy: 3.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -1116.420109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.420109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.980602 (E_RNA)
where:
Base-Base interactions energy: -782.740
where: short stacking energy: -322.281
Base-Backbone interact. energy: -3.023
local terms energy: -344.217601
where:
bonds (distance) C4'-P energy: -61.714
bonds (distance) P-C4' energy: -84.775
flat angles C4'-P-C4' energy: -73.367
flat angles P-C4'-P energy: -52.484
tors. eta vs tors. theta energy: -71.877
Dist. restrs. and SS energy: 13.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1686.754377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.754377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.781231 (E_RNA)
where:
Base-Base interactions energy: -1198.142
where: short stacking energy: -488.558
Base-Backbone interact. energy: -2.629
local terms energy: -488.009909
where:
bonds (distance) C4'-P energy: -92.999
bonds (distance) P-C4' energy: -91.737
flat angles C4'-P-C4' energy: -96.352
flat angles P-C4'-P energy: -72.352
tors. eta vs tors. theta energy: -134.569
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1665.800524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.800524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.272539 (E_RNA)
where:
Base-Base interactions energy: -1180.378
where: short stacking energy: -505.404
Base-Backbone interact. energy: -2.368
local terms energy: -485.526428
where:
bonds (distance) C4'-P energy: -79.459
bonds (distance) P-C4' energy: -93.885
flat angles C4'-P-C4' energy: -102.721
flat angles P-C4'-P energy: -67.270
tors. eta vs tors. theta energy: -142.191
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1564.711292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.711292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.647438 (E_RNA)
where:
Base-Base interactions energy: -1117.397
where: short stacking energy: -454.833
Base-Backbone interact. energy: -0.312
local terms energy: -448.938274
where:
bonds (distance) C4'-P energy: -85.683
bonds (distance) P-C4' energy: -79.356
flat angles C4'-P-C4' energy: -87.754
flat angles P-C4'-P energy: -61.341
tors. eta vs tors. theta energy: -134.806
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1549.545152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.545152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.306875 (E_RNA)
where:
Base-Base interactions energy: -1101.345
where: short stacking energy: -469.011
Base-Backbone interact. energy: -1.031
local terms energy: -448.931341
where:
bonds (distance) C4'-P energy: -76.117
bonds (distance) P-C4' energy: -95.016
flat angles C4'-P-C4' energy: -95.871
flat angles P-C4'-P energy: -51.302
tors. eta vs tors. theta energy: -130.626
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1474.913001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.913001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.249393 (E_RNA)
where:
Base-Base interactions energy: -1031.096
where: short stacking energy: -430.939
Base-Backbone interact. energy: -2.433
local terms energy: -442.720974
where:
bonds (distance) C4'-P energy: -79.255
bonds (distance) P-C4' energy: -81.627
flat angles C4'-P-C4' energy: -92.789
flat angles P-C4'-P energy: -62.302
tors. eta vs tors. theta energy: -126.748
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -1397.720783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.720783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.818249 (E_RNA)
where:
Base-Base interactions energy: -1007.490
where: short stacking energy: -422.888
Base-Backbone interact. energy: 2.418
local terms energy: -394.746804
where:
bonds (distance) C4'-P energy: -67.118
bonds (distance) P-C4' energy: -80.544
flat angles C4'-P-C4' energy: -69.237
flat angles P-C4'-P energy: -68.797
tors. eta vs tors. theta energy: -109.052
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1371.837762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.837762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.103324 (E_RNA)
where:
Base-Base interactions energy: -968.131
where: short stacking energy: -396.759
Base-Backbone interact. energy: -0.153
local terms energy: -404.819877
where:
bonds (distance) C4'-P energy: -79.284
bonds (distance) P-C4' energy: -65.761
flat angles C4'-P-C4' energy: -99.734
flat angles P-C4'-P energy: -52.336
tors. eta vs tors. theta energy: -107.705
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -1322.247148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.247148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.375530 (E_RNA)
where:
Base-Base interactions energy: -912.976
where: short stacking energy: -364.524
Base-Backbone interact. energy: -0.998
local terms energy: -410.401450
where:
bonds (distance) C4'-P energy: -83.801
bonds (distance) P-C4' energy: -86.111
flat angles C4'-P-C4' energy: -79.940
flat angles P-C4'-P energy: -60.175
tors. eta vs tors. theta energy: -100.375
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -1252.998774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.998774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.661894 (E_RNA)
where:
Base-Base interactions energy: -881.257
where: short stacking energy: -368.074
Base-Backbone interact. energy: -0.867
local terms energy: -375.538743
where:
bonds (distance) C4'-P energy: -71.888
bonds (distance) P-C4' energy: -81.164
flat angles C4'-P-C4' energy: -78.170
flat angles P-C4'-P energy: -46.399
tors. eta vs tors. theta energy: -97.918
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -1203.549504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.549504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.363565 (E_RNA)
where:
Base-Base interactions energy: -852.471
where: short stacking energy: -378.926
Base-Backbone interact. energy: -2.674
local terms energy: -357.218291
where:
bonds (distance) C4'-P energy: -62.373
bonds (distance) P-C4' energy: -63.925
flat angles C4'-P-C4' energy: -79.418
flat angles P-C4'-P energy: -58.452
tors. eta vs tors. theta energy: -93.050
Dist. restrs. and SS energy: 8.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1699.733643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.733643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.037977 (E_RNA)
where:
Base-Base interactions energy: -1191.354
where: short stacking energy: -510.079
Base-Backbone interact. energy: -1.027
local terms energy: -509.656731
where:
bonds (distance) C4'-P energy: -89.423
bonds (distance) P-C4' energy: -97.626
flat angles C4'-P-C4' energy: -112.334
flat angles P-C4'-P energy: -67.387
tors. eta vs tors. theta energy: -142.887
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1658.078604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.078604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.810373 (E_RNA)
where:
Base-Base interactions energy: -1161.416
where: short stacking energy: -494.611
Base-Backbone interact. energy: -0.578
local terms energy: -497.816291
where:
bonds (distance) C4'-P energy: -90.729
bonds (distance) P-C4' energy: -91.580
flat angles C4'-P-C4' energy: -112.794
flat angles P-C4'-P energy: -62.517
tors. eta vs tors. theta energy: -140.196
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1584.881856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.881856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.996346 (E_RNA)
where:
Base-Base interactions energy: -1117.936
where: short stacking energy: -473.589
Base-Backbone interact. energy: 3.178
local terms energy: -472.237897
where:
bonds (distance) C4'-P energy: -82.209
bonds (distance) P-C4' energy: -91.079
flat angles C4'-P-C4' energy: -98.921
flat angles P-C4'-P energy: -58.773
tors. eta vs tors. theta energy: -141.255
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1546.356138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.356138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.317716 (E_RNA)
where:
Base-Base interactions energy: -1073.595
where: short stacking energy: -456.249
Base-Backbone interact. energy: -0.639
local terms energy: -474.083579
where:
bonds (distance) C4'-P energy: -92.841
bonds (distance) P-C4' energy: -84.501
flat angles C4'-P-C4' energy: -102.210
flat angles P-C4'-P energy: -61.540
tors. eta vs tors. theta energy: -132.991
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1461.654888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.178690 (E_RNA)
where:
Base-Base interactions energy: -1032.798
where: short stacking energy: -439.515
Base-Backbone interact. energy: -1.227
local terms energy: -430.153590
where:
bonds (distance) C4'-P energy: -83.063
bonds (distance) P-C4' energy: -78.281
flat angles C4'-P-C4' energy: -103.356
flat angles P-C4'-P energy: -56.514
tors. eta vs tors. theta energy: -108.939
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1446.288011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.288011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.087481 (E_RNA)
where:
Base-Base interactions energy: -998.386
where: short stacking energy: -446.526
Base-Backbone interact. energy: 1.205
local terms energy: -450.906359
where:
bonds (distance) C4'-P energy: -77.775
bonds (distance) P-C4' energy: -82.006
flat angles C4'-P-C4' energy: -101.653
flat angles P-C4'-P energy: -67.282
tors. eta vs tors. theta energy: -122.190
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1366.875408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.875408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.070445 (E_RNA)
where:
Base-Base interactions energy: -950.324
where: short stacking energy: -392.326
Base-Backbone interact. energy: -1.261
local terms energy: -417.485268
where:
bonds (distance) C4'-P energy: -66.751
bonds (distance) P-C4' energy: -81.617
flat angles C4'-P-C4' energy: -86.041
flat angles P-C4'-P energy: -59.400
tors. eta vs tors. theta energy: -123.676
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -1295.953792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.953792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.507569 (E_RNA)
where:
Base-Base interactions energy: -916.931
where: short stacking energy: -380.716
Base-Backbone interact. energy: -1.199
local terms energy: -380.377195
where:
bonds (distance) C4'-P energy: -58.237
bonds (distance) P-C4' energy: -72.443
flat angles C4'-P-C4' energy: -93.270
flat angles P-C4'-P energy: -61.129
tors. eta vs tors. theta energy: -95.297
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -1206.947479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.947479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.024663 (E_RNA)
where:
Base-Base interactions energy: -853.148
where: short stacking energy: -359.853
Base-Backbone interact. energy: 1.130
local terms energy: -360.006743
where:
bonds (distance) C4'-P energy: -61.050
bonds (distance) P-C4' energy: -69.046
flat angles C4'-P-C4' energy: -88.184
flat angles P-C4'-P energy: -54.186
tors. eta vs tors. theta energy: -87.541
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -1262.171517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.171517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.119279 (E_RNA)
where:
Base-Base interactions energy: -881.327
where: short stacking energy: -382.547
Base-Backbone interact. energy: -2.429
local terms energy: -383.363491
where:
bonds (distance) C4'-P energy: -74.152
bonds (distance) P-C4' energy: -64.746
flat angles C4'-P-C4' energy: -94.001
flat angles P-C4'-P energy: -48.652
tors. eta vs tors. theta energy: -101.813
Dist. restrs. and SS energy: 4.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1709.829013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.829013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.195517 (E_RNA)
where:
Base-Base interactions energy: -1207.441
where: short stacking energy: -512.223
Base-Backbone interact. energy: -2.100
local terms energy: -502.654077
where:
bonds (distance) C4'-P energy: -88.282
bonds (distance) P-C4' energy: -92.580
flat angles C4'-P-C4' energy: -101.053
flat angles P-C4'-P energy: -65.932
tors. eta vs tors. theta energy: -154.807
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1660.478800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.896790 (E_RNA)
where:
Base-Base interactions energy: -1167.535
where: short stacking energy: -477.272
Base-Backbone interact. energy: -1.380
local terms energy: -492.981153
where:
bonds (distance) C4'-P energy: -82.827
bonds (distance) P-C4' energy: -98.623
flat angles C4'-P-C4' energy: -105.502
flat angles P-C4'-P energy: -64.734
tors. eta vs tors. theta energy: -141.295
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1601.252311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.252311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.093924 (E_RNA)
where:
Base-Base interactions energy: -1101.143
where: short stacking energy: -498.035
Base-Backbone interact. energy: -0.434
local terms energy: -500.517451
where:
bonds (distance) C4'-P energy: -84.752
bonds (distance) P-C4' energy: -90.230
flat angles C4'-P-C4' energy: -107.311
flat angles P-C4'-P energy: -71.137
tors. eta vs tors. theta energy: -147.088
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1524.941567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.941567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1527.388081 (E_RNA)
where:
Base-Base interactions energy: -1048.773
where: short stacking energy: -455.953
Base-Backbone interact. energy: -0.625
local terms energy: -477.990042
where:
bonds (distance) C4'-P energy: -82.808
bonds (distance) P-C4' energy: -95.616
flat angles C4'-P-C4' energy: -102.158
flat angles P-C4'-P energy: -72.487
tors. eta vs tors. theta energy: -124.920
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1457.223273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.223273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.100709 (E_RNA)
where:
Base-Base interactions energy: -987.133
where: short stacking energy: -413.904
Base-Backbone interact. energy: -1.369
local terms energy: -472.598418
where:
bonds (distance) C4'-P energy: -90.499
bonds (distance) P-C4' energy: -92.596
flat angles C4'-P-C4' energy: -93.844
flat angles P-C4'-P energy: -76.415
tors. eta vs tors. theta energy: -119.245
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1422.879026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.879026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.374610 (E_RNA)
where:
Base-Base interactions energy: -982.234
where: short stacking energy: -408.144
Base-Backbone interact. energy: -0.542
local terms energy: -442.599177
where:
bonds (distance) C4'-P energy: -86.092
bonds (distance) P-C4' energy: -85.698
flat angles C4'-P-C4' energy: -98.452
flat angles P-C4'-P energy: -56.667
tors. eta vs tors. theta energy: -115.690
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -1363.625380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.625380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.790833 (E_RNA)
where:
Base-Base interactions energy: -946.681
where: short stacking energy: -384.245
Base-Backbone interact. energy: -1.323
local terms energy: -417.786774
where:
bonds (distance) C4'-P energy: -77.832
bonds (distance) P-C4' energy: -85.066
flat angles C4'-P-C4' energy: -84.917
flat angles P-C4'-P energy: -60.585
tors. eta vs tors. theta energy: -109.387
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -1323.206712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.206712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.986203 (E_RNA)
where:
Base-Base interactions energy: -943.126
where: short stacking energy: -385.642
Base-Backbone interact. energy: -0.193
local terms energy: -380.667779
where:
bonds (distance) C4'-P energy: -62.696
bonds (distance) P-C4' energy: -69.826
flat angles C4'-P-C4' energy: -86.309
flat angles P-C4'-P energy: -52.637
tors. eta vs tors. theta energy: -109.199
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -1302.385473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.385473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.573624 (E_RNA)
where:
Base-Base interactions energy: -903.898
where: short stacking energy: -389.067
Base-Backbone interact. energy: 1.684
local terms energy: -404.359917
where:
bonds (distance) C4'-P energy: -74.728
bonds (distance) P-C4' energy: -97.773
flat angles C4'-P-C4' energy: -67.573
flat angles P-C4'-P energy: -60.522
tors. eta vs tors. theta energy: -103.763
Dist. restrs. and SS energy: 4.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -1221.318439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.318439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.674070 (E_RNA)
where:
Base-Base interactions energy: -867.372
where: short stacking energy: -352.698
Base-Backbone interact. energy: -0.236
local terms energy: -357.066265
where:
bonds (distance) C4'-P energy: -59.283
bonds (distance) P-C4' energy: -68.021
flat angles C4'-P-C4' energy: -81.165
flat angles P-C4'-P energy: -56.843
tors. eta vs tors. theta energy: -91.754
Dist. restrs. and SS energy: 3.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1705.852477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.852477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.464198 (E_RNA)
where:
Base-Base interactions energy: -1198.779
where: short stacking energy: -511.685
Base-Backbone interact. energy: -0.605
local terms energy: -508.080380
where:
bonds (distance) C4'-P energy: -86.875
bonds (distance) P-C4' energy: -103.956
flat angles C4'-P-C4' energy: -102.795
flat angles P-C4'-P energy: -68.471
tors. eta vs tors. theta energy: -145.983
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1658.369780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.369780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.054389 (E_RNA)
where:
Base-Base interactions energy: -1184.391
where: short stacking energy: -499.332
Base-Backbone interact. energy: -2.217
local terms energy: -473.445876
where:
bonds (distance) C4'-P energy: -91.355
bonds (distance) P-C4' energy: -84.092
flat angles C4'-P-C4' energy: -97.080
flat angles P-C4'-P energy: -61.007
tors. eta vs tors. theta energy: -139.913
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1611.933795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.933795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.376462 (E_RNA)
where:
Base-Base interactions energy: -1130.391
where: short stacking energy: -495.644
Base-Backbone interact. energy: 1.563
local terms energy: -484.548477
where:
bonds (distance) C4'-P energy: -78.763
bonds (distance) P-C4' energy: -93.250
flat angles C4'-P-C4' energy: -101.833
flat angles P-C4'-P energy: -69.981
tors. eta vs tors. theta energy: -140.722
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1488.844093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1488.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.674334 (E_RNA)
where:
Base-Base interactions energy: -1044.911
where: short stacking energy: -450.286
Base-Backbone interact. energy: -2.118
local terms energy: -442.645407
where:
bonds (distance) C4'-P energy: -80.457
bonds (distance) P-C4' energy: -83.537
flat angles C4'-P-C4' energy: -96.473
flat angles P-C4'-P energy: -59.158
tors. eta vs tors. theta energy: -123.020
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1444.378257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.378257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.994829 (E_RNA)
where:
Base-Base interactions energy: -1016.152
where: short stacking energy: -420.325
Base-Backbone interact. energy: 0.336
local terms energy: -431.179485
where:
bonds (distance) C4'-P energy: -83.617
bonds (distance) P-C4' energy: -79.473
flat angles C4'-P-C4' energy: -92.698
flat angles P-C4'-P energy: -67.747
tors. eta vs tors. theta energy: -107.644
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1413.021787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.021787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.820602 (E_RNA)
where:
Base-Base interactions energy: -999.165
where: short stacking energy: -431.650
Base-Backbone interact. energy: 2.090
local terms energy: -417.746000
where:
bonds (distance) C4'-P energy: -67.953
bonds (distance) P-C4' energy: -76.358
flat angles C4'-P-C4' energy: -96.497
flat angles P-C4'-P energy: -55.573
tors. eta vs tors. theta energy: -121.365
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -1361.667655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.667655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.107141 (E_RNA)
where:
Base-Base interactions energy: -958.388
where: short stacking energy: -405.729
Base-Backbone interact. energy: -1.359
local terms energy: -404.360373
where:
bonds (distance) C4'-P energy: -67.661
bonds (distance) P-C4' energy: -80.231
flat angles C4'-P-C4' energy: -96.672
flat angles P-C4'-P energy: -61.299
tors. eta vs tors. theta energy: -98.497
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -1291.486744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.486744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.906384 (E_RNA)
where:
Base-Base interactions energy: -915.299
where: short stacking energy: -390.571
Base-Backbone interact. energy: -0.408
local terms energy: -379.198894
where:
bonds (distance) C4'-P energy: -56.324
bonds (distance) P-C4' energy: -88.572
flat angles C4'-P-C4' energy: -80.129
flat angles P-C4'-P energy: -50.916
tors. eta vs tors. theta energy: -103.258
Dist. restrs. and SS energy: 3.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -1306.201622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.201622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.237138 (E_RNA)
where:
Base-Base interactions energy: -939.002
where: short stacking energy: -383.694
Base-Backbone interact. energy: -1.598
local terms energy: -367.637010
where:
bonds (distance) C4'-P energy: -58.197
bonds (distance) P-C4' energy: -60.008
flat angles C4'-P-C4' energy: -87.352
flat angles P-C4'-P energy: -50.614
tors. eta vs tors. theta energy: -111.465
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -1235.595284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.595284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.281861 (E_RNA)
where:
Base-Base interactions energy: -892.913
where: short stacking energy: -367.326
Base-Backbone interact. energy: 3.040
local terms energy: -350.409460
where:
bonds (distance) C4'-P energy: -63.782
bonds (distance) P-C4' energy: -61.863
flat angles C4'-P-C4' energy: -77.354
flat angles P-C4'-P energy: -56.747
tors. eta vs tors. theta energy: -90.664
Dist. restrs. and SS energy: 4.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1699.899615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.899615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.580587 (E_RNA)
where:
Base-Base interactions energy: -1192.025
where: short stacking energy: -501.079
Base-Backbone interact. energy: -3.406
local terms energy: -506.149934
where:
bonds (distance) C4'-P energy: -87.555
bonds (distance) P-C4' energy: -95.745
flat angles C4'-P-C4' energy: -104.309
flat angles P-C4'-P energy: -78.875
tors. eta vs tors. theta energy: -139.667
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1676.744514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.620496 (E_RNA)
where:
Base-Base interactions energy: -1192.771
where: short stacking energy: -473.478
Base-Backbone interact. energy: -0.930
local terms energy: -484.918920
where:
bonds (distance) C4'-P energy: -93.394
bonds (distance) P-C4' energy: -79.739
flat angles C4'-P-C4' energy: -104.688
flat angles P-C4'-P energy: -63.964
tors. eta vs tors. theta energy: -143.133
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1620.486727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.486727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.815071 (E_RNA)
where:
Base-Base interactions energy: -1137.603
where: short stacking energy: -494.294
Base-Backbone interact. energy: 1.213
local terms energy: -485.425306
where:
bonds (distance) C4'-P energy: -85.623
bonds (distance) P-C4' energy: -83.627
flat angles C4'-P-C4' energy: -100.476
flat angles P-C4'-P energy: -63.052
tors. eta vs tors. theta energy: -152.649
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1502.710869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.710869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.628638 (E_RNA)
where:
Base-Base interactions energy: -1043.828
where: short stacking energy: -435.362
Base-Backbone interact. energy: -0.864
local terms energy: -459.936496
where:
bonds (distance) C4'-P energy: -80.330
bonds (distance) P-C4' energy: -91.960
flat angles C4'-P-C4' energy: -96.019
flat angles P-C4'-P energy: -58.691
tors. eta vs tors. theta energy: -132.936
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -1446.127847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.127847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.637996 (E_RNA)
where:
Base-Base interactions energy: -1008.711
where: short stacking energy: -432.516
Base-Backbone interact. energy: -1.349
local terms energy: -437.578769
where:
bonds (distance) C4'-P energy: -80.324
bonds (distance) P-C4' energy: -84.205
flat angles C4'-P-C4' energy: -97.792
flat angles P-C4'-P energy: -53.345
tors. eta vs tors. theta energy: -121.912
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1409.538139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.538139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.477614 (E_RNA)
where:
Base-Base interactions energy: -989.719
where: short stacking energy: -409.976
Base-Backbone interact. energy: -2.394
local terms energy: -418.364088
where:
bonds (distance) C4'-P energy: -71.026
bonds (distance) P-C4' energy: -76.672
flat angles C4'-P-C4' energy: -93.791
flat angles P-C4'-P energy: -63.053
tors. eta vs tors. theta energy: -113.822
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -1356.757761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.353656 (E_RNA)
where:
Base-Base interactions energy: -955.106
where: short stacking energy: -399.609
Base-Backbone interact. energy: -1.380
local terms energy: -402.868585
where:
bonds (distance) C4'-P energy: -85.284
bonds (distance) P-C4' energy: -72.190
flat angles C4'-P-C4' energy: -68.999
flat angles P-C4'-P energy: -59.648
tors. eta vs tors. theta energy: -116.748
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -1311.302730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.302730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.096609 (E_RNA)
where:
Base-Base interactions energy: -913.170
where: short stacking energy: -372.950
Base-Backbone interact. energy: -0.264
local terms energy: -399.662173
where:
bonds (distance) C4'-P energy: -73.083
bonds (distance) P-C4' energy: -84.516
flat angles C4'-P-C4' energy: -79.211
flat angles P-C4'-P energy: -55.058
tors. eta vs tors. theta energy: -107.794
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -1258.668554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.668554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.140553 (E_RNA)
where:
Base-Base interactions energy: -898.731
where: short stacking energy: -367.243
Base-Backbone interact. energy: -0.198
local terms energy: -362.211175
where:
bonds (distance) C4'-P energy: -62.517
bonds (distance) P-C4' energy: -67.170
flat angles C4'-P-C4' energy: -81.243
flat angles P-C4'-P energy: -58.128
tors. eta vs tors. theta energy: -93.153
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -1193.578889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.578889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.835941 (E_RNA)
where:
Base-Base interactions energy: -850.620
where: short stacking energy: -346.844
Base-Backbone interact. energy: -1.896
local terms energy: -345.319169
where:
bonds (distance) C4'-P energy: -61.761
bonds (distance) P-C4' energy: -70.311
flat angles C4'-P-C4' energy: -81.612
flat angles P-C4'-P energy: -42.996
tors. eta vs tors. theta energy: -88.640
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1705.745218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.745218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.576637 (E_RNA)
where:
Base-Base interactions energy: -1201.965
where: short stacking energy: -518.401
Base-Backbone interact. energy: -1.357
local terms energy: -503.255101
where:
bonds (distance) C4'-P energy: -92.488
bonds (distance) P-C4' energy: -90.119
flat angles C4'-P-C4' energy: -113.625
flat angles P-C4'-P energy: -63.980
tors. eta vs tors. theta energy: -143.042
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1669.557802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.557802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.088831 (E_RNA)
where:
Base-Base interactions energy: -1176.571
where: short stacking energy: -505.392
Base-Backbone interact. energy: -1.418
local terms energy: -494.099805
where:
bonds (distance) C4'-P energy: -86.846
bonds (distance) P-C4' energy: -87.048
flat angles C4'-P-C4' energy: -102.480
flat angles P-C4'-P energy: -70.032
tors. eta vs tors. theta energy: -147.694
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1629.046659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.046659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.646531 (E_RNA)
where:
Base-Base interactions energy: -1156.019
where: short stacking energy: -492.688
Base-Backbone interact. energy: -1.439
local terms energy: -473.188253
where:
bonds (distance) C4'-P energy: -81.374
bonds (distance) P-C4' energy: -84.934
flat angles C4'-P-C4' energy: -100.438
flat angles P-C4'-P energy: -56.648
tors. eta vs tors. theta energy: -149.795
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1520.876758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.876758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.052859 (E_RNA)
where:
Base-Base interactions energy: -1047.419
where: short stacking energy: -437.912
Base-Backbone interact. energy: -2.424
local terms energy: -472.209209
where:
bonds (distance) C4'-P energy: -89.478
bonds (distance) P-C4' energy: -92.139
flat angles C4'-P-C4' energy: -96.908
flat angles P-C4'-P energy: -64.079
tors. eta vs tors. theta energy: -129.606
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1463.764554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.764554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.628989 (E_RNA)
where:
Base-Base interactions energy: -1001.641
where: short stacking energy: -431.926
Base-Backbone interact. energy: -3.258
local terms energy: -461.730667
where:
bonds (distance) C4'-P energy: -82.535
bonds (distance) P-C4' energy: -79.459
flat angles C4'-P-C4' energy: -108.812
flat angles P-C4'-P energy: -69.333
tors. eta vs tors. theta energy: -121.591
Dist. restrs. and SS energy: 2.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -1411.914540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.914540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.160250 (E_RNA)
where:
Base-Base interactions energy: -987.410
where: short stacking energy: -419.129
Base-Backbone interact. energy: -2.300
local terms energy: -425.449916
where:
bonds (distance) C4'-P energy: -73.248
bonds (distance) P-C4' energy: -82.442
flat angles C4'-P-C4' energy: -97.790
flat angles P-C4'-P energy: -56.432
tors. eta vs tors. theta energy: -115.537
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -1391.757780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.757780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.343173 (E_RNA)
where:
Base-Base interactions energy: -952.355
where: short stacking energy: -420.964
Base-Backbone interact. energy: 2.624
local terms energy: -445.611845
where:
bonds (distance) C4'-P energy: -81.340
bonds (distance) P-C4' energy: -96.648
flat angles C4'-P-C4' energy: -89.344
flat angles P-C4'-P energy: -68.809
tors. eta vs tors. theta energy: -109.470
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -1303.829055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.829055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.125345 (E_RNA)
where:
Base-Base interactions energy: -916.267
where: short stacking energy: -370.199
Base-Backbone interact. energy: -4.623
local terms energy: -387.234821
where:
bonds (distance) C4'-P energy: -66.325
bonds (distance) P-C4' energy: -71.649
flat angles C4'-P-C4' energy: -90.035
flat angles P-C4'-P energy: -59.972
tors. eta vs tors. theta energy: -99.253
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -1263.400877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.400877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.822991 (E_RNA)
where:
Base-Base interactions energy: -896.930
where: short stacking energy: -386.024
Base-Backbone interact. energy: 0.199
local terms energy: -368.091658
where:
bonds (distance) C4'-P energy: -46.516
bonds (distance) P-C4' energy: -81.955
flat angles C4'-P-C4' energy: -93.591
flat angles P-C4'-P energy: -50.629
tors. eta vs tors. theta energy: -95.401
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -1241.524678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.524678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.745015 (E_RNA)
where:
Base-Base interactions energy: -860.123
where: short stacking energy: -358.501
Base-Backbone interact. energy: -0.385
local terms energy: -385.236392
where:
bonds (distance) C4'-P energy: -72.773
bonds (distance) P-C4' energy: -79.423
flat angles C4'-P-C4' energy: -83.396
flat angles P-C4'-P energy: -49.873
tors. eta vs tors. theta energy: -99.771
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1731.243005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.243005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.076422 (E_RNA)
where:
Base-Base interactions energy: -1216.252
where: short stacking energy: -516.182
Base-Backbone interact. energy: -1.671
local terms energy: -516.153436
where:
bonds (distance) C4'-P energy: -90.139
bonds (distance) P-C4' energy: -88.581
flat angles C4'-P-C4' energy: -105.342
flat angles P-C4'-P energy: -74.706
tors. eta vs tors. theta energy: -157.384
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1657.946484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.946484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.078341 (E_RNA)
where:
Base-Base interactions energy: -1180.283
where: short stacking energy: -492.483
Base-Backbone interact. energy: -1.079
local terms energy: -477.717054
where:
bonds (distance) C4'-P energy: -77.440
bonds (distance) P-C4' energy: -94.632
flat angles C4'-P-C4' energy: -103.405
flat angles P-C4'-P energy: -59.333
tors. eta vs tors. theta energy: -142.906
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1602.687185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.687185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.185749 (E_RNA)
where:
Base-Base interactions energy: -1106.470
where: short stacking energy: -459.987
Base-Backbone interact. energy: -1.098
local terms energy: -496.618273
where:
bonds (distance) C4'-P energy: -87.180
bonds (distance) P-C4' energy: -95.715
flat angles C4'-P-C4' energy: -101.728
flat angles P-C4'-P energy: -73.245
tors. eta vs tors. theta energy: -138.750
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1537.755552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.755552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.844036 (E_RNA)
where:
Base-Base interactions energy: -1061.377
where: short stacking energy: -449.237
Base-Backbone interact. energy: -1.081
local terms energy: -477.386361
where:
bonds (distance) C4'-P energy: -89.911
bonds (distance) P-C4' energy: -80.449
flat angles C4'-P-C4' energy: -94.215
flat angles P-C4'-P energy: -79.737
tors. eta vs tors. theta energy: -133.075
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1450.996196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.996196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.264975 (E_RNA)
where:
Base-Base interactions energy: -992.044
where: short stacking energy: -428.304
Base-Backbone interact. energy: 0.752
local terms energy: -461.973085
where:
bonds (distance) C4'-P energy: -78.114
bonds (distance) P-C4' energy: -87.029
flat angles C4'-P-C4' energy: -96.996
flat angles P-C4'-P energy: -67.914
tors. eta vs tors. theta energy: -131.919
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -1435.117801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.117801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.272839 (E_RNA)
where:
Base-Base interactions energy: -1002.729
where: short stacking energy: -408.481
Base-Backbone interact. energy: -0.135
local terms energy: -433.408213
where:
bonds (distance) C4'-P energy: -88.217
bonds (distance) P-C4' energy: -82.558
flat angles C4'-P-C4' energy: -87.983
flat angles P-C4'-P energy: -53.181
tors. eta vs tors. theta energy: -121.469
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -1375.365066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.365066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.924417 (E_RNA)
where:
Base-Base interactions energy: -952.917
where: short stacking energy: -407.971
Base-Backbone interact. energy: -1.284
local terms energy: -422.723856
where:
bonds (distance) C4'-P energy: -77.030
bonds (distance) P-C4' energy: -87.204
flat angles C4'-P-C4' energy: -92.925
flat angles P-C4'-P energy: -58.498
tors. eta vs tors. theta energy: -107.067
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -1284.813119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.813119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.413864 (E_RNA)
where:
Base-Base interactions energy: -894.896
where: short stacking energy: -385.637
Base-Backbone interact. energy: -2.076
local terms energy: -389.441259
where:
bonds (distance) C4'-P energy: -72.957
bonds (distance) P-C4' energy: -77.686
flat angles C4'-P-C4' energy: -85.263
flat angles P-C4'-P energy: -45.908
tors. eta vs tors. theta energy: -107.627
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -1293.209818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.209818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.433531 (E_RNA)
where:
Base-Base interactions energy: -913.430
where: short stacking energy: -381.706
Base-Backbone interact. energy: -2.030
local terms energy: -379.972811
where:
bonds (distance) C4'-P energy: -79.661
bonds (distance) P-C4' energy: -68.780
flat angles C4'-P-C4' energy: -85.757
flat angles P-C4'-P energy: -48.022
tors. eta vs tors. theta energy: -97.753
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -1285.070680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.070680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.134870 (E_RNA)
where:
Base-Base interactions energy: -922.277
where: short stacking energy: -393.523
Base-Backbone interact. energy: -0.756
local terms energy: -364.102277
where:
bonds (distance) C4'-P energy: -73.538
bonds (distance) P-C4' energy: -73.788
flat angles C4'-P-C4' energy: -71.368
flat angles P-C4'-P energy: -49.372
tors. eta vs tors. theta energy: -96.037
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1710.066633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.066633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.305296 (E_RNA)
where:
Base-Base interactions energy: -1183.697
where: short stacking energy: -519.248
Base-Backbone interact. energy: -0.932
local terms energy: -527.675823
where:
bonds (distance) C4'-P energy: -82.083
bonds (distance) P-C4' energy: -103.977
flat angles C4'-P-C4' energy: -108.249
flat angles P-C4'-P energy: -76.952
tors. eta vs tors. theta energy: -156.415
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1670.111859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.111859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.045673 (E_RNA)
where:
Base-Base interactions energy: -1162.641
where: short stacking energy: -475.277
Base-Backbone interact. energy: -1.640
local terms energy: -507.764642
where:
bonds (distance) C4'-P energy: -85.278
bonds (distance) P-C4' energy: -94.521
flat angles C4'-P-C4' energy: -110.130
flat angles P-C4'-P energy: -76.963
tors. eta vs tors. theta energy: -140.872
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1626.271371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.271371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.152346 (E_RNA)
where:
Base-Base interactions energy: -1131.765
where: short stacking energy: -471.596
Base-Backbone interact. energy: -0.684
local terms energy: -496.702753
where:
bonds (distance) C4'-P energy: -85.256
bonds (distance) P-C4' energy: -83.572
flat angles C4'-P-C4' energy: -105.563
flat angles P-C4'-P energy: -76.912
tors. eta vs tors. theta energy: -145.400
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1496.273253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.530676 (E_RNA)
where:
Base-Base interactions energy: -1078.207
where: short stacking energy: -442.144
Base-Backbone interact. energy: -1.301
local terms energy: -418.023104
where:
bonds (distance) C4'-P energy: -69.961
bonds (distance) P-C4' energy: -77.659
flat angles C4'-P-C4' energy: -100.154
flat angles P-C4'-P energy: -51.322
tors. eta vs tors. theta energy: -118.927
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1453.060686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.060686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.381289 (E_RNA)
where:
Base-Base interactions energy: -1018.076
where: short stacking energy: -441.935
Base-Backbone interact. energy: 2.076
local terms energy: -438.381248
where:
bonds (distance) C4'-P energy: -69.016
bonds (distance) P-C4' energy: -90.522
flat angles C4'-P-C4' energy: -100.433
flat angles P-C4'-P energy: -56.047
tors. eta vs tors. theta energy: -122.364
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -1413.549778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.549778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.233258 (E_RNA)
where:
Base-Base interactions energy: -1003.970
where: short stacking energy: -430.079
Base-Backbone interact. energy: -1.106
local terms energy: -411.157129
where:
bonds (distance) C4'-P energy: -68.653
bonds (distance) P-C4' energy: -78.785
flat angles C4'-P-C4' energy: -77.421
flat angles P-C4'-P energy: -72.429
tors. eta vs tors. theta energy: -113.869
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -1405.116664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.116664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.142297 (E_RNA)
where:
Base-Base interactions energy: -992.890
where: short stacking energy: -426.979
Base-Backbone interact. energy: -2.011
local terms energy: -413.241946
where:
bonds (distance) C4'-P energy: -65.168
bonds (distance) P-C4' energy: -86.890
flat angles C4'-P-C4' energy: -93.217
flat angles P-C4'-P energy: -46.005
tors. eta vs tors. theta energy: -121.962
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -1299.117100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.117100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.395619 (E_RNA)
where:
Base-Base interactions energy: -890.406
where: short stacking energy: -371.713
Base-Backbone interact. energy: -4.371
local terms energy: -409.619149
where:
bonds (distance) C4'-P energy: -83.750
bonds (distance) P-C4' energy: -85.825
flat angles C4'-P-C4' energy: -87.578
flat angles P-C4'-P energy: -47.639
tors. eta vs tors. theta energy: -104.827
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -1271.816117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.816117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.827975 (E_RNA)
where:
Base-Base interactions energy: -913.667
where: short stacking energy: -389.129
Base-Backbone interact. energy: -1.088
local terms energy: -359.073091
where:
bonds (distance) C4'-P energy: -47.432
bonds (distance) P-C4' energy: -67.698
flat angles C4'-P-C4' energy: -77.599
flat angles P-C4'-P energy: -54.987
tors. eta vs tors. theta energy: -111.357
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -1219.728229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.728229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.380967 (E_RNA)
where:
Base-Base interactions energy: -850.838
where: short stacking energy: -353.068
Base-Backbone interact. energy: -2.887
local terms energy: -374.656481
where:
bonds (distance) C4'-P energy: -80.134
bonds (distance) P-C4' energy: -70.443
flat angles C4'-P-C4' energy: -83.726
flat angles P-C4'-P energy: -51.672
tors. eta vs tors. theta energy: -88.682
Dist. restrs. and SS energy: 8.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1692.062302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.062302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.370357 (E_RNA)
where:
Base-Base interactions energy: -1182.288
where: short stacking energy: -516.018
Base-Backbone interact. energy: -2.269
local terms energy: -508.813360
where:
bonds (distance) C4'-P energy: -90.279
bonds (distance) P-C4' energy: -90.340
flat angles C4'-P-C4' energy: -113.330
flat angles P-C4'-P energy: -69.201
tors. eta vs tors. theta energy: -145.664
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1686.906416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.906416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.365825 (E_RNA)
where:
Base-Base interactions energy: -1177.694
where: short stacking energy: -487.113
Base-Backbone interact. energy: -2.155
local terms energy: -508.516898
where:
bonds (distance) C4'-P energy: -83.415
bonds (distance) P-C4' energy: -94.718
flat angles C4'-P-C4' energy: -109.945
flat angles P-C4'-P energy: -72.765
tors. eta vs tors. theta energy: -147.673
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1633.114957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.114957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.837034 (E_RNA)
where:
Base-Base interactions energy: -1152.005
where: short stacking energy: -482.245
Base-Backbone interact. energy: 1.266
local terms energy: -484.098070
where:
bonds (distance) C4'-P energy: -93.631
bonds (distance) P-C4' energy: -93.033
flat angles C4'-P-C4' energy: -103.286
flat angles P-C4'-P energy: -55.851
tors. eta vs tors. theta energy: -138.296
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1538.326570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.326570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.106967 (E_RNA)
where:
Base-Base interactions energy: -1088.753
where: short stacking energy: -454.667
Base-Backbone interact. energy: 2.239
local terms energy: -455.592712
where:
bonds (distance) C4'-P energy: -92.159
bonds (distance) P-C4' energy: -91.431
flat angles C4'-P-C4' energy: -91.861
flat angles P-C4'-P energy: -56.748
tors. eta vs tors. theta energy: -123.393
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1473.794182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.794182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.878093 (E_RNA)
where:
Base-Base interactions energy: -1012.643
where: short stacking energy: -425.088
Base-Backbone interact. energy: -2.010
local terms energy: -461.225256
where:
bonds (distance) C4'-P energy: -90.754
bonds (distance) P-C4' energy: -89.221
flat angles C4'-P-C4' energy: -88.205
flat angles P-C4'-P energy: -64.773
tors. eta vs tors. theta energy: -128.272
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -1396.669053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.669053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.076545 (E_RNA)
where:
Base-Base interactions energy: -978.100
where: short stacking energy: -401.576
Base-Backbone interact. energy: 2.575
local terms energy: -422.551550
where:
bonds (distance) C4'-P energy: -75.144
bonds (distance) P-C4' energy: -76.164
flat angles C4'-P-C4' energy: -90.646
flat angles P-C4'-P energy: -69.726
tors. eta vs tors. theta energy: -110.872
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -1381.609046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.609046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.480752 (E_RNA)
where:
Base-Base interactions energy: -993.456
where: short stacking energy: -410.714
Base-Backbone interact. energy: -1.350
local terms energy: -388.673907
where:
bonds (distance) C4'-P energy: -72.148
bonds (distance) P-C4' energy: -77.847
flat angles C4'-P-C4' energy: -85.312
flat angles P-C4'-P energy: -47.752
tors. eta vs tors. theta energy: -105.615
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -1303.877056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.877056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.274574 (E_RNA)
where:
Base-Base interactions energy: -911.291
where: short stacking energy: -370.455
Base-Backbone interact. energy: 1.163
local terms energy: -395.146126
where:
bonds (distance) C4'-P energy: -84.941
bonds (distance) P-C4' energy: -52.929
flat angles C4'-P-C4' energy: -95.941
flat angles P-C4'-P energy: -59.765
tors. eta vs tors. theta energy: -101.571
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -1292.758709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.758709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.879015 (E_RNA)
where:
Base-Base interactions energy: -890.966
where: short stacking energy: -384.386
Base-Backbone interact. energy: -3.157
local terms energy: -403.755929
where:
bonds (distance) C4'-P energy: -82.704
bonds (distance) P-C4' energy: -76.037
flat angles C4'-P-C4' energy: -95.170
flat angles P-C4'-P energy: -52.211
tors. eta vs tors. theta energy: -97.634
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -1188.041309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.041309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.342774 (E_RNA)
where:
Base-Base interactions energy: -827.960
where: short stacking energy: -334.770
Base-Backbone interact. energy: 2.599
local terms energy: -366.982560
where:
bonds (distance) C4'-P energy: -69.395
bonds (distance) P-C4' energy: -72.034
flat angles C4'-P-C4' energy: -74.089
flat angles P-C4'-P energy: -63.771
tors. eta vs tors. theta energy: -87.694
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1685.992793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.992793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.033273 (E_RNA)
where:
Base-Base interactions energy: -1173.974
where: short stacking energy: -497.504
Base-Backbone interact. energy: -1.677
local terms energy: -513.382278
where:
bonds (distance) C4'-P energy: -93.170
bonds (distance) P-C4' energy: -92.681
flat angles C4'-P-C4' energy: -102.553
flat angles P-C4'-P energy: -78.377
tors. eta vs tors. theta energy: -146.602
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1654.746946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.746946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.760159 (E_RNA)
where:
Base-Base interactions energy: -1163.934
where: short stacking energy: -488.366
Base-Backbone interact. energy: -2.406
local terms energy: -489.420188
where:
bonds (distance) C4'-P energy: -92.938
bonds (distance) P-C4' energy: -82.587
flat angles C4'-P-C4' energy: -96.249
flat angles P-C4'-P energy: -70.632
tors. eta vs tors. theta energy: -147.016
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1618.670883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.670883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.312373 (E_RNA)
where:
Base-Base interactions energy: -1116.285
where: short stacking energy: -475.700
Base-Backbone interact. energy: -1.169
local terms energy: -501.859262
where:
bonds (distance) C4'-P energy: -83.427
bonds (distance) P-C4' energy: -91.428
flat angles C4'-P-C4' energy: -104.339
flat angles P-C4'-P energy: -73.655
tors. eta vs tors. theta energy: -149.010
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1558.836812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.836812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.115028 (E_RNA)
where:
Base-Base interactions energy: -1115.212
where: short stacking energy: -446.438
Base-Backbone interact. energy: 2.380
local terms energy: -447.282822
where:
bonds (distance) C4'-P energy: -86.548
bonds (distance) P-C4' energy: -68.560
flat angles C4'-P-C4' energy: -99.281
flat angles P-C4'-P energy: -64.294
tors. eta vs tors. theta energy: -128.600
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1456.478743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.478743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.453052 (E_RNA)
where:
Base-Base interactions energy: -1030.471
where: short stacking energy: -435.324
Base-Backbone interact. energy: -0.220
local terms energy: -427.762131
where:
bonds (distance) C4'-P energy: -83.473
bonds (distance) P-C4' energy: -81.577
flat angles C4'-P-C4' energy: -96.526
flat angles P-C4'-P energy: -55.064
tors. eta vs tors. theta energy: -111.122
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -1399.032589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.032589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.399179 (E_RNA)
where:
Base-Base interactions energy: -978.998
where: short stacking energy: -414.266
Base-Backbone interact. energy: -2.364
local terms energy: -419.036761
where:
bonds (distance) C4'-P energy: -88.621
bonds (distance) P-C4' energy: -77.393
flat angles C4'-P-C4' energy: -93.294
flat angles P-C4'-P energy: -40.281
tors. eta vs tors. theta energy: -119.447
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -1346.128330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.067509 (E_RNA)
where:
Base-Base interactions energy: -917.184
where: short stacking energy: -386.144
Base-Backbone interact. energy: -2.024
local terms energy: -428.858969
where:
bonds (distance) C4'-P energy: -77.360
bonds (distance) P-C4' energy: -84.975
flat angles C4'-P-C4' energy: -93.292
flat angles P-C4'-P energy: -73.860
tors. eta vs tors. theta energy: -99.372
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -1334.229861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.229861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.327405 (E_RNA)
where:
Base-Base interactions energy: -938.256
where: short stacking energy: -397.760
Base-Backbone interact. energy: 0.317
local terms energy: -401.388494
where:
bonds (distance) C4'-P energy: -63.823
bonds (distance) P-C4' energy: -65.078
flat angles C4'-P-C4' energy: -96.138
flat angles P-C4'-P energy: -65.680
tors. eta vs tors. theta energy: -110.669
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -1284.818379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.818379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.459691 (E_RNA)
where:
Base-Base interactions energy: -911.273
where: short stacking energy: -386.362
Base-Backbone interact. energy: -2.465
local terms energy: -375.721595
where:
bonds (distance) C4'-P energy: -63.257
bonds (distance) P-C4' energy: -65.541
flat angles C4'-P-C4' energy: -91.705
flat angles P-C4'-P energy: -49.517
tors. eta vs tors. theta energy: -105.701
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -1201.355001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.865461 (E_RNA)
where:
Base-Base interactions energy: -847.480
where: short stacking energy: -350.049
Base-Backbone interact. energy: -1.146
local terms energy: -358.239144
where:
bonds (distance) C4'-P energy: -71.160
bonds (distance) P-C4' energy: -57.060
flat angles C4'-P-C4' energy: -79.711
flat angles P-C4'-P energy: -58.646
tors. eta vs tors. theta energy: -91.662
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1675.158393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.158393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.724180 (E_RNA)
where:
Base-Base interactions energy: -1184.887
where: short stacking energy: -484.123
Base-Backbone interact. energy: -1.891
local terms energy: -489.945752
where:
bonds (distance) C4'-P energy: -77.935
bonds (distance) P-C4' energy: -95.041
flat angles C4'-P-C4' energy: -104.907
flat angles P-C4'-P energy: -75.430
tors. eta vs tors. theta energy: -136.633
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1674.238980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.036327 (E_RNA)
where:
Base-Base interactions energy: -1167.366
where: short stacking energy: -496.823
Base-Backbone interact. energy: -3.550
local terms energy: -504.120613
where:
bonds (distance) C4'-P energy: -95.193
bonds (distance) P-C4' energy: -90.639
flat angles C4'-P-C4' energy: -100.890
flat angles P-C4'-P energy: -78.712
tors. eta vs tors. theta energy: -138.687
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1638.460995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.460995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.866096 (E_RNA)
where:
Base-Base interactions energy: -1144.199
where: short stacking energy: -505.982
Base-Backbone interact. energy: -3.901
local terms energy: -491.766275
where:
bonds (distance) C4'-P energy: -85.767
bonds (distance) P-C4' energy: -85.980
flat angles C4'-P-C4' energy: -101.961
flat angles P-C4'-P energy: -68.537
tors. eta vs tors. theta energy: -149.521
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1550.602185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.602185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.890069 (E_RNA)
where:
Base-Base interactions energy: -1078.152
where: short stacking energy: -448.688
Base-Backbone interact. energy: -2.858
local terms energy: -470.880134
where:
bonds (distance) C4'-P energy: -92.839
bonds (distance) P-C4' energy: -89.697
flat angles C4'-P-C4' energy: -99.718
flat angles P-C4'-P energy: -57.897
tors. eta vs tors. theta energy: -130.729
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1464.880261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.880261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.553542 (E_RNA)
where:
Base-Base interactions energy: -1029.586
where: short stacking energy: -452.650
Base-Backbone interact. energy: -1.643
local terms energy: -435.324578
where:
bonds (distance) C4'-P energy: -79.176
bonds (distance) P-C4' energy: -83.404
flat angles C4'-P-C4' energy: -92.710
flat angles P-C4'-P energy: -55.291
tors. eta vs tors. theta energy: -124.743
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1401.744214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.744214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.045768 (E_RNA)
where:
Base-Base interactions energy: -973.756
where: short stacking energy: -410.218
Base-Backbone interact. energy: -3.113
local terms energy: -427.176621
where:
bonds (distance) C4'-P energy: -63.201
bonds (distance) P-C4' energy: -79.638
flat angles C4'-P-C4' energy: -110.500
flat angles P-C4'-P energy: -61.119
tors. eta vs tors. theta energy: -112.719
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -1352.803021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.803021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.076488 (E_RNA)
where:
Base-Base interactions energy: -936.199
where: short stacking energy: -376.709
Base-Backbone interact. energy: 4.297
local terms energy: -422.174578
where:
bonds (distance) C4'-P energy: -83.969
bonds (distance) P-C4' energy: -86.563
flat angles C4'-P-C4' energy: -92.575
flat angles P-C4'-P energy: -62.907
tors. eta vs tors. theta energy: -96.160
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -1313.481157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.481157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.008352 (E_RNA)
where:
Base-Base interactions energy: -924.351
where: short stacking energy: -399.362
Base-Backbone interact. energy: -0.898
local terms energy: -391.759600
where:
bonds (distance) C4'-P energy: -52.250
bonds (distance) P-C4' energy: -87.033
flat angles C4'-P-C4' energy: -92.419
flat angles P-C4'-P energy: -53.817
tors. eta vs tors. theta energy: -106.241
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -1307.847525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.847525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.480864 (E_RNA)
where:
Base-Base interactions energy: -915.221
where: short stacking energy: -367.512
Base-Backbone interact. energy: -1.357
local terms energy: -392.902969
where:
bonds (distance) C4'-P energy: -74.583
bonds (distance) P-C4' energy: -73.832
flat angles C4'-P-C4' energy: -79.328
flat angles P-C4'-P energy: -55.963
tors. eta vs tors. theta energy: -109.197
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -1173.821979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.821979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.410002 (E_RNA)
where:
Base-Base interactions energy: -843.464
where: short stacking energy: -336.961
Base-Backbone interact. energy: -1.928
local terms energy: -342.018128
where:
bonds (distance) C4'-P energy: -59.437
bonds (distance) P-C4' energy: -81.087
flat angles C4'-P-C4' energy: -79.190
flat angles P-C4'-P energy: -42.928
tors. eta vs tors. theta energy: -79.375
Dist. restrs. and SS energy: 13.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1684.954747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.954747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.353113 (E_RNA)
where:
Base-Base interactions energy: -1189.216
where: short stacking energy: -500.016
Base-Backbone interact. energy: -2.382
local terms energy: -494.754597
where:
bonds (distance) C4'-P energy: -75.644
bonds (distance) P-C4' energy: -90.142
flat angles C4'-P-C4' energy: -111.249
flat angles P-C4'-P energy: -68.069
tors. eta vs tors. theta energy: -149.650
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1655.142956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.142956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.067886 (E_RNA)
where:
Base-Base interactions energy: -1166.034
where: short stacking energy: -492.652
Base-Backbone interact. energy: -2.947
local terms energy: -488.086676
where:
bonds (distance) C4'-P energy: -83.403
bonds (distance) P-C4' energy: -90.217
flat angles C4'-P-C4' energy: -105.608
flat angles P-C4'-P energy: -72.907
tors. eta vs tors. theta energy: -135.951
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1633.006724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.006724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.039347 (E_RNA)
where:
Base-Base interactions energy: -1145.435
where: short stacking energy: -490.088
Base-Backbone interact. energy: -2.045
local terms energy: -488.558700
where:
bonds (distance) C4'-P energy: -84.365
bonds (distance) P-C4' energy: -88.932
flat angles C4'-P-C4' energy: -103.140
flat angles P-C4'-P energy: -71.262
tors. eta vs tors. theta energy: -140.860
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1561.599219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.599219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.965707 (E_RNA)
where:
Base-Base interactions energy: -1117.097
where: short stacking energy: -455.389
Base-Backbone interact. energy: -2.060
local terms energy: -443.808364
where:
bonds (distance) C4'-P energy: -78.168
bonds (distance) P-C4' energy: -81.077
flat angles C4'-P-C4' energy: -96.261
flat angles P-C4'-P energy: -60.167
tors. eta vs tors. theta energy: -128.135
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1452.249195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.895883 (E_RNA)
where:
Base-Base interactions energy: -1016.131
where: short stacking energy: -418.620
Base-Backbone interact. energy: -1.758
local terms energy: -436.006504
where:
bonds (distance) C4'-P energy: -66.731
bonds (distance) P-C4' energy: -95.360
flat angles C4'-P-C4' energy: -93.153
flat angles P-C4'-P energy: -65.207
tors. eta vs tors. theta energy: -115.555
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1408.002601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.002601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.350529 (E_RNA)
where:
Base-Base interactions energy: -970.800
where: short stacking energy: -417.551
Base-Backbone interact. energy: -0.764
local terms energy: -439.786236
where:
bonds (distance) C4'-P energy: -82.627
bonds (distance) P-C4' energy: -81.888
flat angles C4'-P-C4' energy: -89.417
flat angles P-C4'-P energy: -65.584
tors. eta vs tors. theta energy: -120.270
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -1366.394802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.394802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.609209 (E_RNA)
where:
Base-Base interactions energy: -963.477
where: short stacking energy: -408.259
Base-Backbone interact. energy: -1.418
local terms energy: -403.714409
where:
bonds (distance) C4'-P energy: -65.349
bonds (distance) P-C4' energy: -82.421
flat angles C4'-P-C4' energy: -95.985
flat angles P-C4'-P energy: -55.838
tors. eta vs tors. theta energy: -104.122
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -1285.018058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.018058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.252126 (E_RNA)
where:
Base-Base interactions energy: -917.551
where: short stacking energy: -381.286
Base-Backbone interact. energy: 0.594
local terms energy: -374.295326
where:
bonds (distance) C4'-P energy: -71.359
bonds (distance) P-C4' energy: -76.760
flat angles C4'-P-C4' energy: -82.636
flat angles P-C4'-P energy: -40.985
tors. eta vs tors. theta energy: -102.556
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -1286.519586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.519586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.239939 (E_RNA)
where:
Base-Base interactions energy: -903.335
where: short stacking energy: -378.809
Base-Backbone interact. energy: -1.820
local terms energy: -383.084880
where:
bonds (distance) C4'-P energy: -80.669
bonds (distance) P-C4' energy: -85.983
flat angles C4'-P-C4' energy: -69.741
flat angles P-C4'-P energy: -49.002
tors. eta vs tors. theta energy: -97.690
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -1198.882993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.882993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.492171 (E_RNA)
where:
Base-Base interactions energy: -831.901
where: short stacking energy: -334.500
Base-Backbone interact. energy: -2.051
local terms energy: -376.539660
where:
bonds (distance) C4'-P energy: -72.777
bonds (distance) P-C4' energy: -77.041
flat angles C4'-P-C4' energy: -77.586
flat angles P-C4'-P energy: -54.140
tors. eta vs tors. theta energy: -94.996
Dist. restrs. and SS energy: 11.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1709.869068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.869068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.119815 (E_RNA)
where:
Base-Base interactions energy: -1205.767
where: short stacking energy: -486.663
Base-Backbone interact. energy: -2.786
local terms energy: -503.566472
where:
bonds (distance) C4'-P energy: -85.412
bonds (distance) P-C4' energy: -99.967
flat angles C4'-P-C4' energy: -103.921
flat angles P-C4'-P energy: -71.553
tors. eta vs tors. theta energy: -142.714
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1649.959212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.959212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.710280 (E_RNA)
where:
Base-Base interactions energy: -1153.016
where: short stacking energy: -513.519
Base-Backbone interact. energy: -0.914
local terms energy: -498.780139
where:
bonds (distance) C4'-P energy: -78.420
bonds (distance) P-C4' energy: -94.253
flat angles C4'-P-C4' energy: -107.585
flat angles P-C4'-P energy: -68.239
tors. eta vs tors. theta energy: -150.283
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1602.972207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.972207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.290656 (E_RNA)
where:
Base-Base interactions energy: -1126.632
where: short stacking energy: -495.746
Base-Backbone interact. energy: -0.987
local terms energy: -477.671905
where:
bonds (distance) C4'-P energy: -73.897
bonds (distance) P-C4' energy: -90.635
flat angles C4'-P-C4' energy: -99.929
flat angles P-C4'-P energy: -73.168
tors. eta vs tors. theta energy: -140.043
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1578.280276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.280276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.213580 (E_RNA)
where:
Base-Base interactions energy: -1107.266
where: short stacking energy: -467.501
Base-Backbone interact. energy: 1.733
local terms energy: -474.680404
where:
bonds (distance) C4'-P energy: -79.890
bonds (distance) P-C4' energy: -95.506
flat angles C4'-P-C4' energy: -99.750
flat angles P-C4'-P energy: -65.706
tors. eta vs tors. theta energy: -133.830
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1469.166922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.166922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.375293 (E_RNA)
where:
Base-Base interactions energy: -1014.668
where: short stacking energy: -442.646
Base-Backbone interact. energy: 3.161
local terms energy: -459.868206
where:
bonds (distance) C4'-P energy: -69.448
bonds (distance) P-C4' energy: -89.900
flat angles C4'-P-C4' energy: -103.805
flat angles P-C4'-P energy: -67.460
tors. eta vs tors. theta energy: -129.256
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -1397.211452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.211452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.697568 (E_RNA)
where:
Base-Base interactions energy: -979.668
where: short stacking energy: -412.144
Base-Backbone interact. energy: -1.051
local terms energy: -417.978230
where:
bonds (distance) C4'-P energy: -82.548
bonds (distance) P-C4' energy: -69.757
flat angles C4'-P-C4' energy: -89.583
flat angles P-C4'-P energy: -69.794
tors. eta vs tors. theta energy: -106.296
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -1406.973841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.973841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.225287 (E_RNA)
where:
Base-Base interactions energy: -974.191
where: short stacking energy: -412.990
Base-Backbone interact. energy: 1.029
local terms energy: -437.063140
where:
bonds (distance) C4'-P energy: -70.198
bonds (distance) P-C4' energy: -100.795
flat angles C4'-P-C4' energy: -91.998
flat angles P-C4'-P energy: -62.096
tors. eta vs tors. theta energy: -111.976
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -1327.176667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.176667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.648298 (E_RNA)
where:
Base-Base interactions energy: -959.408
where: short stacking energy: -406.924
Base-Backbone interact. energy: -0.879
local terms energy: -371.361722
where:
bonds (distance) C4'-P energy: -61.830
bonds (distance) P-C4' energy: -61.847
flat angles C4'-P-C4' energy: -74.365
flat angles P-C4'-P energy: -68.201
tors. eta vs tors. theta energy: -105.118
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -1273.665996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.665996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.791732 (E_RNA)
where:
Base-Base interactions energy: -907.495
where: short stacking energy: -372.367
Base-Backbone interact. energy: -1.552
local terms energy: -366.745071
where:
bonds (distance) C4'-P energy: -70.808
bonds (distance) P-C4' energy: -70.541
flat angles C4'-P-C4' energy: -79.847
flat angles P-C4'-P energy: -44.074
tors. eta vs tors. theta energy: -101.475
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -1244.098506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.098506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.377408 (E_RNA)
where:
Base-Base interactions energy: -888.288
where: short stacking energy: -363.306
Base-Backbone interact. energy: -0.926
local terms energy: -359.163589
where:
bonds (distance) C4'-P energy: -61.464
bonds (distance) P-C4' energy: -56.840
flat angles C4'-P-C4' energy: -91.943
flat angles P-C4'-P energy: -52.561
tors. eta vs tors. theta energy: -96.356
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1727.772674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.903826 (E_RNA)
where:
Base-Base interactions energy: -1212.921
where: short stacking energy: -504.985
Base-Backbone interact. energy: -3.761
local terms energy: -512.221504
where:
bonds (distance) C4'-P energy: -95.765
bonds (distance) P-C4' energy: -92.229
flat angles C4'-P-C4' energy: -102.679
flat angles P-C4'-P energy: -74.932
tors. eta vs tors. theta energy: -146.617
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1664.059735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.059735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.460559 (E_RNA)
where:
Base-Base interactions energy: -1179.595
where: short stacking energy: -512.120
Base-Backbone interact. energy: 1.241
local terms energy: -487.106504
where:
bonds (distance) C4'-P energy: -87.616
bonds (distance) P-C4' energy: -86.663
flat angles C4'-P-C4' energy: -105.430
flat angles P-C4'-P energy: -57.793
tors. eta vs tors. theta energy: -149.605
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1604.810395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.810395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.331900 (E_RNA)
where:
Base-Base interactions energy: -1103.999
where: short stacking energy: -462.668
Base-Backbone interact. energy: -0.394
local terms energy: -501.938670
where:
bonds (distance) C4'-P energy: -96.534
bonds (distance) P-C4' energy: -92.174
flat angles C4'-P-C4' energy: -101.920
flat angles P-C4'-P energy: -66.662
tors. eta vs tors. theta energy: -144.649
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1524.188232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.188232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.789810 (E_RNA)
where:
Base-Base interactions energy: -1078.265
where: short stacking energy: -453.077
Base-Backbone interact. energy: -2.840
local terms energy: -444.684044
where:
bonds (distance) C4'-P energy: -77.252
bonds (distance) P-C4' energy: -88.019
flat angles C4'-P-C4' energy: -92.549
flat angles P-C4'-P energy: -64.666
tors. eta vs tors. theta energy: -122.197
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1457.362643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.362643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.593227 (E_RNA)
where:
Base-Base interactions energy: -1015.766
where: short stacking energy: -441.107
Base-Backbone interact. energy: 2.538
local terms energy: -446.365271
where:
bonds (distance) C4'-P energy: -70.867
bonds (distance) P-C4' energy: -94.979
flat angles C4'-P-C4' energy: -92.043
flat angles P-C4'-P energy: -62.796
tors. eta vs tors. theta energy: -125.680
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -1424.648564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.648564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.024160 (E_RNA)
where:
Base-Base interactions energy: -995.498
where: short stacking energy: -436.784
Base-Backbone interact. energy: -0.980
local terms energy: -430.546408
where:
bonds (distance) C4'-P energy: -71.230
bonds (distance) P-C4' energy: -80.414
flat angles C4'-P-C4' energy: -97.651
flat angles P-C4'-P energy: -65.982
tors. eta vs tors. theta energy: -115.269
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -1358.084420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.084420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.603787 (E_RNA)
where:
Base-Base interactions energy: -948.390
where: short stacking energy: -391.145
Base-Backbone interact. energy: -2.941
local terms energy: -408.272785
where:
bonds (distance) C4'-P energy: -85.711
bonds (distance) P-C4' energy: -77.632
flat angles C4'-P-C4' energy: -93.679
flat angles P-C4'-P energy: -48.775
tors. eta vs tors. theta energy: -102.476
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -1334.285747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.285747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.272449 (E_RNA)
where:
Base-Base interactions energy: -962.632
where: short stacking energy: -394.727
Base-Backbone interact. energy: -2.587
local terms energy: -371.053652
where:
bonds (distance) C4'-P energy: -67.068
bonds (distance) P-C4' energy: -79.403
flat angles C4'-P-C4' energy: -79.187
flat angles P-C4'-P energy: -42.219
tors. eta vs tors. theta energy: -103.177
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -1256.376275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.376275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.958342 (E_RNA)
where:
Base-Base interactions energy: -892.029
where: short stacking energy: -381.520
Base-Backbone interact. energy: 4.095
local terms energy: -371.024522
where:
bonds (distance) C4'-P energy: -60.073
bonds (distance) P-C4' energy: -67.172
flat angles C4'-P-C4' energy: -94.809
flat angles P-C4'-P energy: -41.329
tors. eta vs tors. theta energy: -107.642
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -1219.012683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.012683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.724755 (E_RNA)
where:
Base-Base interactions energy: -856.328
where: short stacking energy: -359.646
Base-Backbone interact. energy: 3.418
local terms energy: -373.814066
where:
bonds (distance) C4'-P energy: -78.942
bonds (distance) P-C4' energy: -69.232
flat angles C4'-P-C4' energy: -83.319
flat angles P-C4'-P energy: -55.449
tors. eta vs tors. theta energy: -86.873
Dist. restrs. and SS energy: 7.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1718.950859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.950859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.115362 (E_RNA)
where:
Base-Base interactions energy: -1199.901
where: short stacking energy: -524.397
Base-Backbone interact. energy: -0.833
local terms energy: -520.380994
where:
bonds (distance) C4'-P energy: -88.267
bonds (distance) P-C4' energy: -94.444
flat angles C4'-P-C4' energy: -110.934
flat angles P-C4'-P energy: -80.567
tors. eta vs tors. theta energy: -146.169
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1636.158067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.158067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.539237 (E_RNA)
where:
Base-Base interactions energy: -1128.033
where: short stacking energy: -507.178
Base-Backbone interact. energy: -1.712
local terms energy: -507.794458
where:
bonds (distance) C4'-P energy: -92.911
bonds (distance) P-C4' energy: -94.281
flat angles C4'-P-C4' energy: -106.543
flat angles P-C4'-P energy: -64.571
tors. eta vs tors. theta energy: -149.489
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1581.290784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.739233 (E_RNA)
where:
Base-Base interactions energy: -1105.137
where: short stacking energy: -484.890
Base-Backbone interact. energy: -1.394
local terms energy: -476.207776
where:
bonds (distance) C4'-P energy: -85.869
bonds (distance) P-C4' energy: -79.937
flat angles C4'-P-C4' energy: -99.852
flat angles P-C4'-P energy: -67.224
tors. eta vs tors. theta energy: -143.325
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1516.861769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.861769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.203263 (E_RNA)
where:
Base-Base interactions energy: -1075.783
where: short stacking energy: -441.758
Base-Backbone interact. energy: 0.319
local terms energy: -443.739409
where:
bonds (distance) C4'-P energy: -91.846
bonds (distance) P-C4' energy: -69.799
flat angles C4'-P-C4' energy: -97.179
flat angles P-C4'-P energy: -71.174
tors. eta vs tors. theta energy: -113.742
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1511.497792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.497792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.276959 (E_RNA)
where:
Base-Base interactions energy: -1058.611
where: short stacking energy: -451.143
Base-Backbone interact. energy: -0.550
local terms energy: -455.115625
where:
bonds (distance) C4'-P energy: -83.349
bonds (distance) P-C4' energy: -66.143
flat angles C4'-P-C4' energy: -98.549
flat angles P-C4'-P energy: -65.048
tors. eta vs tors. theta energy: -142.026
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -1395.131267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.785602 (E_RNA)
where:
Base-Base interactions energy: -991.900
where: short stacking energy: -404.752
Base-Backbone interact. energy: 0.422
local terms energy: -405.307587
where:
bonds (distance) C4'-P energy: -70.744
bonds (distance) P-C4' energy: -75.713
flat angles C4'-P-C4' energy: -86.079
flat angles P-C4'-P energy: -59.196
tors. eta vs tors. theta energy: -113.576
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -1379.854122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.854122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.607436 (E_RNA)
where:
Base-Base interactions energy: -986.191
where: short stacking energy: -424.766
Base-Backbone interact. energy: -0.082
local terms energy: -395.334167
where:
bonds (distance) C4'-P energy: -75.336
bonds (distance) P-C4' energy: -65.232
flat angles C4'-P-C4' energy: -100.453
flat angles P-C4'-P energy: -54.733
tors. eta vs tors. theta energy: -99.580
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -1343.583329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.583329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.858589 (E_RNA)
where:
Base-Base interactions energy: -936.565
where: short stacking energy: -418.914
Base-Backbone interact. energy: -0.817
local terms energy: -409.475936
where:
bonds (distance) C4'-P energy: -79.289
bonds (distance) P-C4' energy: -69.946
flat angles C4'-P-C4' energy: -86.612
flat angles P-C4'-P energy: -50.081
tors. eta vs tors. theta energy: -123.547
Dist. restrs. and SS energy: 3.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -1278.255625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.255625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.800562 (E_RNA)
where:
Base-Base interactions energy: -889.996
where: short stacking energy: -359.313
Base-Backbone interact. energy: -1.167
local terms energy: -388.637483
where:
bonds (distance) C4'-P energy: -77.546
bonds (distance) P-C4' energy: -84.308
flat angles C4'-P-C4' energy: -82.254
flat angles P-C4'-P energy: -44.054
tors. eta vs tors. theta energy: -100.476
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -1204.646406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.646406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.745650 (E_RNA)
where:
Base-Base interactions energy: -840.359
where: short stacking energy: -349.297
Base-Backbone interact. energy: -1.983
local terms energy: -367.403607
where:
bonds (distance) C4'-P energy: -73.270
bonds (distance) P-C4' energy: -67.197
flat angles C4'-P-C4' energy: -79.209
flat angles P-C4'-P energy: -59.514
tors. eta vs tors. theta energy: -88.213
Dist. restrs. and SS energy: 5.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1687.758560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.758560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.763450 (E_RNA)
where:
Base-Base interactions energy: -1195.675
where: short stacking energy: -491.335
Base-Backbone interact. energy: 4.077
local terms energy: -499.165513
where:
bonds (distance) C4'-P energy: -87.437
bonds (distance) P-C4' energy: -89.681
flat angles C4'-P-C4' energy: -99.461
flat angles P-C4'-P energy: -75.428
tors. eta vs tors. theta energy: -147.159
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1635.023184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.023184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.291956 (E_RNA)
where:
Base-Base interactions energy: -1146.045
where: short stacking energy: -488.866
Base-Backbone interact. energy: 0.246
local terms energy: -490.492898
where:
bonds (distance) C4'-P energy: -84.184
bonds (distance) P-C4' energy: -92.493
flat angles C4'-P-C4' energy: -102.520
flat angles P-C4'-P energy: -71.101
tors. eta vs tors. theta energy: -140.195
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1586.711282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.711282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.882617 (E_RNA)
where:
Base-Base interactions energy: -1130.995
where: short stacking energy: -462.052
Base-Backbone interact. energy: 2.458
local terms energy: -460.345761
where:
bonds (distance) C4'-P energy: -80.677
bonds (distance) P-C4' energy: -92.463
flat angles C4'-P-C4' energy: -98.308
flat angles P-C4'-P energy: -62.299
tors. eta vs tors. theta energy: -126.599
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1537.418045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.418045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.872931 (E_RNA)
where:
Base-Base interactions energy: -1068.252
where: short stacking energy: -455.790
Base-Backbone interact. energy: 1.129
local terms energy: -471.749683
where:
bonds (distance) C4'-P energy: -73.710
bonds (distance) P-C4' energy: -93.467
flat angles C4'-P-C4' energy: -101.485
flat angles P-C4'-P energy: -71.234
tors. eta vs tors. theta energy: -131.855
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1478.651728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.651728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.211715 (E_RNA)
where:
Base-Base interactions energy: -1012.371
where: short stacking energy: -451.567
Base-Backbone interact. energy: -0.589
local terms energy: -467.251859
where:
bonds (distance) C4'-P energy: -77.824
bonds (distance) P-C4' energy: -96.998
flat angles C4'-P-C4' energy: -93.157
flat angles P-C4'-P energy: -59.724
tors. eta vs tors. theta energy: -139.549
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -1437.883809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.883809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.828390 (E_RNA)
where:
Base-Base interactions energy: -1025.146
where: short stacking energy: -442.203
Base-Backbone interact. energy: 0.433
local terms energy: -416.115032
where:
bonds (distance) C4'-P energy: -70.707
bonds (distance) P-C4' energy: -84.485
flat angles C4'-P-C4' energy: -90.597
flat angles P-C4'-P energy: -58.303
tors. eta vs tors. theta energy: -112.023
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -1387.495725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.495725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.611784 (E_RNA)
where:
Base-Base interactions energy: -971.258
where: short stacking energy: -421.292
Base-Backbone interact. energy: 4.225
local terms energy: -423.578888
where:
bonds (distance) C4'-P energy: -67.856
bonds (distance) P-C4' energy: -89.461
flat angles C4'-P-C4' energy: -88.247
flat angles P-C4'-P energy: -57.731
tors. eta vs tors. theta energy: -120.284
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -1332.917129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.917129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.944235 (E_RNA)
where:
Base-Base interactions energy: -922.998
where: short stacking energy: -401.104
Base-Backbone interact. energy: -0.700
local terms energy: -411.246248
where:
bonds (distance) C4'-P energy: -69.430
bonds (distance) P-C4' energy: -77.460
flat angles C4'-P-C4' energy: -88.311
flat angles P-C4'-P energy: -62.438
tors. eta vs tors. theta energy: -113.607
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -1305.146762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.146762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.962781 (E_RNA)
where:
Base-Base interactions energy: -939.153
where: short stacking energy: -367.999
Base-Backbone interact. energy: 3.829
local terms energy: -371.638372
where:
bonds (distance) C4'-P energy: -70.612
bonds (distance) P-C4' energy: -64.345
flat angles C4'-P-C4' energy: -84.783
flat angles P-C4'-P energy: -59.033
tors. eta vs tors. theta energy: -92.866
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -1211.633448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.633448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.100966 (E_RNA)
where:
Base-Base interactions energy: -868.962
where: short stacking energy: -354.086
Base-Backbone interact. energy: 0.159
local terms energy: -353.298207
where:
bonds (distance) C4'-P energy: -68.832
bonds (distance) P-C4' energy: -85.708
flat angles C4'-P-C4' energy: -78.659
flat angles P-C4'-P energy: -28.174
tors. eta vs tors. theta energy: -91.925
Dist. restrs. and SS energy: 10.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1687.615573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.615573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.664914 (E_RNA)
where:
Base-Base interactions energy: -1197.609
where: short stacking energy: -493.465
Base-Backbone interact. energy: -0.354
local terms energy: -491.702300
where:
bonds (distance) C4'-P energy: -95.485
bonds (distance) P-C4' energy: -80.994
flat angles C4'-P-C4' energy: -107.151
flat angles P-C4'-P energy: -70.966
tors. eta vs tors. theta energy: -137.107
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1607.771505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.771505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.754895 (E_RNA)
where:
Base-Base interactions energy: -1141.826
where: short stacking energy: -477.104
Base-Backbone interact. energy: -2.418
local terms energy: -466.511114
where:
bonds (distance) C4'-P energy: -85.672
bonds (distance) P-C4' energy: -89.087
flat angles C4'-P-C4' energy: -103.068
flat angles P-C4'-P energy: -56.769
tors. eta vs tors. theta energy: -131.915
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1638.678446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.678446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.457329 (E_RNA)
where:
Base-Base interactions energy: -1138.305
where: short stacking energy: -502.644
Base-Backbone interact. energy: 0.721
local terms energy: -501.873438
where:
bonds (distance) C4'-P energy: -88.186
bonds (distance) P-C4' energy: -97.268
flat angles C4'-P-C4' energy: -98.068
flat angles P-C4'-P energy: -69.294
tors. eta vs tors. theta energy: -149.058
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1535.648200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.648200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.532458 (E_RNA)
where:
Base-Base interactions energy: -1058.756
where: short stacking energy: -440.331
Base-Backbone interact. energy: -1.672
local terms energy: -477.103741
where:
bonds (distance) C4'-P energy: -82.662
bonds (distance) P-C4' energy: -88.436
flat angles C4'-P-C4' energy: -100.613
flat angles P-C4'-P energy: -74.749
tors. eta vs tors. theta energy: -130.644
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1439.307481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.307481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.721496 (E_RNA)
where:
Base-Base interactions energy: -1008.768
where: short stacking energy: -450.290
Base-Backbone interact. energy: -1.434
local terms energy: -431.518723
where:
bonds (distance) C4'-P energy: -77.906
bonds (distance) P-C4' energy: -72.269
flat angles C4'-P-C4' energy: -94.028
flat angles P-C4'-P energy: -58.496
tors. eta vs tors. theta energy: -128.820
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -1406.431197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.431197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.921102 (E_RNA)
where:
Base-Base interactions energy: -986.403
where: short stacking energy: -404.222
Base-Backbone interact. energy: -1.690
local terms energy: -420.828310
where:
bonds (distance) C4'-P energy: -81.257
bonds (distance) P-C4' energy: -93.460
flat angles C4'-P-C4' energy: -87.974
flat angles P-C4'-P energy: -56.150
tors. eta vs tors. theta energy: -101.987
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -1346.896735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.896735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.808238 (E_RNA)
where:
Base-Base interactions energy: -954.542
where: short stacking energy: -404.400
Base-Backbone interact. energy: -2.790
local terms energy: -391.476160
where:
bonds (distance) C4'-P energy: -52.497
bonds (distance) P-C4' energy: -82.530
flat angles C4'-P-C4' energy: -87.437
flat angles P-C4'-P energy: -59.910
tors. eta vs tors. theta energy: -109.103
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -1331.248551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.248551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.708025 (E_RNA)
where:
Base-Base interactions energy: -933.125
where: short stacking energy: -402.843
Base-Backbone interact. energy: -1.169
local terms energy: -401.413778
where:
bonds (distance) C4'-P energy: -82.955
bonds (distance) P-C4' energy: -71.886
flat angles C4'-P-C4' energy: -80.787
flat angles P-C4'-P energy: -59.386
tors. eta vs tors. theta energy: -106.399
Dist. restrs. and SS energy: 4.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -1275.043489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.043489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.114371 (E_RNA)
where:
Base-Base interactions energy: -885.911
where: short stacking energy: -369.143
Base-Backbone interact. energy: 1.117
local terms energy: -393.320607
where:
bonds (distance) C4'-P energy: -73.149
bonds (distance) P-C4' energy: -79.965
flat angles C4'-P-C4' energy: -88.254
flat angles P-C4'-P energy: -53.780
tors. eta vs tors. theta energy: -98.173
Dist. restrs. and SS energy: 3.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -1224.545720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.545720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.647151 (E_RNA)
where:
Base-Base interactions energy: -882.976
where: short stacking energy: -385.131
Base-Backbone interact. energy: -1.335
local terms energy: -343.335492
where:
bonds (distance) C4'-P energy: -60.613
bonds (distance) P-C4' energy: -63.768
flat angles C4'-P-C4' energy: -86.163
flat angles P-C4'-P energy: -41.524
tors. eta vs tors. theta energy: -91.267
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1697.535247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.535247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.304187 (E_RNA)
where:
Base-Base interactions energy: -1219.894
where: short stacking energy: -493.008
Base-Backbone interact. energy: 1.861
local terms energy: -480.270948
where:
bonds (distance) C4'-P energy: -89.727
bonds (distance) P-C4' energy: -80.412
flat angles C4'-P-C4' energy: -98.195
flat angles P-C4'-P energy: -71.469
tors. eta vs tors. theta energy: -140.467
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1594.200751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.200751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.674775 (E_RNA)
where:
Base-Base interactions energy: -1136.343
where: short stacking energy: -483.514
Base-Backbone interact. energy: -3.038
local terms energy: -457.293481
where:
bonds (distance) C4'-P energy: -74.010
bonds (distance) P-C4' energy: -88.567
flat angles C4'-P-C4' energy: -102.662
flat angles P-C4'-P energy: -61.926
tors. eta vs tors. theta energy: -130.129
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1616.922401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.922401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.944978 (E_RNA)
where:
Base-Base interactions energy: -1146.795
where: short stacking energy: -485.490
Base-Backbone interact. energy: 1.396
local terms energy: -473.545151
where:
bonds (distance) C4'-P energy: -74.380
bonds (distance) P-C4' energy: -89.456
flat angles C4'-P-C4' energy: -97.947
flat angles P-C4'-P energy: -63.679
tors. eta vs tors. theta energy: -148.084
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1547.714271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.714271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.666089 (E_RNA)
where:
Base-Base interactions energy: -1064.015
where: short stacking energy: -449.472
Base-Backbone interact. energy: -2.845
local terms energy: -482.806347
where:
bonds (distance) C4'-P energy: -84.390
bonds (distance) P-C4' energy: -90.343
flat angles C4'-P-C4' energy: -100.794
flat angles P-C4'-P energy: -66.892
tors. eta vs tors. theta energy: -140.387
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1468.432184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.432184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.046783 (E_RNA)
where:
Base-Base interactions energy: -998.785
where: short stacking energy: -439.073
Base-Backbone interact. energy: -1.133
local terms energy: -469.128184
where:
bonds (distance) C4'-P energy: -82.261
bonds (distance) P-C4' energy: -91.011
flat angles C4'-P-C4' energy: -106.400
flat angles P-C4'-P energy: -67.934
tors. eta vs tors. theta energy: -121.523
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -1402.362210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.362210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.230341 (E_RNA)
where:
Base-Base interactions energy: -972.481
where: short stacking energy: -430.451
Base-Backbone interact. energy: 1.219
local terms energy: -432.968530
where:
bonds (distance) C4'-P energy: -80.536
bonds (distance) P-C4' energy: -94.726
flat angles C4'-P-C4' energy: -96.392
flat angles P-C4'-P energy: -52.927
tors. eta vs tors. theta energy: -108.388
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -1333.619568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.619568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.332642 (E_RNA)
where:
Base-Base interactions energy: -933.603
where: short stacking energy: -386.713
Base-Backbone interact. energy: -0.634
local terms energy: -402.095499
where:
bonds (distance) C4'-P energy: -70.257
bonds (distance) P-C4' energy: -79.319
flat angles C4'-P-C4' energy: -86.864
flat angles P-C4'-P energy: -57.825
tors. eta vs tors. theta energy: -107.831
Dist. restrs. and SS energy: 2.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -1346.382306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.382306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.576762 (E_RNA)
where:
Base-Base interactions energy: -932.383
where: short stacking energy: -369.179
Base-Backbone interact. energy: -0.776
local terms energy: -415.418006
where:
bonds (distance) C4'-P energy: -73.964
bonds (distance) P-C4' energy: -77.800
flat angles C4'-P-C4' energy: -102.678
flat angles P-C4'-P energy: -59.595
tors. eta vs tors. theta energy: -101.382
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -1234.864927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.864927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.084812 (E_RNA)
where:
Base-Base interactions energy: -858.368
where: short stacking energy: -382.764
Base-Backbone interact. energy: 1.327
local terms energy: -385.044435
where:
bonds (distance) C4'-P energy: -69.972
bonds (distance) P-C4' energy: -71.962
flat angles C4'-P-C4' energy: -77.386
flat angles P-C4'-P energy: -66.649
tors. eta vs tors. theta energy: -99.075
Dist. restrs. and SS energy: 7.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -1229.201789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.201789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.727798 (E_RNA)
where:
Base-Base interactions energy: -868.511
where: short stacking energy: -357.417
Base-Backbone interact. energy: 1.609
local terms energy: -370.825099
where:
bonds (distance) C4'-P energy: -72.941
bonds (distance) P-C4' energy: -56.739
flat angles C4'-P-C4' energy: -86.057
flat angles P-C4'-P energy: -58.290
tors. eta vs tors. theta energy: -96.799
Dist. restrs. and SS energy: 8.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1698.005089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.005089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.786723 (E_RNA)
where:
Base-Base interactions energy: -1198.501
where: short stacking energy: -500.539
Base-Backbone interact. energy: -0.300
local terms energy: -499.985365
where:
bonds (distance) C4'-P energy: -85.031
bonds (distance) P-C4' energy: -94.406
flat angles C4'-P-C4' energy: -103.036
flat angles P-C4'-P energy: -71.726
tors. eta vs tors. theta energy: -145.787
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1638.062374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.062374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.598046 (E_RNA)
where:
Base-Base interactions energy: -1159.115
where: short stacking energy: -491.619
Base-Backbone interact. energy: -1.671
local terms energy: -477.811799
where:
bonds (distance) C4'-P energy: -86.228
bonds (distance) P-C4' energy: -88.100
flat angles C4'-P-C4' energy: -100.614
flat angles P-C4'-P energy: -64.036
tors. eta vs tors. theta energy: -138.834
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1576.704132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.930212 (E_RNA)
where:
Base-Base interactions energy: -1110.484
where: short stacking energy: -452.916
Base-Backbone interact. energy: -1.513
local terms energy: -465.933438
where:
bonds (distance) C4'-P energy: -84.915
bonds (distance) P-C4' energy: -87.998
flat angles C4'-P-C4' energy: -88.912
flat angles P-C4'-P energy: -71.208
tors. eta vs tors. theta energy: -132.901
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1562.582463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.582463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.573426 (E_RNA)
where:
Base-Base interactions energy: -1093.368
where: short stacking energy: -468.637
Base-Backbone interact. energy: -1.670
local terms energy: -469.535632
where:
bonds (distance) C4'-P energy: -78.850
bonds (distance) P-C4' energy: -73.377
flat angles C4'-P-C4' energy: -109.470
flat angles P-C4'-P energy: -66.431
tors. eta vs tors. theta energy: -141.408
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1424.800268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.800268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.410649 (E_RNA)
where:
Base-Base interactions energy: -968.633
where: short stacking energy: -404.702
Base-Backbone interact. energy: -1.689
local terms energy: -456.088908
where:
bonds (distance) C4'-P energy: -84.470
bonds (distance) P-C4' energy: -82.649
flat angles C4'-P-C4' energy: -97.432
flat angles P-C4'-P energy: -71.539
tors. eta vs tors. theta energy: -119.999
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -1399.960105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.960105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.920306 (E_RNA)
where:
Base-Base interactions energy: -986.425
where: short stacking energy: -427.170
Base-Backbone interact. energy: -0.696
local terms energy: -413.799340
where:
bonds (distance) C4'-P energy: -77.337
bonds (distance) P-C4' energy: -68.536
flat angles C4'-P-C4' energy: -89.552
flat angles P-C4'-P energy: -62.211
tors. eta vs tors. theta energy: -116.163
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -1363.196935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.196935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.880802 (E_RNA)
where:
Base-Base interactions energy: -950.601
where: short stacking energy: -403.051
Base-Backbone interact. energy: -2.674
local terms energy: -411.605897
where:
bonds (distance) C4'-P energy: -85.182
bonds (distance) P-C4' energy: -70.481
flat angles C4'-P-C4' energy: -91.260
flat angles P-C4'-P energy: -58.378
tors. eta vs tors. theta energy: -106.305
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -1285.017989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.017989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.959413 (E_RNA)
where:
Base-Base interactions energy: -912.681
where: short stacking energy: -371.705
Base-Backbone interact. energy: -2.320
local terms energy: -371.958464
where:
bonds (distance) C4'-P energy: -68.943
bonds (distance) P-C4' energy: -71.743
flat angles C4'-P-C4' energy: -82.694
flat angles P-C4'-P energy: -56.015
tors. eta vs tors. theta energy: -92.564
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -1293.162524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.162524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.652456 (E_RNA)
where:
Base-Base interactions energy: -901.085
where: short stacking energy: -394.002
Base-Backbone interact. energy: -0.595
local terms energy: -400.972246
where:
bonds (distance) C4'-P energy: -75.476
bonds (distance) P-C4' energy: -68.161
flat angles C4'-P-C4' energy: -88.584
flat angles P-C4'-P energy: -63.697
tors. eta vs tors. theta energy: -105.055
Dist. restrs. and SS energy: 9.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -1238.911072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.911072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.169630 (E_RNA)
where:
Base-Base interactions energy: -877.129
where: short stacking energy: -371.595
Base-Backbone interact. energy: 1.302
local terms energy: -374.342910
where:
bonds (distance) C4'-P energy: -68.116
bonds (distance) P-C4' energy: -66.836
flat angles C4'-P-C4' energy: -86.943
flat angles P-C4'-P energy: -60.054
tors. eta vs tors. theta energy: -92.394
Dist. restrs. and SS energy: 11.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1697.597491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.597491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.178957 (E_RNA)
where:
Base-Base interactions energy: -1183.942
where: short stacking energy: -511.072
Base-Backbone interact. energy: -1.644
local terms energy: -513.592638
where:
bonds (distance) C4'-P energy: -96.135
bonds (distance) P-C4' energy: -84.039
flat angles C4'-P-C4' energy: -105.502
flat angles P-C4'-P energy: -74.811
tors. eta vs tors. theta energy: -153.106
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1637.265932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.265932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.857652 (E_RNA)
where:
Base-Base interactions energy: -1151.690
where: short stacking energy: -508.184
Base-Backbone interact. energy: -0.019
local terms energy: -486.148317
where:
bonds (distance) C4'-P energy: -88.787
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -108.302
flat angles P-C4'-P energy: -76.910
tors. eta vs tors. theta energy: -145.347
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1567.328801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.328801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.270207 (E_RNA)
where:
Base-Base interactions energy: -1113.906
where: short stacking energy: -452.720
Base-Backbone interact. energy: -0.172
local terms energy: -456.192205
where:
bonds (distance) C4'-P energy: -86.154
bonds (distance) P-C4' energy: -81.836
flat angles C4'-P-C4' energy: -99.204
flat angles P-C4'-P energy: -60.594
tors. eta vs tors. theta energy: -128.404
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1573.817814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.817814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.499167 (E_RNA)
where:
Base-Base interactions energy: -1111.533
where: short stacking energy: -486.801
Base-Backbone interact. energy: -3.585
local terms energy: -461.381461
where:
bonds (distance) C4'-P energy: -81.147
bonds (distance) P-C4' energy: -74.295
flat angles C4'-P-C4' energy: -99.145
flat angles P-C4'-P energy: -69.125
tors. eta vs tors. theta energy: -137.670
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1472.703925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.703925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.866063 (E_RNA)
where:
Base-Base interactions energy: -1048.404
where: short stacking energy: -442.510
Base-Backbone interact. energy: 0.969
local terms energy: -427.430934
where:
bonds (distance) C4'-P energy: -85.035
bonds (distance) P-C4' energy: -64.899
flat angles C4'-P-C4' energy: -87.829
flat angles P-C4'-P energy: -58.750
tors. eta vs tors. theta energy: -130.918
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -1429.786516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.786516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.853138 (E_RNA)
where:
Base-Base interactions energy: -1006.556
where: short stacking energy: -423.938
Base-Backbone interact. energy: -0.880
local terms energy: -423.417294
where:
bonds (distance) C4'-P energy: -79.826
bonds (distance) P-C4' energy: -78.928
flat angles C4'-P-C4' energy: -85.588
flat angles P-C4'-P energy: -54.261
tors. eta vs tors. theta energy: -124.814
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -1364.462127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.462127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.016402 (E_RNA)
where:
Base-Base interactions energy: -966.310
where: short stacking energy: -409.572
Base-Backbone interact. energy: 3.067
local terms energy: -402.773009
where:
bonds (distance) C4'-P energy: -75.136
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -92.370
flat angles P-C4'-P energy: -63.680
tors. eta vs tors. theta energy: -108.341
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -1275.889030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.294962 (E_RNA)
where:
Base-Base interactions energy: -900.991
where: short stacking energy: -375.440
Base-Backbone interact. energy: 3.580
local terms energy: -381.883890
where:
bonds (distance) C4'-P energy: -57.581
bonds (distance) P-C4' energy: -90.304
flat angles C4'-P-C4' energy: -78.564
flat angles P-C4'-P energy: -62.631
tors. eta vs tors. theta energy: -92.803
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -1267.817996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.900518 (E_RNA)
where:
Base-Base interactions energy: -909.990
where: short stacking energy: -369.933
Base-Backbone interact. energy: 0.637
local terms energy: -361.548035
where:
bonds (distance) C4'-P energy: -67.019
bonds (distance) P-C4' energy: -65.407
flat angles C4'-P-C4' energy: -93.457
flat angles P-C4'-P energy: -44.489
tors. eta vs tors. theta energy: -91.175
Dist. restrs. and SS energy: 3.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -1194.648409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.081910 (E_RNA)
where:
Base-Base interactions energy: -845.661
where: short stacking energy: -357.533
Base-Backbone interact. energy: 1.363
local terms energy: -365.783528
where:
bonds (distance) C4'-P energy: -54.527
bonds (distance) P-C4' energy: -83.225
flat angles C4'-P-C4' energy: -96.093
flat angles P-C4'-P energy: -43.810
tors. eta vs tors. theta energy: -88.128
Dist. restrs. and SS energy: 15.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1683.816676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.699200 (E_RNA)
where:
Base-Base interactions energy: -1165.575
where: short stacking energy: -489.420
Base-Backbone interact. energy: -2.237
local terms energy: -517.887126
where:
bonds (distance) C4'-P energy: -91.083
bonds (distance) P-C4' energy: -88.428
flat angles C4'-P-C4' energy: -106.226
flat angles P-C4'-P energy: -81.102
tors. eta vs tors. theta energy: -151.048
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1643.596914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.596914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.000683 (E_RNA)
where:
Base-Base interactions energy: -1155.579
where: short stacking energy: -503.287
Base-Backbone interact. energy: -1.439
local terms energy: -487.982534
where:
bonds (distance) C4'-P energy: -74.810
bonds (distance) P-C4' energy: -90.370
flat angles C4'-P-C4' energy: -108.543
flat angles P-C4'-P energy: -58.881
tors. eta vs tors. theta energy: -155.378
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1593.485850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.444295 (E_RNA)
where:
Base-Base interactions energy: -1128.884
where: short stacking energy: -477.448
Base-Backbone interact. energy: -2.942
local terms energy: -463.617888
where:
bonds (distance) C4'-P energy: -79.168
bonds (distance) P-C4' energy: -81.703
flat angles C4'-P-C4' energy: -99.481
flat angles P-C4'-P energy: -57.589
tors. eta vs tors. theta energy: -145.678
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1561.825084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.825084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.171173 (E_RNA)
where:
Base-Base interactions energy: -1095.970
where: short stacking energy: -479.242
Base-Backbone interact. energy: -0.457
local terms energy: -467.744108
where:
bonds (distance) C4'-P energy: -84.473
bonds (distance) P-C4' energy: -77.463
flat angles C4'-P-C4' energy: -98.297
flat angles P-C4'-P energy: -69.381
tors. eta vs tors. theta energy: -138.130
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1491.271767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.271767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.373472 (E_RNA)
where:
Base-Base interactions energy: -1038.786
where: short stacking energy: -441.198
Base-Backbone interact. energy: -2.070
local terms energy: -452.517761
where:
bonds (distance) C4'-P energy: -74.884
bonds (distance) P-C4' energy: -79.343
flat angles C4'-P-C4' energy: -106.586
flat angles P-C4'-P energy: -61.822
tors. eta vs tors. theta energy: -129.882
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -1426.002476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1426.002476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.470724 (E_RNA)
where:
Base-Base interactions energy: -1022.149
where: short stacking energy: -421.797
Base-Backbone interact. energy: -2.108
local terms energy: -403.214414
where:
bonds (distance) C4'-P energy: -63.908
bonds (distance) P-C4' energy: -75.873
flat angles C4'-P-C4' energy: -93.925
flat angles P-C4'-P energy: -56.528
tors. eta vs tors. theta energy: -112.981
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -1341.693497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.693497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.549114 (E_RNA)
where:
Base-Base interactions energy: -935.535
where: short stacking energy: -399.653
Base-Backbone interact. energy: -3.700
local terms energy: -404.314136
where:
bonds (distance) C4'-P energy: -87.223
bonds (distance) P-C4' energy: -65.456
flat angles C4'-P-C4' energy: -82.884
flat angles P-C4'-P energy: -65.248
tors. eta vs tors. theta energy: -103.503
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -1353.880981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.880981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.603455 (E_RNA)
where:
Base-Base interactions energy: -958.575
where: short stacking energy: -410.198
Base-Backbone interact. energy: -0.674
local terms energy: -397.353695
where:
bonds (distance) C4'-P energy: -63.565
bonds (distance) P-C4' energy: -71.955
flat angles C4'-P-C4' energy: -90.920
flat angles P-C4'-P energy: -62.189
tors. eta vs tors. theta energy: -108.724
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -1284.025427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.025427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.978061 (E_RNA)
where:
Base-Base interactions energy: -931.719
where: short stacking energy: -375.499
Base-Backbone interact. energy: 0.232
local terms energy: -355.490931
where:
bonds (distance) C4'-P energy: -71.906
bonds (distance) P-C4' energy: -60.274
flat angles C4'-P-C4' energy: -76.503
flat angles P-C4'-P energy: -46.644
tors. eta vs tors. theta energy: -100.164
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -1245.677729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.677729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.912915 (E_RNA)
where:
Base-Base interactions energy: -882.550
where: short stacking energy: -362.885
Base-Backbone interact. energy: -1.710
local terms energy: -370.652661
where:
bonds (distance) C4'-P energy: -62.769
bonds (distance) P-C4' energy: -90.606
flat angles C4'-P-C4' energy: -75.240
flat angles P-C4'-P energy: -59.198
tors. eta vs tors. theta energy: -82.840
Dist. restrs. and SS energy: 9.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1712.869034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.869034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.270863 (E_RNA)
where:
Base-Base interactions energy: -1194.024
where: short stacking energy: -511.752
Base-Backbone interact. energy: -0.519
local terms energy: -519.727185
where:
bonds (distance) C4'-P energy: -97.322
bonds (distance) P-C4' energy: -88.238
flat angles C4'-P-C4' energy: -107.165
flat angles P-C4'-P energy: -66.380
tors. eta vs tors. theta energy: -160.622
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1650.951523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.951523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.803754 (E_RNA)
where:
Base-Base interactions energy: -1155.288
where: short stacking energy: -491.944
Base-Backbone interact. energy: 0.533
local terms energy: -498.048767
where:
bonds (distance) C4'-P energy: -76.927
bonds (distance) P-C4' energy: -90.394
flat angles C4'-P-C4' energy: -110.438
flat angles P-C4'-P energy: -75.327
tors. eta vs tors. theta energy: -144.963
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1575.991533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.475384 (E_RNA)
where:
Base-Base interactions energy: -1095.367
where: short stacking energy: -482.007
Base-Backbone interact. energy: -1.098
local terms energy: -481.009886
where:
bonds (distance) C4'-P energy: -89.506
bonds (distance) P-C4' energy: -81.589
flat angles C4'-P-C4' energy: -103.912
flat angles P-C4'-P energy: -65.010
tors. eta vs tors. theta energy: -140.993
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1546.091571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.091571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.586108 (E_RNA)
where:
Base-Base interactions energy: -1081.802
where: short stacking energy: -485.462
Base-Backbone interact. energy: -1.322
local terms energy: -465.462094
where:
bonds (distance) C4'-P energy: -81.514
bonds (distance) P-C4' energy: -79.757
flat angles C4'-P-C4' energy: -104.777
flat angles P-C4'-P energy: -64.086
tors. eta vs tors. theta energy: -135.329
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1494.308494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.308494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.342681 (E_RNA)
where:
Base-Base interactions energy: -1034.703
where: short stacking energy: -433.859
Base-Backbone interact. energy: -2.024
local terms energy: -460.615378
where:
bonds (distance) C4'-P energy: -87.311
bonds (distance) P-C4' energy: -84.914
flat angles C4'-P-C4' energy: -100.546
flat angles P-C4'-P energy: -62.325
tors. eta vs tors. theta energy: -125.519
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -1394.103287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.103287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.899228 (E_RNA)
where:
Base-Base interactions energy: -1002.767
where: short stacking energy: -413.449
Base-Backbone interact. energy: -2.481
local terms energy: -391.651937
where:
bonds (distance) C4'-P energy: -83.984
bonds (distance) P-C4' energy: -73.675
flat angles C4'-P-C4' energy: -85.154
flat angles P-C4'-P energy: -50.039
tors. eta vs tors. theta energy: -98.799
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -1372.325348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.976508 (E_RNA)
where:
Base-Base interactions energy: -939.131
where: short stacking energy: -407.728
Base-Backbone interact. energy: -0.497
local terms energy: -435.348271
where:
bonds (distance) C4'-P energy: -79.301
bonds (distance) P-C4' energy: -73.609
flat angles C4'-P-C4' energy: -105.235
flat angles P-C4'-P energy: -67.773
tors. eta vs tors. theta energy: -109.430
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -1353.054890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.054890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.095194 (E_RNA)
where:
Base-Base interactions energy: -950.402
where: short stacking energy: -403.914
Base-Backbone interact. energy: -0.213
local terms energy: -404.481012
where:
bonds (distance) C4'-P energy: -81.646
bonds (distance) P-C4' energy: -74.347
flat angles C4'-P-C4' energy: -82.964
flat angles P-C4'-P energy: -56.858
tors. eta vs tors. theta energy: -108.665
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -1286.450328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.450328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.866568 (E_RNA)
where:
Base-Base interactions energy: -924.331
where: short stacking energy: -380.884
Base-Backbone interact. energy: -1.567
local terms energy: -363.967952
where:
bonds (distance) C4'-P energy: -75.513
bonds (distance) P-C4' energy: -67.619
flat angles C4'-P-C4' energy: -81.380
flat angles P-C4'-P energy: -46.831
tors. eta vs tors. theta energy: -92.624
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -1205.447184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.447184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.114063 (E_RNA)
where:
Base-Base interactions energy: -858.871
where: short stacking energy: -351.705
Base-Backbone interact. energy: -0.296
local terms energy: -348.946439
where:
bonds (distance) C4'-P energy: -68.101
bonds (distance) P-C4' energy: -65.736
flat angles C4'-P-C4' energy: -84.784
flat angles P-C4'-P energy: -50.642
tors. eta vs tors. theta energy: -79.683
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1724.511045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.511045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.983437 (E_RNA)
where:
Base-Base interactions energy: -1192.937
where: short stacking energy: -511.623
Base-Backbone interact. energy: -2.008
local terms energy: -531.038333
where:
bonds (distance) C4'-P energy: -97.758
bonds (distance) P-C4' energy: -96.908
flat angles C4'-P-C4' energy: -113.065
flat angles P-C4'-P energy: -72.893
tors. eta vs tors. theta energy: -150.415
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1663.136783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.136783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.148937 (E_RNA)
where:
Base-Base interactions energy: -1162.654
where: short stacking energy: -490.532
Base-Backbone interact. energy: -0.223
local terms energy: -502.271810
where:
bonds (distance) C4'-P energy: -79.633
bonds (distance) P-C4' energy: -100.665
flat angles C4'-P-C4' energy: -105.554
flat angles P-C4'-P energy: -70.414
tors. eta vs tors. theta energy: -146.006
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1606.610033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.610033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.774611 (E_RNA)
where:
Base-Base interactions energy: -1129.666
where: short stacking energy: -485.843
Base-Backbone interact. energy: -0.224
local terms energy: -477.885045
where:
bonds (distance) C4'-P energy: -90.910
bonds (distance) P-C4' energy: -85.480
flat angles C4'-P-C4' energy: -102.521
flat angles P-C4'-P energy: -68.432
tors. eta vs tors. theta energy: -130.542
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1542.978916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.978916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.002683 (E_RNA)
where:
Base-Base interactions energy: -1095.415
where: short stacking energy: -444.115
Base-Backbone interact. energy: -1.195
local terms energy: -447.393244
where:
bonds (distance) C4'-P energy: -79.724
bonds (distance) P-C4' energy: -84.237
flat angles C4'-P-C4' energy: -95.566
flat angles P-C4'-P energy: -62.515
tors. eta vs tors. theta energy: -125.352
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1478.889854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.889854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.652130 (E_RNA)
where:
Base-Base interactions energy: -1014.343
where: short stacking energy: -435.223
Base-Backbone interact. energy: -2.496
local terms energy: -463.813464
where:
bonds (distance) C4'-P energy: -83.960
bonds (distance) P-C4' energy: -84.362
flat angles C4'-P-C4' energy: -96.253
flat angles P-C4'-P energy: -65.746
tors. eta vs tors. theta energy: -133.493
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -1394.452688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.452688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.612704 (E_RNA)
where:
Base-Base interactions energy: -964.545
where: short stacking energy: -424.072
Base-Backbone interact. energy: 1.635
local terms energy: -434.702461
where:
bonds (distance) C4'-P energy: -85.989
bonds (distance) P-C4' energy: -77.671
flat angles C4'-P-C4' energy: -91.151
flat angles P-C4'-P energy: -68.693
tors. eta vs tors. theta energy: -111.199
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -1313.849629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.094361 (E_RNA)
where:
Base-Base interactions energy: -918.826
where: short stacking energy: -374.275
Base-Backbone interact. energy: 1.043
local terms energy: -399.310883
where:
bonds (distance) C4'-P energy: -72.767
bonds (distance) P-C4' energy: -73.528
flat angles C4'-P-C4' energy: -96.794
flat angles P-C4'-P energy: -50.699
tors. eta vs tors. theta energy: -105.522
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -1344.179829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.179829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.497086 (E_RNA)
where:
Base-Base interactions energy: -955.687
where: short stacking energy: -388.386
Base-Backbone interact. energy: 0.252
local terms energy: -391.061184
where:
bonds (distance) C4'-P energy: -71.079
bonds (distance) P-C4' energy: -74.404
flat angles C4'-P-C4' energy: -85.645
flat angles P-C4'-P energy: -52.091
tors. eta vs tors. theta energy: -107.842
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -1296.931662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.931662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.421298 (E_RNA)
where:
Base-Base interactions energy: -912.227
where: short stacking energy: -383.204
Base-Backbone interact. energy: -0.757
local terms energy: -386.437395
where:
bonds (distance) C4'-P energy: -73.489
bonds (distance) P-C4' energy: -78.186
flat angles C4'-P-C4' energy: -87.588
flat angles P-C4'-P energy: -48.107
tors. eta vs tors. theta energy: -99.068
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -1201.488703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.488703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.879175 (E_RNA)
where:
Base-Base interactions energy: -867.536
where: short stacking energy: -352.262
Base-Backbone interact. energy: -1.452
local terms energy: -340.890898
where:
bonds (distance) C4'-P energy: -67.580
bonds (distance) P-C4' energy: -82.509
flat angles C4'-P-C4' energy: -59.950
flat angles P-C4'-P energy: -49.892
tors. eta vs tors. theta energy: -80.959
Dist. restrs. and SS energy: 8.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1718.229530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.229530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.126215 (E_RNA)
where:
Base-Base interactions energy: -1201.682
where: short stacking energy: -532.062
Base-Backbone interact. energy: -1.310
local terms energy: -516.134777
where:
bonds (distance) C4'-P energy: -94.889
bonds (distance) P-C4' energy: -86.233
flat angles C4'-P-C4' energy: -112.577
flat angles P-C4'-P energy: -67.039
tors. eta vs tors. theta energy: -155.396
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1677.782235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.782235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.195136 (E_RNA)
where:
Base-Base interactions energy: -1149.265
where: short stacking energy: -483.441
Base-Backbone interact. energy: -3.336
local terms energy: -526.593635
where:
bonds (distance) C4'-P energy: -95.203
bonds (distance) P-C4' energy: -103.131
flat angles C4'-P-C4' energy: -102.411
flat angles P-C4'-P energy: -78.013
tors. eta vs tors. theta energy: -147.836
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1559.194087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.194087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.304239 (E_RNA)
where:
Base-Base interactions energy: -1099.839
where: short stacking energy: -466.051
Base-Backbone interact. energy: -0.780
local terms energy: -460.685634
where:
bonds (distance) C4'-P energy: -84.143
bonds (distance) P-C4' energy: -89.670
flat angles C4'-P-C4' energy: -103.553
flat angles P-C4'-P energy: -57.668
tors. eta vs tors. theta energy: -125.651
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1524.381109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.381109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.679495 (E_RNA)
where:
Base-Base interactions energy: -1072.693
where: short stacking energy: -451.459
Base-Backbone interact. energy: -0.687
local terms energy: -452.300066
where:
bonds (distance) C4'-P energy: -85.131
bonds (distance) P-C4' energy: -74.183
flat angles C4'-P-C4' energy: -98.093
flat angles P-C4'-P energy: -65.066
tors. eta vs tors. theta energy: -129.828
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1459.096625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.096625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.905165 (E_RNA)
where:
Base-Base interactions energy: -1021.171
where: short stacking energy: -436.570
Base-Backbone interact. energy: -2.997
local terms energy: -436.736791
where:
bonds (distance) C4'-P energy: -79.834
bonds (distance) P-C4' energy: -81.207
flat angles C4'-P-C4' energy: -91.263
flat angles P-C4'-P energy: -57.202
tors. eta vs tors. theta energy: -127.230
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -1401.128769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.128769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.146595 (E_RNA)
where:
Base-Base interactions energy: -978.204
where: short stacking energy: -407.785
Base-Backbone interact. energy: -3.293
local terms energy: -421.649101
where:
bonds (distance) C4'-P energy: -83.299
bonds (distance) P-C4' energy: -79.664
flat angles C4'-P-C4' energy: -83.759
flat angles P-C4'-P energy: -63.042
tors. eta vs tors. theta energy: -111.885
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -1386.571485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.571485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.628871 (E_RNA)
where:
Base-Base interactions energy: -973.328
where: short stacking energy: -402.254
Base-Backbone interact. energy: -1.663
local terms energy: -414.638465
where:
bonds (distance) C4'-P energy: -85.619
bonds (distance) P-C4' energy: -76.455
flat angles C4'-P-C4' energy: -98.104
flat angles P-C4'-P energy: -36.958
tors. eta vs tors. theta energy: -117.501
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -1298.381444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.381444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.462139 (E_RNA)
where:
Base-Base interactions energy: -887.413
where: short stacking energy: -382.222
Base-Backbone interact. energy: 1.618
local terms energy: -415.666939
where:
bonds (distance) C4'-P energy: -72.909
bonds (distance) P-C4' energy: -71.146
flat angles C4'-P-C4' energy: -86.238
flat angles P-C4'-P energy: -61.805
tors. eta vs tors. theta energy: -123.570
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -1301.544229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.544229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.549271 (E_RNA)
where:
Base-Base interactions energy: -892.821
where: short stacking energy: -374.424
Base-Backbone interact. energy: -2.431
local terms energy: -410.297464
where:
bonds (distance) C4'-P energy: -80.966
bonds (distance) P-C4' energy: -91.174
flat angles C4'-P-C4' energy: -79.094
flat angles P-C4'-P energy: -56.800
tors. eta vs tors. theta energy: -102.264
Dist. restrs. and SS energy: 4.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -1180.302936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.302936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.247043 (E_RNA)
where:
Base-Base interactions energy: -839.163
where: short stacking energy: -349.821
Base-Backbone interact. energy: -1.213
local terms energy: -344.871161
where:
bonds (distance) C4'-P energy: -70.173
bonds (distance) P-C4' energy: -64.209
flat angles C4'-P-C4' energy: -74.479
flat angles P-C4'-P energy: -45.139
tors. eta vs tors. theta energy: -90.871
Dist. restrs. and SS energy: 4.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1702.343451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.343451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.199558 (E_RNA)
where:
Base-Base interactions energy: -1209.947
where: short stacking energy: -541.503
Base-Backbone interact. energy: -1.755
local terms energy: -491.497805
where:
bonds (distance) C4'-P energy: -93.377
bonds (distance) P-C4' energy: -82.582
flat angles C4'-P-C4' energy: -96.486
flat angles P-C4'-P energy: -64.034
tors. eta vs tors. theta energy: -155.019
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1664.076328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.076328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.479858 (E_RNA)
where:
Base-Base interactions energy: -1163.433
where: short stacking energy: -491.831
Base-Backbone interact. energy: 0.206
local terms energy: -502.252732
where:
bonds (distance) C4'-P energy: -92.282
bonds (distance) P-C4' energy: -79.593
flat angles C4'-P-C4' energy: -104.214
flat angles P-C4'-P energy: -77.732
tors. eta vs tors. theta energy: -148.432
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1568.904286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.904286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.803673 (E_RNA)
where:
Base-Base interactions energy: -1092.498
where: short stacking energy: -478.593
Base-Backbone interact. energy: -0.826
local terms energy: -477.479617
where:
bonds (distance) C4'-P energy: -81.886
bonds (distance) P-C4' energy: -87.876
flat angles C4'-P-C4' energy: -94.675
flat angles P-C4'-P energy: -64.719
tors. eta vs tors. theta energy: -148.324
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1521.044791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.044791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.440728 (E_RNA)
where:
Base-Base interactions energy: -1070.975
where: short stacking energy: -452.130
Base-Backbone interact. energy: -1.602
local terms energy: -449.864183
where:
bonds (distance) C4'-P energy: -92.069
bonds (distance) P-C4' energy: -82.862
flat angles C4'-P-C4' energy: -92.474
flat angles P-C4'-P energy: -58.159
tors. eta vs tors. theta energy: -124.300
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1467.378941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.378941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.678422 (E_RNA)
where:
Base-Base interactions energy: -1012.433
where: short stacking energy: -431.925
Base-Backbone interact. energy: -0.621
local terms energy: -458.625022
where:
bonds (distance) C4'-P energy: -80.584
bonds (distance) P-C4' energy: -90.407
flat angles C4'-P-C4' energy: -94.327
flat angles P-C4'-P energy: -67.888
tors. eta vs tors. theta energy: -125.419
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -1440.097180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.097180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.243399 (E_RNA)
where:
Base-Base interactions energy: -1015.841
where: short stacking energy: -400.526
Base-Backbone interact. energy: 0.454
local terms energy: -425.856220
where:
bonds (distance) C4'-P energy: -80.922
bonds (distance) P-C4' energy: -86.702
flat angles C4'-P-C4' energy: -88.591
flat angles P-C4'-P energy: -64.568
tors. eta vs tors. theta energy: -105.073
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -1362.573805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.573805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.359414 (E_RNA)
where:
Base-Base interactions energy: -978.307
where: short stacking energy: -405.792
Base-Backbone interact. energy: 1.178
local terms energy: -387.229863
where:
bonds (distance) C4'-P energy: -67.198
bonds (distance) P-C4' energy: -76.521
flat angles C4'-P-C4' energy: -89.549
flat angles P-C4'-P energy: -48.661
tors. eta vs tors. theta energy: -105.301
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -1334.148056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.148056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.000580 (E_RNA)
where:
Base-Base interactions energy: -944.848
where: short stacking energy: -399.772
Base-Backbone interact. energy: -2.464
local terms energy: -390.687965
where:
bonds (distance) C4'-P energy: -67.903
bonds (distance) P-C4' energy: -74.938
flat angles C4'-P-C4' energy: -83.933
flat angles P-C4'-P energy: -60.350
tors. eta vs tors. theta energy: -103.564
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -1281.350978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.350978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.116396 (E_RNA)
where:
Base-Base interactions energy: -899.216
where: short stacking energy: -377.186
Base-Backbone interact. energy: -1.437
local terms energy: -382.463082
where:
bonds (distance) C4'-P energy: -54.916
bonds (distance) P-C4' energy: -82.871
flat angles C4'-P-C4' energy: -78.958
flat angles P-C4'-P energy: -62.621
tors. eta vs tors. theta energy: -103.097
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -1251.639198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.639198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.389477 (E_RNA)
where:
Base-Base interactions energy: -864.951
where: short stacking energy: -364.376
Base-Backbone interact. energy: -2.063
local terms energy: -387.375256
where:
bonds (distance) C4'-P energy: -71.939
bonds (distance) P-C4' energy: -74.898
flat angles C4'-P-C4' energy: -84.885
flat angles P-C4'-P energy: -60.849
tors. eta vs tors. theta energy: -94.804
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1681.317525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.317525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.557705 (E_RNA)
where:
Base-Base interactions energy: -1164.988
where: short stacking energy: -507.027
Base-Backbone interact. energy: -3.352
local terms energy: -514.218071
where:
bonds (distance) C4'-P energy: -88.000
bonds (distance) P-C4' energy: -98.236
flat angles C4'-P-C4' energy: -104.711
flat angles P-C4'-P energy: -70.653
tors. eta vs tors. theta energy: -152.619
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1661.335610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.335610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.471776 (E_RNA)
where:
Base-Base interactions energy: -1180.566
where: short stacking energy: -499.554
Base-Backbone interact. energy: 0.108
local terms energy: -482.013988
where:
bonds (distance) C4'-P energy: -88.785
bonds (distance) P-C4' energy: -75.826
flat angles C4'-P-C4' energy: -100.561
flat angles P-C4'-P energy: -75.286
tors. eta vs tors. theta energy: -141.555
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1577.323493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.323493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.963196 (E_RNA)
where:
Base-Base interactions energy: -1108.393
where: short stacking energy: -475.115
Base-Backbone interact. energy: -1.688
local terms energy: -468.881417
where:
bonds (distance) C4'-P energy: -79.788
bonds (distance) P-C4' energy: -90.968
flat angles C4'-P-C4' energy: -93.111
flat angles P-C4'-P energy: -63.144
tors. eta vs tors. theta energy: -141.870
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1536.834196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.834196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.010189 (E_RNA)
where:
Base-Base interactions energy: -1093.807
where: short stacking energy: -479.630
Base-Backbone interact. energy: -2.101
local terms energy: -445.102210
where:
bonds (distance) C4'-P energy: -67.775
bonds (distance) P-C4' energy: -83.985
flat angles C4'-P-C4' energy: -97.860
flat angles P-C4'-P energy: -68.120
tors. eta vs tors. theta energy: -127.362
Dist. restrs. and SS energy: 4.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1508.844505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.844505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1510.433490 (E_RNA)
where:
Base-Base interactions energy: -1059.667
where: short stacking energy: -453.463
Base-Backbone interact. energy: 0.038
local terms energy: -450.804602
where:
bonds (distance) C4'-P energy: -86.066
bonds (distance) P-C4' energy: -81.994
flat angles C4'-P-C4' energy: -85.548
flat angles P-C4'-P energy: -66.606
tors. eta vs tors. theta energy: -130.590
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -1425.300243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.300243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.719029 (E_RNA)
where:
Base-Base interactions energy: -994.729
where: short stacking energy: -437.254
Base-Backbone interact. energy: -0.173
local terms energy: -432.816802
where:
bonds (distance) C4'-P energy: -77.891
bonds (distance) P-C4' energy: -75.759
flat angles C4'-P-C4' energy: -103.815
flat angles P-C4'-P energy: -58.451
tors. eta vs tors. theta energy: -116.901
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -1366.043684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.043684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.179395 (E_RNA)
where:
Base-Base interactions energy: -989.307
where: short stacking energy: -424.696
Base-Backbone interact. energy: -0.921
local terms energy: -376.952139
where:
bonds (distance) C4'-P energy: -63.053
bonds (distance) P-C4' energy: -77.736
flat angles C4'-P-C4' energy: -85.158
flat angles P-C4'-P energy: -40.007
tors. eta vs tors. theta energy: -110.998
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -1327.725283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.055976 (E_RNA)
where:
Base-Base interactions energy: -943.162
where: short stacking energy: -407.634
Base-Backbone interact. energy: -0.810
local terms energy: -386.084210
where:
bonds (distance) C4'-P energy: -75.236
bonds (distance) P-C4' energy: -69.252
flat angles C4'-P-C4' energy: -87.989
flat angles P-C4'-P energy: -44.219
tors. eta vs tors. theta energy: -109.388
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -1262.888788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.888788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.988832 (E_RNA)
where:
Base-Base interactions energy: -897.079
where: short stacking energy: -354.089
Base-Backbone interact. energy: 2.193
local terms energy: -370.102803
where:
bonds (distance) C4'-P energy: -69.155
bonds (distance) P-C4' energy: -78.159
flat angles C4'-P-C4' energy: -72.163
flat angles P-C4'-P energy: -57.011
tors. eta vs tors. theta energy: -93.615
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -1225.369536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.369536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.207539 (E_RNA)
where:
Base-Base interactions energy: -855.556
where: short stacking energy: -363.985
Base-Backbone interact. energy: 0.949
local terms energy: -376.600412
where:
bonds (distance) C4'-P energy: -74.844
bonds (distance) P-C4' energy: -79.404
flat angles C4'-P-C4' energy: -82.515
flat angles P-C4'-P energy: -50.934
tors. eta vs tors. theta energy: -88.903
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1697.409850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.409850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.136334 (E_RNA)
where:
Base-Base interactions energy: -1176.806
where: short stacking energy: -502.098
Base-Backbone interact. energy: -3.344
local terms energy: -518.986076
where:
bonds (distance) C4'-P energy: -90.219
bonds (distance) P-C4' energy: -100.441
flat angles C4'-P-C4' energy: -109.624
flat angles P-C4'-P energy: -69.713
tors. eta vs tors. theta energy: -148.989
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1632.596823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.596823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.884661 (E_RNA)
where:
Base-Base interactions energy: -1157.207
where: short stacking energy: -481.517
Base-Backbone interact. energy: -0.842
local terms energy: -476.835122
where:
bonds (distance) C4'-P energy: -89.861
bonds (distance) P-C4' energy: -86.582
flat angles C4'-P-C4' energy: -102.777
flat angles P-C4'-P energy: -65.796
tors. eta vs tors. theta energy: -131.820
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1562.488483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.488483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.764662 (E_RNA)
where:
Base-Base interactions energy: -1095.942
where: short stacking energy: -475.855
Base-Backbone interact. energy: -0.239
local terms energy: -468.583934
where:
bonds (distance) C4'-P energy: -85.917
bonds (distance) P-C4' energy: -83.984
flat angles C4'-P-C4' energy: -104.098
flat angles P-C4'-P energy: -57.391
tors. eta vs tors. theta energy: -137.193
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1555.302206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.302206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.331260 (E_RNA)
where:
Base-Base interactions energy: -1114.698
where: short stacking energy: -464.093
Base-Backbone interact. energy: -0.780
local terms energy: -441.852823
where:
bonds (distance) C4'-P energy: -69.258
bonds (distance) P-C4' energy: -90.171
flat angles C4'-P-C4' energy: -90.414
flat angles P-C4'-P energy: -55.616
tors. eta vs tors. theta energy: -136.393
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1504.294394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.294394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.510543 (E_RNA)
where:
Base-Base interactions energy: -1066.336
where: short stacking energy: -469.421
Base-Backbone interact. energy: 1.462
local terms energy: -440.637403
where:
bonds (distance) C4'-P energy: -78.333
bonds (distance) P-C4' energy: -81.700
flat angles C4'-P-C4' energy: -97.317
flat angles P-C4'-P energy: -57.519
tors. eta vs tors. theta energy: -125.769
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -1451.176860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.176860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.262608 (E_RNA)
where:
Base-Base interactions energy: -1000.180
where: short stacking energy: -426.919
Base-Backbone interact. energy: -2.756
local terms energy: -449.326868
where:
bonds (distance) C4'-P energy: -79.785
bonds (distance) P-C4' energy: -93.233
flat angles C4'-P-C4' energy: -96.122
flat angles P-C4'-P energy: -60.266
tors. eta vs tors. theta energy: -119.921
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -1348.631805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.631805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.927587 (E_RNA)
where:
Base-Base interactions energy: -992.920
where: short stacking energy: -412.219
Base-Backbone interact. energy: -1.045
local terms energy: -363.962731
where:
bonds (distance) C4'-P energy: -51.365
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -90.273
flat angles P-C4'-P energy: -53.714
tors. eta vs tors. theta energy: -98.771
Dist. restrs. and SS energy: 9.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -1298.273990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.273990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.381667 (E_RNA)
where:
Base-Base interactions energy: -938.113
where: short stacking energy: -392.214
Base-Backbone interact. energy: -0.772
local terms energy: -361.497029
where:
bonds (distance) C4'-P energy: -56.904
bonds (distance) P-C4' energy: -74.134
flat angles C4'-P-C4' energy: -74.065
flat angles P-C4'-P energy: -54.927
tors. eta vs tors. theta energy: -101.467
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -1249.982852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.982852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.521659 (E_RNA)
where:
Base-Base interactions energy: -889.718
where: short stacking energy: -359.497
Base-Backbone interact. energy: -2.196
local terms energy: -361.607648
where:
bonds (distance) C4'-P energy: -55.821
bonds (distance) P-C4' energy: -67.631
flat angles C4'-P-C4' energy: -84.317
flat angles P-C4'-P energy: -58.167
tors. eta vs tors. theta energy: -95.672
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -1218.843032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.843032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.671697 (E_RNA)
where:
Base-Base interactions energy: -888.154
where: short stacking energy: -364.870
Base-Backbone interact. energy: -3.070
local terms energy: -335.446819
where:
bonds (distance) C4'-P energy: -58.538
bonds (distance) P-C4' energy: -69.979
flat angles C4'-P-C4' energy: -77.670
flat angles P-C4'-P energy: -42.760
tors. eta vs tors. theta energy: -86.500
Dist. restrs. and SS energy: 7.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1702.985290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.985290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.928739 (E_RNA)
where:
Base-Base interactions energy: -1224.057
where: short stacking energy: -513.020
Base-Backbone interact. energy: 0.626
local terms energy: -481.497753
where:
bonds (distance) C4'-P energy: -75.289
bonds (distance) P-C4' energy: -92.877
flat angles C4'-P-C4' energy: -105.344
flat angles P-C4'-P energy: -63.384
tors. eta vs tors. theta energy: -144.603
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1644.510030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.510030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.991041 (E_RNA)
where:
Base-Base interactions energy: -1148.089
where: short stacking energy: -513.234
Base-Backbone interact. energy: 0.344
local terms energy: -498.245465
where:
bonds (distance) C4'-P energy: -82.961
bonds (distance) P-C4' energy: -103.952
flat angles C4'-P-C4' energy: -102.875
flat angles P-C4'-P energy: -62.418
tors. eta vs tors. theta energy: -146.039
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1597.535079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.535079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.779676 (E_RNA)
where:
Base-Base interactions energy: -1118.473
where: short stacking energy: -489.595
Base-Backbone interact. energy: -0.355
local terms energy: -481.951360
where:
bonds (distance) C4'-P energy: -99.984
bonds (distance) P-C4' energy: -90.009
flat angles C4'-P-C4' energy: -97.176
flat angles P-C4'-P energy: -50.648
tors. eta vs tors. theta energy: -144.134
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1529.873466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.873466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.930321 (E_RNA)
where:
Base-Base interactions energy: -1086.740
where: short stacking energy: -465.287
Base-Backbone interact. energy: 1.890
local terms energy: -447.080478
where:
bonds (distance) C4'-P energy: -74.273
bonds (distance) P-C4' energy: -76.315
flat angles C4'-P-C4' energy: -104.694
flat angles P-C4'-P energy: -62.076
tors. eta vs tors. theta energy: -129.722
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1484.842656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.842656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.247998 (E_RNA)
where:
Base-Base interactions energy: -1053.932
where: short stacking energy: -446.337
Base-Backbone interact. energy: -0.770
local terms energy: -431.546130
where:
bonds (distance) C4'-P energy: -86.189
bonds (distance) P-C4' energy: -77.875
flat angles C4'-P-C4' energy: -88.183
flat angles P-C4'-P energy: -62.050
tors. eta vs tors. theta energy: -117.249
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1428.344806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.344806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.244029 (E_RNA)
where:
Base-Base interactions energy: -1002.818
where: short stacking energy: -411.143
Base-Backbone interact. energy: 0.868
local terms energy: -428.294366
where:
bonds (distance) C4'-P energy: -68.487
bonds (distance) P-C4' energy: -93.717
flat angles C4'-P-C4' energy: -86.505
flat angles P-C4'-P energy: -59.231
tors. eta vs tors. theta energy: -120.354
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -1371.747057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.747057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.465014 (E_RNA)
where:
Base-Base interactions energy: -980.568
where: short stacking energy: -404.035
Base-Backbone interact. energy: 2.482
local terms energy: -395.378695
where:
bonds (distance) C4'-P energy: -65.337
bonds (distance) P-C4' energy: -77.495
flat angles C4'-P-C4' energy: -93.724
flat angles P-C4'-P energy: -66.699
tors. eta vs tors. theta energy: -92.124
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -1323.066491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.169973 (E_RNA)
where:
Base-Base interactions energy: -950.687
where: short stacking energy: -405.513
Base-Backbone interact. energy: -0.508
local terms energy: -374.975140
where:
bonds (distance) C4'-P energy: -64.804
bonds (distance) P-C4' energy: -79.174
flat angles C4'-P-C4' energy: -75.492
flat angles P-C4'-P energy: -53.691
tors. eta vs tors. theta energy: -101.814
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -1272.423348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.423348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.314815 (E_RNA)
where:
Base-Base interactions energy: -883.887
where: short stacking energy: -360.215
Base-Backbone interact. energy: -0.153
local terms energy: -396.275110
where:
bonds (distance) C4'-P energy: -59.610
bonds (distance) P-C4' energy: -69.967
flat angles C4'-P-C4' energy: -94.742
flat angles P-C4'-P energy: -64.416
tors. eta vs tors. theta energy: -107.541
Dist. restrs. and SS energy: 7.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -1241.694341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.694341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.732126 (E_RNA)
where:
Base-Base interactions energy: -886.848
where: short stacking energy: -350.599
Base-Backbone interact. energy: 2.411
local terms energy: -360.295239
where:
bonds (distance) C4'-P energy: -67.911
bonds (distance) P-C4' energy: -70.377
flat angles C4'-P-C4' energy: -81.032
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -90.773
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1716.561808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.561808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.067151 (E_RNA)
where:
Base-Base interactions energy: -1205.017
where: short stacking energy: -496.305
Base-Backbone interact. energy: -2.624
local terms energy: -510.426638
where:
bonds (distance) C4'-P energy: -77.871
bonds (distance) P-C4' energy: -94.332
flat angles C4'-P-C4' energy: -113.903
flat angles P-C4'-P energy: -78.758
tors. eta vs tors. theta energy: -145.563
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1642.947745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.947745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.112761 (E_RNA)
where:
Base-Base interactions energy: -1147.849
where: short stacking energy: -497.838
Base-Backbone interact. energy: 0.712
local terms energy: -497.976187
where:
bonds (distance) C4'-P energy: -90.142
bonds (distance) P-C4' energy: -77.632
flat angles C4'-P-C4' energy: -111.981
flat angles P-C4'-P energy: -71.859
tors. eta vs tors. theta energy: -146.361
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1568.481939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.481939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.328089 (E_RNA)
where:
Base-Base interactions energy: -1109.391
where: short stacking energy: -462.305
Base-Backbone interact. energy: -2.659
local terms energy: -459.278608
where:
bonds (distance) C4'-P energy: -91.511
bonds (distance) P-C4' energy: -86.996
flat angles C4'-P-C4' energy: -96.097
flat angles P-C4'-P energy: -61.483
tors. eta vs tors. theta energy: -123.192
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1580.656295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.656295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.756412 (E_RNA)
where:
Base-Base interactions energy: -1114.682
where: short stacking energy: -471.502
Base-Backbone interact. energy: -1.869
local terms energy: -466.205764
where:
bonds (distance) C4'-P energy: -85.490
bonds (distance) P-C4' energy: -85.934
flat angles C4'-P-C4' energy: -92.431
flat angles P-C4'-P energy: -65.030
tors. eta vs tors. theta energy: -137.321
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -1490.123024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.123024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.686848 (E_RNA)
where:
Base-Base interactions energy: -1050.695
where: short stacking energy: -444.299
Base-Backbone interact. energy: -1.826
local terms energy: -439.165392
where:
bonds (distance) C4'-P energy: -64.558
bonds (distance) P-C4' energy: -84.745
flat angles C4'-P-C4' energy: -99.008
flat angles P-C4'-P energy: -68.643
tors. eta vs tors. theta energy: -122.211
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -1406.224039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.224039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.403556 (E_RNA)
where:
Base-Base interactions energy: -1012.825
where: short stacking energy: -416.769
Base-Backbone interact. energy: -0.858
local terms energy: -393.721181
where:
bonds (distance) C4'-P energy: -54.581
bonds (distance) P-C4' energy: -75.978
flat angles C4'-P-C4' energy: -95.650
flat angles P-C4'-P energy: -55.487
tors. eta vs tors. theta energy: -112.025
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -1353.180530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.847271 (E_RNA)
where:
Base-Base interactions energy: -934.068
where: short stacking energy: -393.263
Base-Backbone interact. energy: 1.966
local terms energy: -427.745089
where:
bonds (distance) C4'-P energy: -82.411
bonds (distance) P-C4' energy: -74.881
flat angles C4'-P-C4' energy: -105.563
flat angles P-C4'-P energy: -64.929
tors. eta vs tors. theta energy: -99.962
Dist. restrs. and SS energy: 6.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -1332.439172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.439172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.157248 (E_RNA)
where:
Base-Base interactions energy: -952.049
where: short stacking energy: -405.542
Base-Backbone interact. energy: -1.931
local terms energy: -381.177577
where:
bonds (distance) C4'-P energy: -75.103
bonds (distance) P-C4' energy: -62.161
flat angles C4'-P-C4' energy: -84.392
flat angles P-C4'-P energy: -40.779
tors. eta vs tors. theta energy: -118.744
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -1252.111764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.111764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.871840 (E_RNA)
where:
Base-Base interactions energy: -879.481
where: short stacking energy: -367.765
Base-Backbone interact. energy: 7.746
local terms energy: -385.136996
where:
bonds (distance) C4'-P energy: -70.995
bonds (distance) P-C4' energy: -77.541
flat angles C4'-P-C4' energy: -83.214
flat angles P-C4'-P energy: -68.357
tors. eta vs tors. theta energy: -85.030
Dist. restrs. and SS energy: 4.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -1244.601840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.601840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.484365 (E_RNA)
where:
Base-Base interactions energy: -892.432
where: short stacking energy: -361.935
Base-Backbone interact. energy: -2.462
local terms energy: -354.590885
where:
bonds (distance) C4'-P energy: -63.403
bonds (distance) P-C4' energy: -75.380
flat angles C4'-P-C4' energy: -79.556
flat angles P-C4'-P energy: -42.635
tors. eta vs tors. theta energy: -93.617
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1719.401254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.401254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.302635 (E_RNA)
where:
Base-Base interactions energy: -1197.583
where: short stacking energy: -503.420
Base-Backbone interact. energy: -2.355
local terms energy: -521.363993
where:
bonds (distance) C4'-P energy: -93.536
bonds (distance) P-C4' energy: -100.896
flat angles C4'-P-C4' energy: -107.136
flat angles P-C4'-P energy: -68.972
tors. eta vs tors. theta energy: -150.824
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1650.255559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.255559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.017827 (E_RNA)
where:
Base-Base interactions energy: -1165.301
where: short stacking energy: -484.175
Base-Backbone interact. energy: -4.241
local terms energy: -482.476456
where:
bonds (distance) C4'-P energy: -76.380
bonds (distance) P-C4' energy: -89.504
flat angles C4'-P-C4' energy: -110.149
flat angles P-C4'-P energy: -63.749
tors. eta vs tors. theta energy: -142.694
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1584.311436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.311436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.202538 (E_RNA)
where:
Base-Base interactions energy: -1115.486
where: short stacking energy: -478.017
Base-Backbone interact. energy: -2.821
local terms energy: -467.895892
where:
bonds (distance) C4'-P energy: -88.831
bonds (distance) P-C4' energy: -83.574
flat angles C4'-P-C4' energy: -105.512
flat angles P-C4'-P energy: -53.881
tors. eta vs tors. theta energy: -136.099
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1550.234992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.234992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.234538 (E_RNA)
where:
Base-Base interactions energy: -1079.566
where: short stacking energy: -463.829
Base-Backbone interact. energy: -2.692
local terms energy: -469.976771
where:
bonds (distance) C4'-P energy: -91.007
bonds (distance) P-C4' energy: -87.931
flat angles C4'-P-C4' energy: -95.087
flat angles P-C4'-P energy: -65.101
tors. eta vs tors. theta energy: -130.851
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -1503.932946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.932946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.866899 (E_RNA)
where:
Base-Base interactions energy: -1055.953
where: short stacking energy: -445.627
Base-Backbone interact. energy: -0.293
local terms energy: -450.620856
where:
bonds (distance) C4'-P energy: -80.560
bonds (distance) P-C4' energy: -80.685
flat angles C4'-P-C4' energy: -104.761
flat angles P-C4'-P energy: -58.564
tors. eta vs tors. theta energy: -126.051
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -1444.185957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.185957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.518190 (E_RNA)
where:
Base-Base interactions energy: -1018.774
where: short stacking energy: -447.586
Base-Backbone interact. energy: -1.767
local terms energy: -425.977616
where:
bonds (distance) C4'-P energy: -71.442
bonds (distance) P-C4' energy: -74.010
flat angles C4'-P-C4' energy: -94.141
flat angles P-C4'-P energy: -59.450
tors. eta vs tors. theta energy: -126.935
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -1368.922004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.922004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.977987 (E_RNA)
where:
Base-Base interactions energy: -947.544
where: short stacking energy: -387.934
Base-Backbone interact. energy: -0.074
local terms energy: -424.360318
where:
bonds (distance) C4'-P energy: -79.971
bonds (distance) P-C4' energy: -85.883
flat angles C4'-P-C4' energy: -98.086
flat angles P-C4'-P energy: -55.297
tors. eta vs tors. theta energy: -105.122
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -1357.588422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.588422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.886843 (E_RNA)
where:
Base-Base interactions energy: -953.707
where: short stacking energy: -401.722
Base-Backbone interact. energy: -0.969
local terms energy: -406.210901
where:
bonds (distance) C4'-P energy: -66.829
bonds (distance) P-C4' energy: -80.254
flat angles C4'-P-C4' energy: -91.068
flat angles P-C4'-P energy: -57.311
tors. eta vs tors. theta energy: -110.748
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -1282.819601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.819601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.109399 (E_RNA)
where:
Base-Base interactions energy: -901.898
where: short stacking energy: -370.934
Base-Backbone interact. energy: 3.681
local terms energy: -386.892540
where:
bonds (distance) C4'-P energy: -61.674
bonds (distance) P-C4' energy: -70.158
flat angles C4'-P-C4' energy: -88.683
flat angles P-C4'-P energy: -57.314
tors. eta vs tors. theta energy: -109.063
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -1223.706365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.706365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.625786 (E_RNA)
where:
Base-Base interactions energy: -863.296
where: short stacking energy: -354.236
Base-Backbone interact. energy: -1.649
local terms energy: -363.681505
where:
bonds (distance) C4'-P energy: -47.645
bonds (distance) P-C4' energy: -76.942
flat angles C4'-P-C4' energy: -92.409
flat angles P-C4'-P energy: -48.752
tors. eta vs tors. theta energy: -97.934
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1718.783985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.783985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.760174 (E_RNA)
where:
Base-Base interactions energy: -1199.077
where: short stacking energy: -507.323
Base-Backbone interact. energy: -3.632
local terms energy: -517.051480
where:
bonds (distance) C4'-P energy: -95.512
bonds (distance) P-C4' energy: -93.368
flat angles C4'-P-C4' energy: -105.587
flat angles P-C4'-P energy: -71.976
tors. eta vs tors. theta energy: -150.608
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1655.167440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.167440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.937319 (E_RNA)
where:
Base-Base interactions energy: -1172.642
where: short stacking energy: -496.814
Base-Backbone interact. energy: 0.571
local terms energy: -484.865888
where:
bonds (distance) C4'-P energy: -85.732
bonds (distance) P-C4' energy: -87.072
flat angles C4'-P-C4' energy: -107.942
flat angles P-C4'-P energy: -66.032
tors. eta vs tors. theta energy: -138.088
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1587.837377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.837377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.142645 (E_RNA)
where:
Base-Base interactions energy: -1100.054
where: short stacking energy: -474.137
Base-Backbone interact. energy: -1.179
local terms energy: -488.908948
where:
bonds (distance) C4'-P energy: -78.036
bonds (distance) P-C4' energy: -83.961
flat angles C4'-P-C4' energy: -111.336
flat angles P-C4'-P energy: -73.655
tors. eta vs tors. theta energy: -141.921
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1551.128796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.128796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.018097 (E_RNA)
where:
Base-Base interactions energy: -1096.393
where: short stacking energy: -468.186
Base-Backbone interact. energy: -1.312
local terms energy: -455.313423
where:
bonds (distance) C4'-P energy: -72.949
bonds (distance) P-C4' energy: -88.137
flat angles C4'-P-C4' energy: -95.862
flat angles P-C4'-P energy: -61.138
tors. eta vs tors. theta energy: -137.228
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1467.612964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.612964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.036020 (E_RNA)
where:
Base-Base interactions energy: -1030.497
where: short stacking energy: -433.491
Base-Backbone interact. energy: -0.092
local terms energy: -439.447428
where:
bonds (distance) C4'-P energy: -81.782
bonds (distance) P-C4' energy: -71.342
flat angles C4'-P-C4' energy: -102.999
flat angles P-C4'-P energy: -55.604
tors. eta vs tors. theta energy: -127.721
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -1462.808915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.808915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.984075 (E_RNA)
where:
Base-Base interactions energy: -1043.152
where: short stacking energy: -442.911
Base-Backbone interact. energy: -1.117
local terms energy: -420.715352
where:
bonds (distance) C4'-P energy: -85.169
bonds (distance) P-C4' energy: -67.992
flat angles C4'-P-C4' energy: -96.030
flat angles P-C4'-P energy: -49.240
tors. eta vs tors. theta energy: -122.284
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -1357.454357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.454357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.831978 (E_RNA)
where:
Base-Base interactions energy: -971.670
where: short stacking energy: -369.197
Base-Backbone interact. energy: -1.561
local terms energy: -385.600913
where:
bonds (distance) C4'-P energy: -74.800
bonds (distance) P-C4' energy: -74.521
flat angles C4'-P-C4' energy: -72.708
flat angles P-C4'-P energy: -60.877
tors. eta vs tors. theta energy: -102.695
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -1304.385298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.385298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.438565 (E_RNA)
where:
Base-Base interactions energy: -902.516
where: short stacking energy: -356.237
Base-Backbone interact. energy: 0.256
local terms energy: -404.177812
where:
bonds (distance) C4'-P energy: -89.245
bonds (distance) P-C4' energy: -71.657
flat angles C4'-P-C4' energy: -90.730
flat angles P-C4'-P energy: -53.110
tors. eta vs tors. theta energy: -99.435
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -1317.936055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.936055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.458167 (E_RNA)
where:
Base-Base interactions energy: -926.941
where: short stacking energy: -398.491
Base-Backbone interact. energy: -1.243
local terms energy: -397.274694
where:
bonds (distance) C4'-P energy: -71.367
bonds (distance) P-C4' energy: -69.015
flat angles C4'-P-C4' energy: -96.300
flat angles P-C4'-P energy: -45.027
tors. eta vs tors. theta energy: -115.566
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -1204.968859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.968859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.237983 (E_RNA)
where:
Base-Base interactions energy: -834.944
where: short stacking energy: -340.092
Base-Backbone interact. energy: -1.468
local terms energy: -375.825386
where:
bonds (distance) C4'-P energy: -79.952
bonds (distance) P-C4' energy: -72.453
flat angles C4'-P-C4' energy: -82.530
flat angles P-C4'-P energy: -52.170
tors. eta vs tors. theta energy: -88.721
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1668.135734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.135734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.124424 (E_RNA)
where:
Base-Base interactions energy: -1187.294
where: short stacking energy: -492.988
Base-Backbone interact. energy: -1.906
local terms energy: -480.924343
where:
bonds (distance) C4'-P energy: -77.492
bonds (distance) P-C4' energy: -87.479
flat angles C4'-P-C4' energy: -103.850
flat angles P-C4'-P energy: -68.554
tors. eta vs tors. theta energy: -143.550
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1669.396530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.396530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.301174 (E_RNA)
where:
Base-Base interactions energy: -1164.086
where: short stacking energy: -493.486
Base-Backbone interact. energy: -0.197
local terms energy: -507.018255
where:
bonds (distance) C4'-P energy: -83.794
bonds (distance) P-C4' energy: -97.545
flat angles C4'-P-C4' energy: -108.023
flat angles P-C4'-P energy: -74.808
tors. eta vs tors. theta energy: -142.849
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1584.981997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.981997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.240595 (E_RNA)
where:
Base-Base interactions energy: -1109.879
where: short stacking energy: -477.452
Base-Backbone interact. energy: -3.235
local terms energy: -474.125712
where:
bonds (distance) C4'-P energy: -92.078
bonds (distance) P-C4' energy: -83.913
flat angles C4'-P-C4' energy: -99.055
flat angles P-C4'-P energy: -66.522
tors. eta vs tors. theta energy: -132.558
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1546.723150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.723150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.383057 (E_RNA)
where:
Base-Base interactions energy: -1089.305
where: short stacking energy: -469.202
Base-Backbone interact. energy: -0.273
local terms energy: -460.804920
where:
bonds (distance) C4'-P energy: -86.360
bonds (distance) P-C4' energy: -78.663
flat angles C4'-P-C4' energy: -94.258
flat angles P-C4'-P energy: -73.828
tors. eta vs tors. theta energy: -127.695
Dist. restrs. and SS energy: 3.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1507.147472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.147472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.202557 (E_RNA)
where:
Base-Base interactions energy: -1047.606
where: short stacking energy: -434.997
Base-Backbone interact. energy: -2.271
local terms energy: -459.325670
where:
bonds (distance) C4'-P energy: -83.771
bonds (distance) P-C4' energy: -90.858
flat angles C4'-P-C4' energy: -107.944
flat angles P-C4'-P energy: -55.696
tors. eta vs tors. theta energy: -121.057
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -1456.051426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.051426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.226343 (E_RNA)
where:
Base-Base interactions energy: -1023.252
where: short stacking energy: -422.722
Base-Backbone interact. energy: -1.976
local terms energy: -431.998025
where:
bonds (distance) C4'-P energy: -87.255
bonds (distance) P-C4' energy: -83.346
flat angles C4'-P-C4' energy: -89.807
flat angles P-C4'-P energy: -60.205
tors. eta vs tors. theta energy: -111.384
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -1344.359401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.359401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.947884 (E_RNA)
where:
Base-Base interactions energy: -940.562
where: short stacking energy: -404.541
Base-Backbone interact. energy: -1.836
local terms energy: -404.549225
where:
bonds (distance) C4'-P energy: -70.383
bonds (distance) P-C4' energy: -80.614
flat angles C4'-P-C4' energy: -92.167
flat angles P-C4'-P energy: -61.224
tors. eta vs tors. theta energy: -100.161
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -1324.814066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.814066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.998272 (E_RNA)
where:
Base-Base interactions energy: -934.556
where: short stacking energy: -401.442
Base-Backbone interact. energy: -0.946
local terms energy: -391.495562
where:
bonds (distance) C4'-P energy: -63.269
bonds (distance) P-C4' energy: -70.618
flat angles C4'-P-C4' energy: -97.997
flat angles P-C4'-P energy: -45.604
tors. eta vs tors. theta energy: -114.008
Dist. restrs. and SS energy: 2.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -1247.668476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.668476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.307982 (E_RNA)
where:
Base-Base interactions energy: -895.149
where: short stacking energy: -379.843
Base-Backbone interact. energy: -1.522
local terms energy: -358.636804
where:
bonds (distance) C4'-P energy: -67.240
bonds (distance) P-C4' energy: -62.211
flat angles C4'-P-C4' energy: -81.672
flat angles P-C4'-P energy: -46.618
tors. eta vs tors. theta energy: -100.896
Dist. restrs. and SS energy: 7.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -1272.727346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.727346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.788659 (E_RNA)
where:
Base-Base interactions energy: -901.669
where: short stacking energy: -377.991
Base-Backbone interact. energy: -0.788
local terms energy: -376.332074
where:
bonds (distance) C4'-P energy: -63.707
bonds (distance) P-C4' energy: -72.378
flat angles C4'-P-C4' energy: -76.736
flat angles P-C4'-P energy: -59.341
tors. eta vs tors. theta energy: -104.171
Dist. restrs. and SS energy: 6.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1677.056846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.056846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.222037 (E_RNA)
where:
Base-Base interactions energy: -1185.009
where: short stacking energy: -516.438
Base-Backbone interact. energy: -2.096
local terms energy: -492.117393
where:
bonds (distance) C4'-P energy: -89.234
bonds (distance) P-C4' energy: -82.621
flat angles C4'-P-C4' energy: -109.915
flat angles P-C4'-P energy: -67.025
tors. eta vs tors. theta energy: -143.322
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1663.661255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.661255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.376096 (E_RNA)
where:
Base-Base interactions energy: -1151.450
where: short stacking energy: -497.070
Base-Backbone interact. energy: -2.656
local terms energy: -511.269758
where:
bonds (distance) C4'-P energy: -92.950
bonds (distance) P-C4' energy: -103.616
flat angles C4'-P-C4' energy: -102.945
flat angles P-C4'-P energy: -67.732
tors. eta vs tors. theta energy: -144.027
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1581.115734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.115734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.912413 (E_RNA)
where:
Base-Base interactions energy: -1121.229
where: short stacking energy: -459.977
Base-Backbone interact. energy: -3.434
local terms energy: -458.249384
where:
bonds (distance) C4'-P energy: -69.097
bonds (distance) P-C4' energy: -90.299
flat angles C4'-P-C4' energy: -100.005
flat angles P-C4'-P energy: -70.248
tors. eta vs tors. theta energy: -128.599
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -1551.943866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.943866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.012057 (E_RNA)
where:
Base-Base interactions energy: -1063.428
where: short stacking energy: -468.947
Base-Backbone interact. energy: -3.382
local terms energy: -487.201896
where:
bonds (distance) C4'-P energy: -92.161
bonds (distance) P-C4' energy: -83.255
flat angles C4'-P-C4' energy: -98.502
flat angles P-C4'-P energy: -67.834
tors. eta vs tors. theta energy: -145.450
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -1464.685921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.685921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.655588 (E_RNA)
where:
Base-Base interactions energy: -1031.117
where: short stacking energy: -429.079
Base-Backbone interact. energy: 1.765
local terms energy: -441.302973
where:
bonds (distance) C4'-P energy: -79.879
bonds (distance) P-C4' energy: -82.979
flat angles C4'-P-C4' energy: -96.872
flat angles P-C4'-P energy: -64.943
tors. eta vs tors. theta energy: -116.629
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -1459.979057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.979057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.630567 (E_RNA)
where:
Base-Base interactions energy: -1035.043
where: short stacking energy: -437.974
Base-Backbone interact. energy: -2.024
local terms energy: -424.563384
where:
bonds (distance) C4'-P energy: -80.306
bonds (distance) P-C4' energy: -78.318
flat angles C4'-P-C4' energy: -94.443
flat angles P-C4'-P energy: -59.661
tors. eta vs tors. theta energy: -111.836
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -1337.773923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.773923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.697053 (E_RNA)
where:
Base-Base interactions energy: -930.091
where: short stacking energy: -379.969
Base-Backbone interact. energy: -1.828
local terms energy: -407.777825
where:
bonds (distance) C4'-P energy: -77.751
bonds (distance) P-C4' energy: -66.696
flat angles C4'-P-C4' energy: -89.332
flat angles P-C4'-P energy: -65.720
tors. eta vs tors. theta energy: -108.279
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -1318.470182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.470182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.261446 (E_RNA)
where:
Base-Base interactions energy: -911.456
where: short stacking energy: -387.204
Base-Backbone interact. energy: -1.883
local terms energy: -406.923171
where:
bonds (distance) C4'-P energy: -86.315
bonds (distance) P-C4' energy: -79.355
flat angles C4'-P-C4' energy: -81.168
flat angles P-C4'-P energy: -59.342
tors. eta vs tors. theta energy: -100.744
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -1259.758391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.758391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.456418 (E_RNA)
where:
Base-Base interactions energy: -891.829
where: short stacking energy: -372.742
Base-Backbone interact. energy: 1.442
local terms energy: -373.069059
where:
bonds (distance) C4'-P energy: -68.929
bonds (distance) P-C4' energy: -77.053
flat angles C4'-P-C4' energy: -83.402
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -95.273
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -1276.120894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.120894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.447116 (E_RNA)
where:
Base-Base interactions energy: -909.244
where: short stacking energy: -374.806
Base-Backbone interact. energy: -1.117
local terms energy: -370.085756
where:
bonds (distance) C4'-P energy: -64.237
bonds (distance) P-C4' energy: -72.181
flat angles C4'-P-C4' energy: -86.218
flat angles P-C4'-P energy: -48.970
tors. eta vs tors. theta energy: -98.480
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1689.091486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.091486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.666448 (E_RNA)
where:
Base-Base interactions energy: -1186.801
where: short stacking energy: -514.142
Base-Backbone interact. energy: -3.121
local terms energy: -500.745243
where:
bonds (distance) C4'-P energy: -75.033
bonds (distance) P-C4' energy: -93.232
flat angles C4'-P-C4' energy: -104.618
flat angles P-C4'-P energy: -81.748
tors. eta vs tors. theta energy: -146.115
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1655.247729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.247729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.541697 (E_RNA)
where:
Base-Base interactions energy: -1168.132
where: short stacking energy: -500.810
Base-Backbone interact. energy: -1.090
local terms energy: -487.320102
where:
bonds (distance) C4'-P energy: -84.332
bonds (distance) P-C4' energy: -79.662
flat angles C4'-P-C4' energy: -109.301
flat angles P-C4'-P energy: -72.206
tors. eta vs tors. theta energy: -141.819
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -1588.143562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.143562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.116955 (E_RNA)
where:
Base-Base interactions energy: -1113.130
where: short stacking energy: -460.561
Base-Backbone interact. energy: -1.455
local terms energy: -475.532403
where:
bonds (distance) C4'-P energy: -82.143
bonds (distance) P-C4' energy: -86.477
flat angles C4'-P-C4' energy: -97.058
flat angles P-C4'-P energy: -72.520
tors. eta vs tors. theta energy: -137.334
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -1533.063015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.063015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.621476 (E_RNA)
where:
Base-Base interactions energy: -1056.147
where: short stacking energy: -459.227
Base-Backbone interact. energy: -1.150
local terms energy: -477.324219
where:
bonds (distance) C4'-P energy: -83.661
bonds (distance) P-C4' energy: -98.161
flat angles C4'-P-C4' energy: -92.328
flat angles P-C4'-P energy: -63.242
tors. eta vs tors. theta energy: -139.932
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -1492.690170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.690170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.865066 (E_RNA)
where:
Base-Base interactions energy: -1045.560
where: short stacking energy: -444.974
Base-Backbone interact. energy: -0.743
local terms energy: -449.561849
where:
bonds (distance) C4'-P energy: -71.075
bonds (distance) P-C4' energy: -76.010
flat angles C4'-P-C4' energy: -103.629
flat angles P-C4'-P energy: -72.398
tors. eta vs tors. theta energy: -126.451
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -1434.693550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.693550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.718473 (E_RNA)
where:
Base-Base interactions energy: -1026.154
where: short stacking energy: -433.981
Base-Backbone interact. energy: 1.486
local terms energy: -411.050677
where:
bonds (distance) C4'-P energy: -72.975
bonds (distance) P-C4' energy: -81.062
flat angles C4'-P-C4' energy: -90.099
flat angles P-C4'-P energy: -53.814
tors. eta vs tors. theta energy: -113.100
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -1379.834435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.834435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.688901 (E_RNA)
where:
Base-Base interactions energy: -982.616
where: short stacking energy: -402.145
Base-Backbone interact. energy: 0.446
local terms energy: -399.519402
where:
bonds (distance) C4'-P energy: -77.578
bonds (distance) P-C4' energy: -67.957
flat angles C4'-P-C4' energy: -92.807
flat angles P-C4'-P energy: -52.016
tors. eta vs tors. theta energy: -109.161
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -1375.636922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.636922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.510657 (E_RNA)
where:
Base-Base interactions energy: -956.676
where: short stacking energy: -388.552
Base-Backbone interact. energy: -0.998
local terms energy: -418.836197
where:
bonds (distance) C4'-P energy: -81.954
bonds (distance) P-C4' energy: -85.605
flat angles C4'-P-C4' energy: -89.651
flat angles P-C4'-P energy: -55.924
tors. eta vs tors. theta energy: -105.701
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -1289.029751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.029751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.070766 (E_RNA)
where:
Base-Base interactions energy: -949.660
where: short stacking energy: -394.557
Base-Backbone interact. energy: -1.252
local terms energy: -341.158805
where:
bonds (distance) C4'-P energy: -57.784
bonds (distance) P-C4' energy: -73.909
flat angles C4'-P-C4' energy: -61.100
flat angles P-C4'-P energy: -51.075
tors. eta vs tors. theta energy: -97.292
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -1186.515120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.515120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.459499 (E_RNA)
where:
Base-Base interactions energy: -842.313
where: short stacking energy: -330.233
Base-Backbone interact. energy: -1.620
local terms energy: -351.526475
where:
bonds (distance) C4'-P energy: -64.316
bonds (distance) P-C4' energy: -78.307
flat angles C4'-P-C4' energy: -77.122
flat angles P-C4'-P energy: -42.222
tors. eta vs tors. theta energy: -89.558
Dist. restrs. and SS energy: 8.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1680.293942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.293942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.570433 (E_RNA)
where:
Base-Base interactions energy: -1156.930
where: short stacking energy: -516.339
Base-Backbone interact. energy: -0.809
local terms energy: -523.832034
where:
bonds (distance) C4'-P energy: -81.335
bonds (distance) P-C4' energy: -98.939
flat angles C4'-P-C4' energy: -114.334
flat angles P-C4'-P energy: -77.222
tors. eta vs tors. theta energy: -152.001
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -1665.079872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.079872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.513971 (E_RNA)
where:
Base-Base interactions energy: -1150.361
where: short stacking energy: -491.219
Base-Backbone interact. energy: -1.586
local terms energy: -514.567342
where:
bonds (distance) C4'-P energy: -88.279
bonds (distance) P-C4' energy: -92.352
flat angles C4'-P-C4' energy: -110.128
flat angles P-C4'-P energy: -76.612
tors. eta vs tors. theta energy: -147.196
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -1568.815013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.815013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.235023 (E_RNA)
where:
Base-Base interactions energy: -1084.542
where: short stacking energy: -466.181
Base-Backbone interact. energy: -0.729
local terms energy: -484.964118
where:
bonds (distance) C4'-P energy: -86.236
bonds (distance) P-C4' energy: -89.094
flat angles C4'-P-C4' energy: -97.571
flat angles P-C4'-P energy: -74.980
tors. eta vs tors. theta energy: -137.083
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -1518.527195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.527195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.949315 (E_RNA)
where:
Base-Base interactions energy: -1052.149
where: short stacking energy: -454.470
Base-Backbone interact. energy: -1.131
local terms energy: -467.669245
where:
bonds (distance) C4'-P energy: -90.181
bonds (distance) P-C4' energy: -83.149
flat angles C4'-P-C4' energy: -99.140
flat angles P-C4'-P energy: -62.708
tors. eta vs tors. theta energy: -132.492
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -1492.790246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.790246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.773214 (E_RNA)
where:
Base-Base interactions energy: -1047.117
where: short stacking energy: -408.537
Base-Backbone interact. energy: -0.821
local terms energy: -447.835141
where:
bonds (distance) C4'-P energy: -85.241
bonds (distance) P-C4' energy: -84.408
flat angles C4'-P-C4' energy: -99.932
flat angles P-C4'-P energy: -60.342
tors. eta vs tors. theta energy: -117.913
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -1420.269938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.269938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.128497 (E_RNA)
where:
Base-Base interactions energy: -996.347
where: short stacking energy: -431.371
Base-Backbone interact. energy: 0.497
local terms energy: -426.278380
where:
bonds (distance) C4'-P energy: -78.917
bonds (distance) P-C4' energy: -76.241
flat angles C4'-P-C4' energy: -87.451
flat angles P-C4'-P energy: -53.852
tors. eta vs tors. theta energy: -129.817
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -1388.565835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.565835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.478202 (E_RNA)
where:
Base-Base interactions energy: -980.856
where: short stacking energy: -401.848
Base-Backbone interact. energy: -1.690
local terms energy: -408.932348
where:
bonds (distance) C4'-P energy: -81.119
bonds (distance) P-C4' energy: -75.871
flat angles C4'-P-C4' energy: -88.815
flat angles P-C4'-P energy: -57.598
tors. eta vs tors. theta energy: -105.529
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -1332.741585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.741585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.915921 (E_RNA)
where:
Base-Base interactions energy: -940.834
where: short stacking energy: -385.038
Base-Backbone interact. energy: 1.251
local terms energy: -396.332131
where:
bonds (distance) C4'-P energy: -79.505
bonds (distance) P-C4' energy: -67.546
flat angles C4'-P-C4' energy: -89.269
flat angles P-C4'-P energy: -58.975
tors. eta vs tors. theta energy: -101.037
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -1269.072357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.072357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.941565 (E_RNA)
where:
Base-Base interactions energy: -901.252
where: short stacking energy: -353.525
Base-Backbone interact. energy: 6.265
local terms energy: -376.954633
where:
bonds (distance) C4'-P energy: -84.669
bonds (distance) P-C4' energy: -68.279
flat angles C4'-P-C4' energy: -77.836
flat angles P-C4'-P energy: -44.956
tors. eta vs tors. theta energy: -101.215
Dist. restrs. and SS energy: 2.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -1235.421249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.421249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.774062 (E_RNA)
where:
Base-Base interactions energy: -885.666
where: short stacking energy: -359.140
Base-Backbone interact. energy: -0.887
local terms energy: -355.221155
where:
bonds (distance) C4'-P energy: -53.221
bonds (distance) P-C4' energy: -72.277
flat angles C4'-P-C4' energy: -85.850
flat angles P-C4'-P energy: -48.274
tors. eta vs tors. theta energy: -95.598
Dist. restrs. and SS energy: 6.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1667.777361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.777361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.395620 (E_RNA)
where:
Base-Base interactions energy: -1159.671
where: short stacking energy: -525.383
Base-Backbone interact. energy: -2.335
local terms energy: -507.390063
where:
bonds (distance) C4'-P energy: -91.436
bonds (distance) P-C4' energy: -90.175
flat angles C4'-P-C4' energy: -99.292
flat angles P-C4'-P energy: -74.081
tors. eta vs tors. theta energy: -152.407
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -1659.617125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.617125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.098228 (E_RNA)
where:
Base-Base interactions energy: -1167.464
where: short stacking energy: -506.199
Base-Backbone interact. energy: 0.510
local terms energy: -494.143312
where:
bonds (distance) C4'-P energy: -91.464
bonds (distance) P-C4' energy: -83.937
flat angles C4'-P-C4' energy: -107.590
flat angles P-C4'-P energy: -65.125
tors. eta vs tors. theta energy: -146.027
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -1577.686628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.686628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.240658 (E_RNA)
where:
Base-Base interactions energy: -1078.053
where: short stacking energy: -470.419
Base-Backbone interact. energy: -1.843
local terms energy: -500.345269
where:
bonds (distance) C4'-P energy: -91.543
bonds (distance) P-C4' energy: -90.560
flat angles C4'-P-C4' energy: -102.185
flat angles P-C4'-P energy: -76.103
tors. eta vs tors. theta energy: -139.955
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -1518.978513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.978513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.420485 (E_RNA)
where:
Base-Base interactions energy: -1067.057
where: short stacking energy: -455.589
Base-Backbone interact. energy: -1.874
local terms energy: -452.489162
where:
bonds (distance) C4'-P energy: -72.628
bonds (distance) P-C4' energy: -84.321
flat angles C4'-P-C4' energy: -96.719
flat angles P-C4'-P energy: -66.957
tors. eta vs tors. theta energy: -131.864
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -1484.166661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.166661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.407009 (E_RNA)
where:
Base-Base interactions energy: -1043.406
where: short stacking energy: -458.657
Base-Backbone interact. energy: -0.155
local terms energy: -442.846119
where:
bonds (distance) C4'-P energy: -69.656
bonds (distance) P-C4' energy: -84.239
flat angles C4'-P-C4' energy: -89.808
flat angles P-C4'-P energy: -65.857
tors. eta vs tors. theta energy: -133.286
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -1428.835817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.835817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.954480 (E_RNA)
where:
Base-Base interactions energy: -998.732
where: short stacking energy: -431.644
Base-Backbone interact. energy: 1.648
local terms energy: -433.870510
where:
bonds (distance) C4'-P energy: -70.055
bonds (distance) P-C4' energy: -78.093
flat angles C4'-P-C4' energy: -95.767
flat angles P-C4'-P energy: -71.926
tors. eta vs tors. theta energy: -118.030
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -1369.219347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.219347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.432846 (E_RNA)
where:
Base-Base interactions energy: -961.852
where: short stacking energy: -407.604
Base-Backbone interact. energy: -0.338
local terms energy: -409.242794
where:
bonds (distance) C4'-P energy: -76.592
bonds (distance) P-C4' energy: -87.536
flat angles C4'-P-C4' energy: -87.730
flat angles P-C4'-P energy: -51.862
tors. eta vs tors. theta energy: -105.523
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -1357.174641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.174641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.941428 (E_RNA)
where:
Base-Base interactions energy: -961.631
where: short stacking energy: -393.424
Base-Backbone interact. energy: 2.859
local terms energy: -402.169690
where:
bonds (distance) C4'-P energy: -67.899
bonds (distance) P-C4' energy: -70.933
flat angles C4'-P-C4' energy: -97.621
flat angles P-C4'-P energy: -51.581
tors. eta vs tors. theta energy: -114.135
Dist. restrs. and SS energy: 3.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -1283.490783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.490783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.304253 (E_RNA)
where:
Base-Base interactions energy: -897.564
where: short stacking energy: -364.665
Base-Backbone interact. energy: -1.444
local terms energy: -389.296886
where:
bonds (distance) C4'-P energy: -68.959
bonds (distance) P-C4' energy: -76.583
flat angles C4'-P-C4' energy: -85.662
flat angles P-C4'-P energy: -55.208
tors. eta vs tors. theta energy: -102.884
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -1218.943169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.943169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.519540 (E_RNA)
where:
Base-Base interactions energy: -887.763
where: short stacking energy: -371.422
Base-Backbone interact. energy: 2.879
local terms energy: -340.635635
where:
bonds (distance) C4'-P energy: -62.204
bonds (distance) P-C4' energy: -55.012
flat angles C4'-P-C4' energy: -84.096
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -92.209
Dist. restrs. and SS energy: 6.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1689.877297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.877297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.277736 (E_RNA)
where:
Base-Base interactions energy: -1190.293
where: short stacking energy: -508.170
Base-Backbone interact. energy: -2.310
local terms energy: -499.674763
where:
bonds (distance) C4'-P energy: -90.398
bonds (distance) P-C4' energy: -93.828
flat angles C4'-P-C4' energy: -107.767
flat angles P-C4'-P energy: -65.225
tors. eta vs tors. theta energy: -142.456
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1669.505260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.505260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.054105 (E_RNA)
where:
Base-Base interactions energy: -1181.015
where: short stacking energy: -473.805
Base-Backbone interact. energy: -1.359
local terms energy: -488.679606
where:
bonds (distance) C4'-P energy: -86.901
bonds (distance) P-C4' energy: -90.547
flat angles C4'-P-C4' energy: -102.692
flat angles P-C4'-P energy: -73.457
tors. eta vs tors. theta energy: -135.084
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -1588.244617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.244617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.638007 (E_RNA)
where:
Base-Base interactions energy: -1106.566
where: short stacking energy: -482.025
Base-Backbone interact. energy: -0.512
local terms energy: -483.560644
where:
bonds (distance) C4'-P energy: -87.761
bonds (distance) P-C4' energy: -78.154
flat angles C4'-P-C4' energy: -106.704
flat angles P-C4'-P energy: -69.391
tors. eta vs tors. theta energy: -141.551
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -1528.867968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.867968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.147545 (E_RNA)
where:
Base-Base interactions energy: -1077.897
where: short stacking energy: -460.403
Base-Backbone interact. energy: 0.070
local terms energy: -452.321079
where:
bonds (distance) C4'-P energy: -81.562
bonds (distance) P-C4' energy: -87.432
flat angles C4'-P-C4' energy: -97.156
flat angles P-C4'-P energy: -63.603
tors. eta vs tors. theta energy: -122.568
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -1484.985121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.985121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.863758 (E_RNA)
where:
Base-Base interactions energy: -1022.623
where: short stacking energy: -447.977
Base-Backbone interact. energy: -2.813
local terms energy: -461.427853
where:
bonds (distance) C4'-P energy: -85.554
bonds (distance) P-C4' energy: -88.747
flat angles C4'-P-C4' energy: -96.758
flat angles P-C4'-P energy: -66.710
tors. eta vs tors. theta energy: -123.659
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -1394.982851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.982851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.667437 (E_RNA)
where:
Base-Base interactions energy: -1005.569
where: short stacking energy: -433.139
Base-Backbone interact. energy: -2.398
local terms energy: -389.700931
where:
bonds (distance) C4'-P energy: -86.740
bonds (distance) P-C4' energy: -66.317
flat angles C4'-P-C4' energy: -74.876
flat angles P-C4'-P energy: -59.346
tors. eta vs tors. theta energy: -102.422
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -1362.875010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.875010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.643343 (E_RNA)
where:
Base-Base interactions energy: -943.790
where: short stacking energy: -400.636
Base-Backbone interact. energy: -4.426
local terms energy: -420.427116
where:
bonds (distance) C4'-P energy: -74.108
bonds (distance) P-C4' energy: -77.386
flat angles C4'-P-C4' energy: -95.992
flat angles P-C4'-P energy: -63.724
tors. eta vs tors. theta energy: -109.218
Dist. restrs. and SS energy: 5.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -1346.130648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.130648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.492345 (E_RNA)
where:
Base-Base interactions energy: -939.777
where: short stacking energy: -401.238
Base-Backbone interact. energy: -1.466
local terms energy: -407.249474
where:
bonds (distance) C4'-P energy: -68.593
bonds (distance) P-C4' energy: -66.209
flat angles C4'-P-C4' energy: -86.430
flat angles P-C4'-P energy: -72.537
tors. eta vs tors. theta energy: -113.480
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -1255.073056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.073056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.948881 (E_RNA)
where:
Base-Base interactions energy: -898.459
where: short stacking energy: -376.420
Base-Backbone interact. energy: -0.547
local terms energy: -359.943749
where:
bonds (distance) C4'-P energy: -73.528
bonds (distance) P-C4' energy: -75.668
flat angles C4'-P-C4' energy: -77.414
flat angles P-C4'-P energy: -43.329
tors. eta vs tors. theta energy: -90.005
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -1228.015695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.847631 (E_RNA)
where:
Base-Base interactions energy: -841.752
where: short stacking energy: -352.458
Base-Backbone interact. energy: -1.922
local terms energy: -390.173141
where:
bonds (distance) C4'-P energy: -58.996
bonds (distance) P-C4' energy: -77.806
flat angles C4'-P-C4' energy: -95.065
flat angles P-C4'-P energy: -54.785
tors. eta vs tors. theta energy: -103.520
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1704.272439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.272439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.855715 (E_RNA)
where:
Base-Base interactions energy: -1190.715
where: short stacking energy: -512.770
Base-Backbone interact. energy: -0.138
local terms energy: -516.003281
where:
bonds (distance) C4'-P energy: -92.094
bonds (distance) P-C4' energy: -95.952
flat angles C4'-P-C4' energy: -107.345
flat angles P-C4'-P energy: -75.451
tors. eta vs tors. theta energy: -145.162
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1656.242563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.242563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.152106 (E_RNA)
where:
Base-Base interactions energy: -1173.985
where: short stacking energy: -478.435
Base-Backbone interact. energy: -2.434
local terms energy: -480.732693
where:
bonds (distance) C4'-P energy: -81.652
bonds (distance) P-C4' energy: -90.206
flat angles C4'-P-C4' energy: -103.177
flat angles P-C4'-P energy: -65.345
tors. eta vs tors. theta energy: -140.352
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -1590.277392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.277392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.089500 (E_RNA)
where:
Base-Base interactions energy: -1095.321
where: short stacking energy: -474.026
Base-Backbone interact. energy: -2.817
local terms energy: -493.951234
where:
bonds (distance) C4'-P energy: -91.888
bonds (distance) P-C4' energy: -93.244
flat angles C4'-P-C4' energy: -106.958
flat angles P-C4'-P energy: -70.448
tors. eta vs tors. theta energy: -131.413
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -1552.440490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.440490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.018631 (E_RNA)
where:
Base-Base interactions energy: -1092.425
where: short stacking energy: -472.091
Base-Backbone interact. energy: -1.408
local terms energy: -461.185309
where:
bonds (distance) C4'-P energy: -91.248
bonds (distance) P-C4' energy: -76.100
flat angles C4'-P-C4' energy: -104.085
flat angles P-C4'-P energy: -64.091
tors. eta vs tors. theta energy: -125.661
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -1468.651016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.651016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.185428 (E_RNA)
where:
Base-Base interactions energy: -1026.789
where: short stacking energy: -450.826
Base-Backbone interact. energy: -0.408
local terms energy: -443.987998
where:
bonds (distance) C4'-P energy: -86.651
bonds (distance) P-C4' energy: -79.369
flat angles C4'-P-C4' energy: -99.097
flat angles P-C4'-P energy: -53.689
tors. eta vs tors. theta energy: -125.181
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -1374.701113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.701113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.063294 (E_RNA)
where:
Base-Base interactions energy: -970.520
where: short stacking energy: -405.569
Base-Backbone interact. energy: 1.393
local terms energy: -406.936462
where:
bonds (distance) C4'-P energy: -74.873
bonds (distance) P-C4' energy: -84.724
flat angles C4'-P-C4' energy: -87.466
flat angles P-C4'-P energy: -63.603
tors. eta vs tors. theta energy: -96.271
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -1388.857010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.857010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.950214 (E_RNA)
where:
Base-Base interactions energy: -974.101
where: short stacking energy: -423.132
Base-Backbone interact. energy: -3.098
local terms energy: -412.750998
where:
bonds (distance) C4'-P energy: -83.048
bonds (distance) P-C4' energy: -66.972
flat angles C4'-P-C4' energy: -83.555
flat angles P-C4'-P energy: -61.627
tors. eta vs tors. theta energy: -117.549
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -1326.448028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.448028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.492694 (E_RNA)
where:
Base-Base interactions energy: -912.362
where: short stacking energy: -367.562
Base-Backbone interact. energy: 1.534
local terms energy: -417.664757
where:
bonds (distance) C4'-P energy: -70.680
bonds (distance) P-C4' energy: -91.645
flat angles C4'-P-C4' energy: -87.694
flat angles P-C4'-P energy: -61.586
tors. eta vs tors. theta energy: -106.059
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -1207.043627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.043627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.416739 (E_RNA)
where:
Base-Base interactions energy: -825.038
where: short stacking energy: -355.423
Base-Backbone interact. energy: -2.655
local terms energy: -387.723565
where:
bonds (distance) C4'-P energy: -77.161
bonds (distance) P-C4' energy: -87.300
flat angles C4'-P-C4' energy: -89.131
flat angles P-C4'-P energy: -50.624
tors. eta vs tors. theta energy: -83.507
Dist. restrs. and SS energy: 8.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -1203.372252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.372252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.305498 (E_RNA)
where:
Base-Base interactions energy: -870.308
where: short stacking energy: -357.426
Base-Backbone interact. energy: 3.186
local terms energy: -338.183619
where:
bonds (distance) C4'-P energy: -69.202
bonds (distance) P-C4' energy: -60.155
flat angles C4'-P-C4' energy: -71.377
flat angles P-C4'-P energy: -45.192
tors. eta vs tors. theta energy: -92.256
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1695.479658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.479658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.612258 (E_RNA)
where:
Base-Base interactions energy: -1183.753
where: short stacking energy: -513.627
Base-Backbone interact. energy: 1.859
local terms energy: -516.718407
where:
bonds (distance) C4'-P energy: -89.547
bonds (distance) P-C4' energy: -94.117
flat angles C4'-P-C4' energy: -107.695
flat angles P-C4'-P energy: -77.352
tors. eta vs tors. theta energy: -148.008
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1672.937036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.937036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.580149 (E_RNA)
where:
Base-Base interactions energy: -1191.627
where: short stacking energy: -491.792
Base-Backbone interact. energy: -2.914
local terms energy: -480.039006
where:
bonds (distance) C4'-P energy: -86.625
bonds (distance) P-C4' energy: -76.081
flat angles C4'-P-C4' energy: -101.878
flat angles P-C4'-P energy: -70.457
tors. eta vs tors. theta energy: -144.998
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -1543.992171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.992171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.066171 (E_RNA)
where:
Base-Base interactions energy: -1072.693
where: short stacking energy: -471.388
Base-Backbone interact. energy: -0.417
local terms energy: -472.956073
where:
bonds (distance) C4'-P energy: -84.772
bonds (distance) P-C4' energy: -77.858
flat angles C4'-P-C4' energy: -95.815
flat angles P-C4'-P energy: -70.120
tors. eta vs tors. theta energy: -144.392
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -1527.076856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.076856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.475567 (E_RNA)
where:
Base-Base interactions energy: -1065.100
where: short stacking energy: -446.750
Base-Backbone interact. energy: 0.801
local terms energy: -465.176536
where:
bonds (distance) C4'-P energy: -86.127
bonds (distance) P-C4' energy: -88.256
flat angles C4'-P-C4' energy: -101.356
flat angles P-C4'-P energy: -60.322
tors. eta vs tors. theta energy: -129.116
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -1450.106435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.106435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.206010 (E_RNA)
where:
Base-Base interactions energy: -1018.171
where: short stacking energy: -454.365
Base-Backbone interact. energy: -1.847
local terms energy: -434.188358
where:
bonds (distance) C4'-P energy: -84.113
bonds (distance) P-C4' energy: -77.918
flat angles C4'-P-C4' energy: -91.386
flat angles P-C4'-P energy: -47.842
tors. eta vs tors. theta energy: -132.929
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -1439.196443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.196443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.919023 (E_RNA)
where:
Base-Base interactions energy: -1032.073
where: short stacking energy: -437.742
Base-Backbone interact. energy: -1.196
local terms energy: -411.649828
where:
bonds (distance) C4'-P energy: -65.066
bonds (distance) P-C4' energy: -74.186
flat angles C4'-P-C4' energy: -87.961
flat angles P-C4'-P energy: -53.760
tors. eta vs tors. theta energy: -130.677
Dist. restrs. and SS energy: 5.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -1345.933085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.933085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.256655 (E_RNA)
where:
Base-Base interactions energy: -939.935
where: short stacking energy: -391.130
Base-Backbone interact. energy: -0.576
local terms energy: -407.746564
where:
bonds (distance) C4'-P energy: -74.259
bonds (distance) P-C4' energy: -95.306
flat angles C4'-P-C4' energy: -87.173
flat angles P-C4'-P energy: -50.232
tors. eta vs tors. theta energy: -100.777
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -1308.875605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.875605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.328721 (E_RNA)
where:
Base-Base interactions energy: -888.719
where: short stacking energy: -372.121
Base-Backbone interact. energy: -2.133
local terms energy: -420.476943
where:
bonds (distance) C4'-P energy: -84.857
bonds (distance) P-C4' energy: -79.626
flat angles C4'-P-C4' energy: -90.467
flat angles P-C4'-P energy: -58.131
tors. eta vs tors. theta energy: -107.395
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -1282.996915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.996915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.458939 (E_RNA)
where:
Base-Base interactions energy: -888.147
where: short stacking energy: -363.624
Base-Backbone interact. energy: -0.870
local terms energy: -396.441673
where:
bonds (distance) C4'-P energy: -75.837
bonds (distance) P-C4' energy: -88.705
flat angles C4'-P-C4' energy: -91.030
flat angles P-C4'-P energy: -49.237
tors. eta vs tors. theta energy: -91.632
Dist. restrs. and SS energy: 2.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -1181.323362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.323362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.299867 (E_RNA)
where:
Base-Base interactions energy: -822.343
where: short stacking energy: -327.321
Base-Backbone interact. energy: 0.216
local terms energy: -363.172502
where:
bonds (distance) C4'-P energy: -74.892
bonds (distance) P-C4' energy: -62.085
flat angles C4'-P-C4' energy: -84.680
flat angles P-C4'-P energy: -54.111
tors. eta vs tors. theta energy: -87.405
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1680.899931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.899931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.431799 (E_RNA)
where:
Base-Base interactions energy: -1176.206
where: short stacking energy: -487.841
Base-Backbone interact. energy: -0.746
local terms energy: -505.479708
where:
bonds (distance) C4'-P energy: -90.956
bonds (distance) P-C4' energy: -98.248
flat angles C4'-P-C4' energy: -105.791
flat angles P-C4'-P energy: -70.972
tors. eta vs tors. theta energy: -139.513
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -1673.652503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.652503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.183645 (E_RNA)
where:
Base-Base interactions energy: -1178.044
where: short stacking energy: -523.381
Base-Backbone interact. energy: -3.144
local terms energy: -494.995792
where:
bonds (distance) C4'-P energy: -89.269
bonds (distance) P-C4' energy: -95.316
flat angles C4'-P-C4' energy: -98.029
flat angles P-C4'-P energy: -61.491
tors. eta vs tors. theta energy: -150.891
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -1591.302188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.302188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.576327 (E_RNA)
where:
Base-Base interactions energy: -1105.686
where: short stacking energy: -493.010
Base-Backbone interact. energy: -2.872
local terms energy: -484.018360
where:
bonds (distance) C4'-P energy: -76.795
bonds (distance) P-C4' energy: -82.430
flat angles C4'-P-C4' energy: -106.041
flat angles P-C4'-P energy: -76.865
tors. eta vs tors. theta energy: -141.887
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -1495.096596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.297904 (E_RNA)
where:
Base-Base interactions energy: -1050.806
where: short stacking energy: -437.173
Base-Backbone interact. energy: -0.934
local terms energy: -445.558616
where:
bonds (distance) C4'-P energy: -78.115
bonds (distance) P-C4' energy: -93.739
flat angles C4'-P-C4' energy: -94.254
flat angles P-C4'-P energy: -59.151
tors. eta vs tors. theta energy: -120.299
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -1452.458575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.458575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.476609 (E_RNA)
where:
Base-Base interactions energy: -1001.464
where: short stacking energy: -419.441
Base-Backbone interact. energy: -0.770
local terms energy: -453.242805
where:
bonds (distance) C4'-P energy: -78.717
bonds (distance) P-C4' energy: -81.923
flat angles C4'-P-C4' energy: -92.727
flat angles P-C4'-P energy: -69.973
tors. eta vs tors. theta energy: -129.903
Dist. restrs. and SS energy: 3.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -1436.125637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.125637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.767853 (E_RNA)
where:
Base-Base interactions energy: -991.390
where: short stacking energy: -445.128
Base-Backbone interact. energy: 0.133
local terms energy: -446.510265
where:
bonds (distance) C4'-P energy: -78.604
bonds (distance) P-C4' energy: -81.769
flat angles C4'-P-C4' energy: -95.297
flat angles P-C4'-P energy: -62.546
tors. eta vs tors. theta energy: -128.295
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -1380.349747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.349747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.051081 (E_RNA)
where:
Base-Base interactions energy: -991.018
where: short stacking energy: -399.757
Base-Backbone interact. energy: 0.004
local terms energy: -392.037134
where:
bonds (distance) C4'-P energy: -66.667
bonds (distance) P-C4' energy: -74.740
flat angles C4'-P-C4' energy: -91.839
flat angles P-C4'-P energy: -55.114
tors. eta vs tors. theta energy: -103.677
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -1242.720435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.720435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.017931 (E_RNA)
where:
Base-Base interactions energy: -867.575
where: short stacking energy: -359.575
Base-Backbone interact. energy: -1.634
local terms energy: -382.808438
where:
bonds (distance) C4'-P energy: -81.247
bonds (distance) P-C4' energy: -86.538
flat angles C4'-P-C4' energy: -77.231
flat angles P-C4'-P energy: -44.213
tors. eta vs tors. theta energy: -93.579
Dist. restrs. and SS energy: 9.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -1330.897282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.897282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.252614 (E_RNA)
where:
Base-Base interactions energy: -939.976
where: short stacking energy: -392.573
Base-Backbone interact. energy: -0.940
local terms energy: -392.336896
where:
bonds (distance) C4'-P energy: -70.344
bonds (distance) P-C4' energy: -69.970
flat angles C4'-P-C4' energy: -78.571
flat angles P-C4'-P energy: -67.670
tors. eta vs tors. theta energy: -105.782
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -1175.177585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.177585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.948152 (E_RNA)
where:
Base-Base interactions energy: -846.145
where: short stacking energy: -354.643
Base-Backbone interact. energy: -0.265
local terms energy: -334.538147
where:
bonds (distance) C4'-P energy: -62.575
bonds (distance) P-C4' energy: -72.088
flat angles C4'-P-C4' energy: -79.352
flat angles P-C4'-P energy: -39.444
tors. eta vs tors. theta energy: -81.079
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -1678.865161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.865161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.086924 (E_RNA)
where:
Base-Base interactions energy: -1181.648
where: short stacking energy: -496.233
Base-Backbone interact. energy: -1.277
local terms energy: -497.161778
where:
bonds (distance) C4'-P energy: -93.060
bonds (distance) P-C4' energy: -88.664
flat angles C4'-P-C4' energy: -99.024
flat angles P-C4'-P energy: -73.102
tors. eta vs tors. theta energy: -143.312
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -1639.425638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.976833 (E_RNA)
where:
Base-Base interactions energy: -1138.116
where: short stacking energy: -490.578
Base-Backbone interact. energy: 3.876
local terms energy: -507.736219
where:
bonds (distance) C4'-P energy: -81.409
bonds (distance) P-C4' energy: -96.007
flat angles C4'-P-C4' energy: -107.915
flat angles P-C4'-P energy: -75.931
tors. eta vs tors. theta energy: -146.474
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -1604.576831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.576831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.818975 (E_RNA)
where:
Base-Base interactions energy: -1121.513
where: short stacking energy: -503.785
Base-Backbone interact. energy: -1.246
local terms energy: -483.060029
where:
bonds (distance) C4'-P energy: -95.849
bonds (distance) P-C4' energy: -82.345
flat angles C4'-P-C4' energy: -91.982
flat angles P-C4'-P energy: -69.342
tors. eta vs tors. theta energy: -143.542
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -1507.535191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.535191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.974953 (E_RNA)
where:
Base-Base interactions energy: -1049.677
where: short stacking energy: -458.850
Base-Backbone interact. energy: -3.015
local terms energy: -457.282662
where:
bonds (distance) C4'-P energy: -76.630
bonds (distance) P-C4' energy: -88.023
flat angles C4'-P-C4' energy: -101.986
flat angles P-C4'-P energy: -66.268
tors. eta vs tors. theta energy: -124.376
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -1470.090421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.090421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.454561 (E_RNA)
where:
Base-Base interactions energy: -1031.628
where: short stacking energy: -450.349
Base-Backbone interact. energy: -1.475
local terms energy: -438.351648
where:
bonds (distance) C4'-P energy: -74.358
bonds (distance) P-C4' energy: -78.682
flat angles C4'-P-C4' energy: -91.311
flat angles P-C4'-P energy: -68.071
tors. eta vs tors. theta energy: -125.930
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -1425.403207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.403207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.360332 (E_RNA)
where:
Base-Base interactions energy: -1009.687
where: short stacking energy: -436.618
Base-Backbone interact. energy: -3.909
local terms energy: -413.764197
where:
bonds (distance) C4'-P energy: -69.147
bonds (distance) P-C4' energy: -70.852
flat angles C4'-P-C4' energy: -93.742
flat angles P-C4'-P energy: -61.069
tors. eta vs tors. theta energy: -118.955
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -1331.210118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.210118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.381029 (E_RNA)
where:
Base-Base interactions energy: -916.910
where: short stacking energy: -376.329
Base-Backbone interact. energy: -1.064
local terms energy: -417.406571
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -88.745
flat angles C4'-P-C4' energy: -94.187
flat angles P-C4'-P energy: -66.183
tors. eta vs tors. theta energy: -100.649
Dist. restrs. and SS energy: 4.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -1344.740776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.740776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.619020 (E_RNA)
where:
Base-Base interactions energy: -950.731
where: short stacking energy: -394.950
Base-Backbone interact. energy: -0.166
local terms energy: -395.721698
where:
bonds (distance) C4'-P energy: -70.686
bonds (distance) P-C4' energy: -62.314
flat angles C4'-P-C4' energy: -93.797
flat angles P-C4'-P energy: -59.784
tors. eta vs tors. theta energy: -109.141
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -1197.419919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.419919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.367419 (E_RNA)
where:
Base-Base interactions energy: -829.254
where: short stacking energy: -339.782
Base-Backbone interact. energy: -0.986
local terms energy: -374.127347
where:
bonds (distance) C4'-P energy: -81.809
bonds (distance) P-C4' energy: -72.418
flat angles C4'-P-C4' energy: -78.947
flat angles P-C4'-P energy: -54.101
tors. eta vs tors. theta energy: -86.852
Dist. restrs. and SS energy: 6.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -1202.328636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.328636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.743112 (E_RNA)
where:
Base-Base interactions energy: -823.710
where: short stacking energy: -339.692
Base-Backbone interact. energy: -0.273
local terms energy: -386.760888
where:
bonds (distance) C4'-P energy: -73.364
bonds (distance) P-C4' energy: -76.797
flat angles C4'-P-C4' energy: -89.911
flat angles P-C4'-P energy: -59.099
tors. eta vs tors. theta energy: -87.590
Dist. restrs. and SS energy: 8.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)