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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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/test-c4f768c1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-c4f768c1/inputs/seq.fa: 1
curr_seq: _GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGCGGCCCCUGAAUGCGGCUAAUCCUAACUGCGGAGCACACACCCUCGAAACACGAGGGCAGUGUGUCGUAACGGGCAACUCUGCAGCGGAACCGACUACUUUGGGUGUCCGCC
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 114 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: 575
n_atoms_counter: 575
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((((((....(((...((((((((((((((((((((.....))))))).)))))(((...)))....)))))))).))).)))..)).)))))).).)))))_
nucl1: 47, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 46, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 45, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 44, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 43, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 42, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 41, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 68, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 67, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 66, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 35, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 34, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 33, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 32, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 31, chain1: 0, <---> nucl2: 83, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 83
nucl1: 30, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 29, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 28, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 24, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 23, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 22, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 17, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 16, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 15, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 14, chain1: 0, <---> nucl2: 97, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 97
nucl1: 13, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 12, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 11, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 10, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 8, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 7, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 6, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 5, chain1: 0, <---> nucl2: 107, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 107
nucl1: 4, chain1: 0, <---> nucl2: 109, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 109
nucl1: 3, chain1: 0, <---> nucl2: 110, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 110
nucl1: 2, chain1: 0, <---> nucl2: 111, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 111
nucl1: 1, chain1: 0, <---> nucl2: 112, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 112
nucl1: 0, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 113
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 114.000000 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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (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: 1
Temperature: 1.100000
Total energy: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (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: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: 3220.082858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3220.082858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.494010 (E_RNA)
where:
Base-Base interactions energy: -16.587
where: short stacking energy: -16.587
Base-Backbone interact. energy: -0.000
local terms energy: -443.906604
where:
bonds (distance) C4'-P energy: -110.760
bonds (distance) P-C4' energy: -102.885
flat angles C4'-P-C4' energy: -83.702
flat angles P-C4'-P energy: -95.746
tors. eta vs tors. theta energy: -50.814
Dist. restrs. and SS energy: 3680.577 (S_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: -912.668768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.668768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.218907 (E_RNA)
where:
Base-Base interactions energy: -639.244
where: short stacking energy: -285.706
Base-Backbone interact. energy: -1.191
local terms energy: -320.784240
where:
bonds (distance) C4'-P energy: -58.102
bonds (distance) P-C4' energy: -68.309
flat angles C4'-P-C4' energy: -78.318
flat angles P-C4'-P energy: -48.577
tors. eta vs tors. theta energy: -67.479
Dist. restrs. and SS energy: 48.550 (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: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -896.424540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.424540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.952322 (E_RNA)
where:
Base-Base interactions energy: -614.704
where: short stacking energy: -257.532
Base-Backbone interact. energy: 0.106
local terms energy: -298.353846
where:
bonds (distance) C4'-P energy: -60.986
bonds (distance) P-C4' energy: -81.499
flat angles C4'-P-C4' energy: -64.360
flat angles P-C4'-P energy: -30.261
tors. eta vs tors. theta energy: -61.248
Dist. restrs. and SS energy: 16.528 (S_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: -854.918117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.918117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.057553 (E_RNA)
where:
Base-Base interactions energy: -597.877
where: short stacking energy: -248.121
Base-Backbone interact. energy: -0.363
local terms energy: -282.817854
where:
bonds (distance) C4'-P energy: -62.378
bonds (distance) P-C4' energy: -70.047
flat angles C4'-P-C4' energy: -56.174
flat angles P-C4'-P energy: -37.965
tors. eta vs tors. theta energy: -56.253
Dist. restrs. and SS energy: 26.139 (S_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: -874.466749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.466749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.584313 (E_RNA)
where:
Base-Base interactions energy: -626.030
where: short stacking energy: -234.927
Base-Backbone interact. energy: -0.807
local terms energy: -261.747924
where:
bonds (distance) C4'-P energy: -65.117
bonds (distance) P-C4' energy: -57.363
flat angles C4'-P-C4' energy: -64.210
flat angles P-C4'-P energy: -34.352
tors. eta vs tors. theta energy: -40.706
Dist. restrs. and SS energy: 14.118 (S_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: -883.918619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.918619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.471483 (E_RNA)
where:
Base-Base interactions energy: -627.321
where: short stacking energy: -234.969
Base-Backbone interact. energy: -0.433
local terms energy: -278.717119
where:
bonds (distance) C4'-P energy: -60.346
bonds (distance) P-C4' energy: -66.379
flat angles C4'-P-C4' energy: -59.636
flat angles P-C4'-P energy: -40.054
tors. eta vs tors. theta energy: -52.302
Dist. restrs. and SS energy: 22.553 (S_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: -743.615216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.615216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.877180 (E_RNA)
where:
Base-Base interactions energy: -484.884
where: short stacking energy: -194.142
Base-Backbone interact. energy: 0.505
local terms energy: -300.498035
where:
bonds (distance) C4'-P energy: -64.124
bonds (distance) P-C4' energy: -76.753
flat angles C4'-P-C4' energy: -70.811
flat angles P-C4'-P energy: -35.214
tors. eta vs tors. theta energy: -53.596
Dist. restrs. and SS energy: 41.262 (S_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: -816.248265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.158574 (E_RNA)
where:
Base-Base interactions energy: -567.936
where: short stacking energy: -217.817
Base-Backbone interact. energy: -2.187
local terms energy: -271.036261
where:
bonds (distance) C4'-P energy: -53.243
bonds (distance) P-C4' energy: -61.840
flat angles C4'-P-C4' energy: -63.441
flat angles P-C4'-P energy: -36.500
tors. eta vs tors. theta energy: -56.012
Dist. restrs. and SS energy: 24.910 (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: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -727.973599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.973599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.622269 (E_RNA)
where:
Base-Base interactions energy: -527.426
where: short stacking energy: -200.028
Base-Backbone interact. energy: -0.962
local terms energy: -239.234226
where:
bonds (distance) C4'-P energy: -48.993
bonds (distance) P-C4' energy: -51.842
flat angles C4'-P-C4' energy: -60.943
flat angles P-C4'-P energy: -37.991
tors. eta vs tors. theta energy: -39.465
Dist. restrs. and SS energy: 39.649 (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: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -597.960474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.960474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.406236 (E_RNA)
where:
Base-Base interactions energy: -424.927
where: short stacking energy: -174.583
Base-Backbone interact. energy: 1.044
local terms energy: -219.522954
where:
bonds (distance) C4'-P energy: -51.707
bonds (distance) P-C4' energy: -60.399
flat angles C4'-P-C4' energy: -46.444
flat angles P-C4'-P energy: -27.650
tors. eta vs tors. theta energy: -33.323
Dist. restrs. and SS energy: 45.446 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -664.367204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.367204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.798708 (E_RNA)
where:
Base-Base interactions energy: -446.463
where: short stacking energy: -178.186
Base-Backbone interact. energy: -0.579
local terms energy: -245.756217
where:
bonds (distance) C4'-P energy: -65.957
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -56.877
flat angles P-C4'-P energy: -28.060
tors. eta vs tors. theta energy: -38.566
Dist. restrs. and SS energy: 28.432 (S_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: -953.030905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.030905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.653018 (E_RNA)
where:
Base-Base interactions energy: -668.092
where: short stacking energy: -293.232
Base-Backbone interact. energy: -1.959
local terms energy: -333.602344
where:
bonds (distance) C4'-P energy: -77.588
bonds (distance) P-C4' energy: -72.418
flat angles C4'-P-C4' energy: -70.433
flat angles P-C4'-P energy: -50.480
tors. eta vs tors. theta energy: -62.684
Dist. restrs. and SS energy: 50.622 (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: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -982.463558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.463558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.430765 (E_RNA)
where:
Base-Base interactions energy: -681.874
where: short stacking energy: -247.295
Base-Backbone interact. energy: 3.829
local terms energy: -312.385838
where:
bonds (distance) C4'-P energy: -68.491
bonds (distance) P-C4' energy: -78.220
flat angles C4'-P-C4' energy: -66.737
flat angles P-C4'-P energy: -46.298
tors. eta vs tors. theta energy: -52.640
Dist. restrs. and SS energy: 7.967 (S_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: -946.155301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.155301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.255507 (E_RNA)
where:
Base-Base interactions energy: -663.339
where: short stacking energy: -254.062
Base-Backbone interact. energy: -1.673
local terms energy: -296.243007
where:
bonds (distance) C4'-P energy: -65.374
bonds (distance) P-C4' energy: -66.147
flat angles C4'-P-C4' energy: -66.950
flat angles P-C4'-P energy: -43.680
tors. eta vs tors. theta energy: -54.093
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: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -1015.645276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.645276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.588808 (E_RNA)
where:
Base-Base interactions energy: -695.559
where: short stacking energy: -282.773
Base-Backbone interact. energy: -0.875
local terms energy: -335.154057
where:
bonds (distance) C4'-P energy: -69.476
bonds (distance) P-C4' energy: -62.849
flat angles C4'-P-C4' energy: -78.649
flat angles P-C4'-P energy: -54.815
tors. eta vs tors. theta energy: -69.366
Dist. restrs. and SS energy: 15.944 (S_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: 3
Temperature: 1.100000
Total energy: -886.673322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.673322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.013740 (E_RNA)
where:
Base-Base interactions energy: -612.459
where: short stacking energy: -263.386
Base-Backbone interact. energy: -1.253
local terms energy: -294.301405
where:
bonds (distance) C4'-P energy: -66.987
bonds (distance) P-C4' energy: -72.098
flat angles C4'-P-C4' energy: -66.052
flat angles P-C4'-P energy: -38.338
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 21.340 (S_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: -873.273329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.273329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.758691 (E_RNA)
where:
Base-Base interactions energy: -600.705
where: short stacking energy: -241.364
Base-Backbone interact. energy: -0.548
local terms energy: -297.505399
where:
bonds (distance) C4'-P energy: -74.244
bonds (distance) P-C4' energy: -60.623
flat angles C4'-P-C4' energy: -64.860
flat angles P-C4'-P energy: -36.052
tors. eta vs tors. theta energy: -61.726
Dist. restrs. and SS energy: 25.485 (S_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: -772.189629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.189629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.244653 (E_RNA)
where:
Base-Base interactions energy: -526.646
where: short stacking energy: -200.339
Base-Backbone interact. energy: -1.321
local terms energy: -281.277846
where:
bonds (distance) C4'-P energy: -66.058
bonds (distance) P-C4' energy: -69.032
flat angles C4'-P-C4' energy: -59.329
flat angles P-C4'-P energy: -41.211
tors. eta vs tors. theta energy: -45.649
Dist. restrs. and SS energy: 37.055 (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: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -857.504477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.504477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.049273 (E_RNA)
where:
Base-Base interactions energy: -621.898
where: short stacking energy: -234.075
Base-Backbone interact. energy: -0.751
local terms energy: -257.400068
where:
bonds (distance) C4'-P energy: -60.365
bonds (distance) P-C4' energy: -60.486
flat angles C4'-P-C4' energy: -47.533
flat angles P-C4'-P energy: -41.373
tors. eta vs tors. theta energy: -47.644
Dist. restrs. and SS energy: 22.545 (S_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: 3
Temperature: 1.300000
Total energy: -700.749519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.749519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.821079 (E_RNA)
where:
Base-Base interactions energy: -518.311
where: short stacking energy: -191.035
Base-Backbone interact. energy: -2.737
local terms energy: -213.772379
where:
bonds (distance) C4'-P energy: -49.563
bonds (distance) P-C4' energy: -42.310
flat angles C4'-P-C4' energy: -55.112
flat angles P-C4'-P energy: -29.693
tors. eta vs tors. theta energy: -37.094
Dist. restrs. and SS energy: 34.072 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -666.203048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.203048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.689222 (E_RNA)
where:
Base-Base interactions energy: -450.095
where: short stacking energy: -185.819
Base-Backbone interact. energy: -2.310
local terms energy: -254.284930
where:
bonds (distance) C4'-P energy: -59.988
bonds (distance) P-C4' energy: -68.322
flat angles C4'-P-C4' energy: -43.671
flat angles P-C4'-P energy: -38.716
tors. eta vs tors. theta energy: -43.587
Dist. restrs. and SS energy: 40.486 (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: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -1016.134132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.401380 (E_RNA)
where:
Base-Base interactions energy: -708.320
where: short stacking energy: -267.386
Base-Backbone interact. energy: -2.354
local terms energy: -324.727054
where:
bonds (distance) C4'-P energy: -78.549
bonds (distance) P-C4' energy: -72.597
flat angles C4'-P-C4' energy: -75.860
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -54.355
Dist. restrs. and SS energy: 19.267 (S_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: -938.372274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.372274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.009830 (E_RNA)
where:
Base-Base interactions energy: -664.886
where: short stacking energy: -260.315
Base-Backbone interact. energy: -1.777
local terms energy: -306.347346
where:
bonds (distance) C4'-P energy: -66.478
bonds (distance) P-C4' energy: -65.231
flat angles C4'-P-C4' energy: -68.025
flat angles P-C4'-P energy: -42.277
tors. eta vs tors. theta energy: -64.337
Dist. restrs. and SS energy: 34.638 (S_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: 4
Temperature: 1.000000
Total energy: -1089.052243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.052243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.331256 (E_RNA)
where:
Base-Base interactions energy: -775.829
where: short stacking energy: -318.738
Base-Backbone interact. energy: -0.705
local terms energy: -327.797844
where:
bonds (distance) C4'-P energy: -76.660
bonds (distance) P-C4' energy: -61.674
flat angles C4'-P-C4' energy: -75.725
flat angles P-C4'-P energy: -40.530
tors. eta vs tors. theta energy: -73.209
Dist. restrs. and SS energy: 15.279 (S_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: 4
Temperature: 1.050000
Total energy: -959.887153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.887153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.808577 (E_RNA)
where:
Base-Base interactions energy: -676.292
where: short stacking energy: -261.928
Base-Backbone interact. energy: -1.227
local terms energy: -301.289389
where:
bonds (distance) C4'-P energy: -69.594
bonds (distance) P-C4' energy: -75.061
flat angles C4'-P-C4' energy: -64.228
flat angles P-C4'-P energy: -31.500
tors. eta vs tors. theta energy: -60.907
Dist. restrs. and SS energy: 18.921 (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: 4
Temperature: 1.100000
Total energy: -933.424241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.424241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.927687 (E_RNA)
where:
Base-Base interactions energy: -665.583
where: short stacking energy: -276.481
Base-Backbone interact. energy: -1.756
local terms energy: -299.589298
where:
bonds (distance) C4'-P energy: -49.412
bonds (distance) P-C4' energy: -63.205
flat angles C4'-P-C4' energy: -63.758
flat angles P-C4'-P energy: -49.815
tors. eta vs tors. theta energy: -73.400
Dist. restrs. and SS energy: 33.503 (S_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: 4
Temperature: 1.150000
Total energy: -939.734908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.734908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.852331 (E_RNA)
where:
Base-Base interactions energy: -705.800
where: short stacking energy: -276.841
Base-Backbone interact. energy: 0.009
local terms energy: -256.061440
where:
bonds (distance) C4'-P energy: -55.458
bonds (distance) P-C4' energy: -53.659
flat angles C4'-P-C4' energy: -56.882
flat angles P-C4'-P energy: -27.587
tors. eta vs tors. theta energy: -62.474
Dist. restrs. and SS energy: 22.117 (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: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -912.902661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.902661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.785474 (E_RNA)
where:
Base-Base interactions energy: -659.517
where: short stacking energy: -256.778
Base-Backbone interact. energy: -1.857
local terms energy: -273.412116
where:
bonds (distance) C4'-P energy: -56.904
bonds (distance) P-C4' energy: -63.210
flat angles C4'-P-C4' energy: -61.981
flat angles P-C4'-P energy: -36.491
tors. eta vs tors. theta energy: -54.827
Dist. restrs. and SS energy: 21.883 (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: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -801.554093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.554093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.304851 (E_RNA)
where:
Base-Base interactions energy: -563.151
where: short stacking energy: -220.614
Base-Backbone interact. energy: -0.558
local terms energy: -270.596348
where:
bonds (distance) C4'-P energy: -63.750
bonds (distance) P-C4' energy: -60.427
flat angles C4'-P-C4' energy: -56.802
flat angles P-C4'-P energy: -34.046
tors. eta vs tors. theta energy: -55.572
Dist. restrs. and SS energy: 32.751 (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: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -858.897781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.897781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.581529 (E_RNA)
where:
Base-Base interactions energy: -625.679
where: short stacking energy: -238.294
Base-Backbone interact. energy: -1.694
local terms energy: -255.208604
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -54.236
flat angles C4'-P-C4' energy: -58.182
flat angles P-C4'-P energy: -36.367
tors. eta vs tors. theta energy: -52.397
Dist. restrs. and SS energy: 23.684 (S_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: -718.198740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.198740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.345991 (E_RNA)
where:
Base-Base interactions energy: -523.011
where: short stacking energy: -198.060
Base-Backbone interact. energy: -0.934
local terms energy: -229.401220
where:
bonds (distance) C4'-P energy: -50.814
bonds (distance) P-C4' energy: -53.454
flat angles C4'-P-C4' energy: -51.989
flat angles P-C4'-P energy: -31.590
tors. eta vs tors. theta energy: -41.555
Dist. restrs. and SS energy: 35.147 (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: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -1024.185904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.185904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.764779 (E_RNA)
where:
Base-Base interactions energy: -701.111
where: short stacking energy: -248.119
Base-Backbone interact. energy: -0.922
local terms energy: -335.732569
where:
bonds (distance) C4'-P energy: -83.028
bonds (distance) P-C4' energy: -73.368
flat angles C4'-P-C4' energy: -71.793
flat angles P-C4'-P energy: -47.143
tors. eta vs tors. theta energy: -60.401
Dist. restrs. and SS energy: 13.579 (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: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -1120.808654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.808654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.251224 (E_RNA)
where:
Base-Base interactions energy: -810.948
where: short stacking energy: -319.894
Base-Backbone interact. energy: -0.045
local terms energy: -324.258236
where:
bonds (distance) C4'-P energy: -71.337
bonds (distance) P-C4' energy: -65.898
flat angles C4'-P-C4' energy: -67.809
flat angles P-C4'-P energy: -49.505
tors. eta vs tors. theta energy: -69.710
Dist. restrs. and SS energy: 14.443 (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: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -986.045258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.045258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.319532 (E_RNA)
where:
Base-Base interactions energy: -697.688
where: short stacking energy: -276.424
Base-Backbone interact. energy: -2.662
local terms energy: -299.968681
where:
bonds (distance) C4'-P energy: -55.769
bonds (distance) P-C4' energy: -73.325
flat angles C4'-P-C4' energy: -66.437
flat angles P-C4'-P energy: -40.041
tors. eta vs tors. theta energy: -64.397
Dist. restrs. and SS energy: 14.274 (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: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -983.395198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.395198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.488638 (E_RNA)
where:
Base-Base interactions energy: -702.683
where: short stacking energy: -269.737
Base-Backbone interact. energy: -1.932
local terms energy: -303.873610
where:
bonds (distance) C4'-P energy: -56.122
bonds (distance) P-C4' energy: -69.491
flat angles C4'-P-C4' energy: -68.597
flat angles P-C4'-P energy: -42.042
tors. eta vs tors. theta energy: -67.622
Dist. restrs. and SS energy: 25.093 (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: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -930.960369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.960369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.807742 (E_RNA)
where:
Base-Base interactions energy: -650.653
where: short stacking energy: -261.859
Base-Backbone interact. energy: -1.841
local terms energy: -306.313704
where:
bonds (distance) C4'-P energy: -73.853
bonds (distance) P-C4' energy: -62.486
flat angles C4'-P-C4' energy: -74.331
flat angles P-C4'-P energy: -35.554
tors. eta vs tors. theta energy: -60.090
Dist. restrs. and SS energy: 27.847 (S_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: 5
Temperature: 1.150000
Total energy: -923.422160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.422160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.932770 (E_RNA)
where:
Base-Base interactions energy: -667.707
where: short stacking energy: -261.778
Base-Backbone interact. energy: -0.981
local terms energy: -276.245441
where:
bonds (distance) C4'-P energy: -59.251
bonds (distance) P-C4' energy: -63.938
flat angles C4'-P-C4' energy: -60.517
flat angles P-C4'-P energy: -37.874
tors. eta vs tors. theta energy: -54.665
Dist. restrs. and SS energy: 21.511 (S_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: 5
Temperature: 1.200000
Total energy: -973.342084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.342084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.502770 (E_RNA)
where:
Base-Base interactions energy: -683.843
where: short stacking energy: -262.322
Base-Backbone interact. energy: -1.968
local terms energy: -302.691450
where:
bonds (distance) C4'-P energy: -54.372
bonds (distance) P-C4' energy: -57.243
flat angles C4'-P-C4' energy: -69.079
flat angles P-C4'-P energy: -49.537
tors. eta vs tors. theta energy: -72.461
Dist. restrs. and SS energy: 15.161 (S_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: -807.908721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.908721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.643170 (E_RNA)
where:
Base-Base interactions energy: -563.563
where: short stacking energy: -237.965
Base-Backbone interact. energy: -0.941
local terms energy: -273.139191
where:
bonds (distance) C4'-P energy: -64.944
bonds (distance) P-C4' energy: -66.358
flat angles C4'-P-C4' energy: -60.187
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -58.771
Dist. restrs. and SS energy: 29.734 (S_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: 5
Temperature: 1.300000
Total energy: -857.911885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.911885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.193518 (E_RNA)
where:
Base-Base interactions energy: -615.029
where: short stacking energy: -240.096
Base-Backbone interact. energy: 4.500
local terms energy: -274.664668
where:
bonds (distance) C4'-P energy: -56.756
bonds (distance) P-C4' energy: -65.024
flat angles C4'-P-C4' energy: -61.838
flat angles P-C4'-P energy: -37.783
tors. eta vs tors. theta energy: -53.264
Dist. restrs. and SS energy: 27.282 (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: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -775.442877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.442877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.203021 (E_RNA)
where:
Base-Base interactions energy: -554.428
where: short stacking energy: -244.018
Base-Backbone interact. energy: -1.189
local terms energy: -245.585976
where:
bonds (distance) C4'-P energy: -43.943
bonds (distance) P-C4' energy: -61.985
flat angles C4'-P-C4' energy: -53.811
flat angles P-C4'-P energy: -28.948
tors. eta vs tors. theta energy: -56.899
Dist. restrs. and SS energy: 25.760 (S_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: 6
Temperature: 0.900000
Total energy: -1163.707004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.707004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.212784 (E_RNA)
where:
Base-Base interactions energy: -834.023
where: short stacking energy: -330.898
Base-Backbone interact. energy: 2.504
local terms energy: -347.693626
where:
bonds (distance) C4'-P energy: -77.714
bonds (distance) P-C4' energy: -75.643
flat angles C4'-P-C4' energy: -68.493
flat angles P-C4'-P energy: -43.664
tors. eta vs tors. theta energy: -82.179
Dist. restrs. and SS energy: 15.506 (S_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: 6
Temperature: 0.950000
Total energy: -1011.598421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.598421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.974912 (E_RNA)
where:
Base-Base interactions energy: -727.213
where: short stacking energy: -253.936
Base-Backbone interact. energy: 3.116
local terms energy: -303.878104
where:
bonds (distance) C4'-P energy: -71.214
bonds (distance) P-C4' energy: -66.528
flat angles C4'-P-C4' energy: -74.750
flat angles P-C4'-P energy: -42.116
tors. eta vs tors. theta energy: -49.271
Dist. restrs. and SS energy: 16.376 (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: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -1063.311986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.311986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.092268 (E_RNA)
where:
Base-Base interactions energy: -770.190
where: short stacking energy: -309.431
Base-Backbone interact. energy: -4.024
local terms energy: -318.877760
where:
bonds (distance) C4'-P energy: -71.304
bonds (distance) P-C4' energy: -68.773
flat angles C4'-P-C4' energy: -66.044
flat angles P-C4'-P energy: -38.675
tors. eta vs tors. theta energy: -74.082
Dist. restrs. and SS energy: 29.780 (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: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -992.814155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.814155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.236205 (E_RNA)
where:
Base-Base interactions energy: -702.531
where: short stacking energy: -270.878
Base-Backbone interact. energy: -1.822
local terms energy: -301.882968
where:
bonds (distance) C4'-P energy: -67.920
bonds (distance) P-C4' energy: -55.039
flat angles C4'-P-C4' energy: -72.406
flat angles P-C4'-P energy: -44.915
tors. eta vs tors. theta energy: -61.602
Dist. restrs. and SS energy: 13.422 (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: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -1004.500559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.500559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.467373 (E_RNA)
where:
Base-Base interactions energy: -722.852
where: short stacking energy: -294.045
Base-Backbone interact. energy: -1.319
local terms energy: -304.297091
where:
bonds (distance) C4'-P energy: -66.299
bonds (distance) P-C4' energy: -57.650
flat angles C4'-P-C4' energy: -67.027
flat angles P-C4'-P energy: -46.012
tors. eta vs tors. theta energy: -67.309
Dist. restrs. and SS energy: 23.967 (S_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: 6
Temperature: 1.150000
Total energy: -940.824596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.824596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.109116 (E_RNA)
where:
Base-Base interactions energy: -655.532
where: short stacking energy: -260.398
Base-Backbone interact. energy: -1.388
local terms energy: -304.188635
where:
bonds (distance) C4'-P energy: -63.991
bonds (distance) P-C4' energy: -74.127
flat angles C4'-P-C4' energy: -69.919
flat angles P-C4'-P energy: -38.657
tors. eta vs tors. theta energy: -57.495
Dist. restrs. and SS energy: 20.285 (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: 8
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -968.585457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.585457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.081233 (E_RNA)
where:
Base-Base interactions energy: -714.692
where: short stacking energy: -279.810
Base-Backbone interact. energy: -0.965
local terms energy: -274.424817
where:
bonds (distance) C4'-P energy: -51.404
bonds (distance) P-C4' energy: -58.825
flat angles C4'-P-C4' energy: -60.190
flat angles P-C4'-P energy: -37.361
tors. eta vs tors. theta energy: -66.645
Dist. restrs. and SS energy: 21.496 (S_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: 6
Temperature: 1.250000
Total energy: -801.262904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.262904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.728445 (E_RNA)
where:
Base-Base interactions energy: -567.136
where: short stacking energy: -217.383
Base-Backbone interact. energy: -0.823
local terms energy: -264.769071
where:
bonds (distance) C4'-P energy: -56.592
bonds (distance) P-C4' energy: -51.619
flat angles C4'-P-C4' energy: -67.193
flat angles P-C4'-P energy: -35.830
tors. eta vs tors. theta energy: -53.535
Dist. restrs. and SS energy: 31.466 (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: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -908.590143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.590143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.348238 (E_RNA)
where:
Base-Base interactions energy: -670.273
where: short stacking energy: -264.155
Base-Backbone interact. energy: -1.666
local terms energy: -272.408481
where:
bonds (distance) C4'-P energy: -57.628
bonds (distance) P-C4' energy: -59.302
flat angles C4'-P-C4' energy: -60.643
flat angles P-C4'-P energy: -33.999
tors. eta vs tors. theta energy: -60.837
Dist. restrs. and SS energy: 35.758 (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: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -817.334087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.334087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.338509 (E_RNA)
where:
Base-Base interactions energy: -585.440
where: short stacking energy: -217.170
Base-Backbone interact. energy: -1.789
local terms energy: -249.109996
where:
bonds (distance) C4'-P energy: -51.485
bonds (distance) P-C4' energy: -59.253
flat angles C4'-P-C4' energy: -55.810
flat angles P-C4'-P energy: -36.825
tors. eta vs tors. theta energy: -45.737
Dist. restrs. and SS energy: 19.004 (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: 7
Temperature: 0.900000
Total energy: -1180.651307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.651307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.807702 (E_RNA)
where:
Base-Base interactions energy: -841.885
where: short stacking energy: -307.464
Base-Backbone interact. energy: 0.201
local terms energy: -351.123660
where:
bonds (distance) C4'-P energy: -74.491
bonds (distance) P-C4' energy: -76.326
flat angles C4'-P-C4' energy: -70.996
flat angles P-C4'-P energy: -53.497
tors. eta vs tors. theta energy: -75.814
Dist. restrs. and SS energy: 12.156 (S_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: 7
Temperature: 0.950000
Total energy: -1091.411579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.411579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.449578 (E_RNA)
where:
Base-Base interactions energy: -778.779
where: short stacking energy: -297.328
Base-Backbone interact. energy: -0.527
local terms energy: -335.142873
where:
bonds (distance) C4'-P energy: -69.529
bonds (distance) P-C4' energy: -69.943
flat angles C4'-P-C4' energy: -70.367
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -75.960
Dist. restrs. and SS energy: 23.038 (S_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: 7
Temperature: 1.000000
Total energy: -968.600235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.458927 (E_RNA)
where:
Base-Base interactions energy: -683.839
where: short stacking energy: -245.164
Base-Backbone interact. energy: 2.820
local terms energy: -303.439067
where:
bonds (distance) C4'-P energy: -60.273
bonds (distance) P-C4' energy: -74.046
flat angles C4'-P-C4' energy: -71.691
flat angles P-C4'-P energy: -42.588
tors. eta vs tors. theta energy: -54.841
Dist. restrs. and SS energy: 15.859 (S_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: 7
Temperature: 1.050000
Total energy: -1017.190798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.190798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.079560 (E_RNA)
where:
Base-Base interactions energy: -715.313
where: short stacking energy: -300.519
Base-Backbone interact. energy: 2.823
local terms energy: -315.589074
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -60.977
flat angles C4'-P-C4' energy: -73.771
flat angles P-C4'-P energy: -46.560
tors. eta vs tors. theta energy: -66.444
Dist. restrs. and SS energy: 10.889 (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: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -987.170283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.170283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.458746 (E_RNA)
where:
Base-Base interactions energy: -685.697
where: short stacking energy: -280.054
Base-Backbone interact. energy: -2.189
local terms energy: -312.572760
where:
bonds (distance) C4'-P energy: -74.982
bonds (distance) P-C4' energy: -68.069
flat angles C4'-P-C4' energy: -65.000
flat angles P-C4'-P energy: -38.181
tors. eta vs tors. theta energy: -66.341
Dist. restrs. and SS energy: 13.288 (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: 8
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -1079.731378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.583851 (E_RNA)
where:
Base-Base interactions energy: -758.767
where: short stacking energy: -306.500
Base-Backbone interact. energy: -0.384
local terms energy: -329.432680
where:
bonds (distance) C4'-P energy: -62.965
bonds (distance) P-C4' energy: -61.205
flat angles C4'-P-C4' energy: -62.889
flat angles P-C4'-P energy: -58.465
tors. eta vs tors. theta energy: -83.908
Dist. restrs. and SS energy: 8.852 (S_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: 7
Temperature: 1.200000
Total energy: -913.441855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.441855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.837481 (E_RNA)
where:
Base-Base interactions energy: -648.127
where: short stacking energy: -274.013
Base-Backbone interact. energy: -1.952
local terms energy: -283.758671
where:
bonds (distance) C4'-P energy: -65.565
bonds (distance) P-C4' energy: -57.913
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -34.264
tors. eta vs tors. theta energy: -57.205
Dist. restrs. and SS energy: 20.396 (S_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: 7
Temperature: 1.250000
Total energy: -975.596195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.596195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.757288 (E_RNA)
where:
Base-Base interactions energy: -680.953
where: short stacking energy: -255.741
Base-Backbone interact. energy: -0.556
local terms energy: -308.248595
where:
bonds (distance) C4'-P energy: -59.699
bonds (distance) P-C4' energy: -66.507
flat angles C4'-P-C4' energy: -81.902
flat angles P-C4'-P energy: -36.601
tors. eta vs tors. theta energy: -63.539
Dist. restrs. and SS energy: 14.161 (S_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: 7
Temperature: 1.300000
Total energy: -826.461687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.461687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.261647 (E_RNA)
where:
Base-Base interactions energy: -583.267
where: short stacking energy: -224.490
Base-Backbone interact. energy: -1.632
local terms energy: -266.362579
where:
bonds (distance) C4'-P energy: -56.479
bonds (distance) P-C4' energy: -71.451
flat angles C4'-P-C4' energy: -63.484
flat angles P-C4'-P energy: -27.123
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 24.800 (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: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -913.589468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.589468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.864889 (E_RNA)
where:
Base-Base interactions energy: -694.621
where: short stacking energy: -253.616
Base-Backbone interact. energy: 0.778
local terms energy: -229.021973
where:
bonds (distance) C4'-P energy: -47.369
bonds (distance) P-C4' energy: -40.196
flat angles C4'-P-C4' energy: -44.108
flat angles P-C4'-P energy: -35.489
tors. eta vs tors. theta energy: -61.861
Dist. restrs. and SS energy: 9.275 (S_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: 8
Temperature: 0.900000
Total energy: -1186.004960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.004960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.159395 (E_RNA)
where:
Base-Base interactions energy: -849.485
where: short stacking energy: -323.997
Base-Backbone interact. energy: -1.106
local terms energy: -345.568661
where:
bonds (distance) C4'-P energy: -68.932
bonds (distance) P-C4' energy: -75.745
flat angles C4'-P-C4' energy: -71.841
flat angles P-C4'-P energy: -47.957
tors. eta vs tors. theta energy: -81.094
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: 2, replica: 7
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -1082.117486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.117486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.404333 (E_RNA)
where:
Base-Base interactions energy: -758.408
where: short stacking energy: -302.060
Base-Backbone interact. energy: -1.834
local terms energy: -349.162216
where:
bonds (distance) C4'-P energy: -65.025
bonds (distance) P-C4' energy: -77.268
flat angles C4'-P-C4' energy: -71.060
flat angles P-C4'-P energy: -51.353
tors. eta vs tors. theta energy: -84.456
Dist. restrs. and SS energy: 27.287 (S_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: 8
Temperature: 1.000000
Total energy: -1080.603860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.603860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.853309 (E_RNA)
where:
Base-Base interactions energy: -760.231
where: short stacking energy: -319.792
Base-Backbone interact. energy: -0.892
local terms energy: -334.730849
where:
bonds (distance) C4'-P energy: -73.749
bonds (distance) P-C4' energy: -72.708
flat angles C4'-P-C4' energy: -76.196
flat angles P-C4'-P energy: -49.815
tors. eta vs tors. theta energy: -62.262
Dist. restrs. and SS energy: 15.249 (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: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -982.712211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.712211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.228553 (E_RNA)
where:
Base-Base interactions energy: -703.476
where: short stacking energy: -261.233
Base-Backbone interact. energy: -2.175
local terms energy: -293.577472
where:
bonds (distance) C4'-P energy: -65.554
bonds (distance) P-C4' energy: -61.807
flat angles C4'-P-C4' energy: -66.412
flat angles P-C4'-P energy: -35.998
tors. eta vs tors. theta energy: -63.806
Dist. restrs. and SS energy: 16.516 (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: 8
Temperature: 1.100000
Total energy: -1104.668809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.668809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.682986 (E_RNA)
where:
Base-Base interactions energy: -798.136
where: short stacking energy: -299.664
Base-Backbone interact. energy: 2.182
local terms energy: -315.729184
where:
bonds (distance) C4'-P energy: -61.834
bonds (distance) P-C4' energy: -64.265
flat angles C4'-P-C4' energy: -63.610
flat angles P-C4'-P energy: -49.701
tors. eta vs tors. theta energy: -76.320
Dist. restrs. and SS energy: 7.014 (S_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: 8
Temperature: 1.150000
Total energy: -957.476291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.476291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.055183 (E_RNA)
where:
Base-Base interactions energy: -690.451
where: short stacking energy: -271.045
Base-Backbone interact. energy: -1.101
local terms energy: -287.503782
where:
bonds (distance) C4'-P energy: -61.048
bonds (distance) P-C4' energy: -61.696
flat angles C4'-P-C4' energy: -66.715
flat angles P-C4'-P energy: -36.297
tors. eta vs tors. theta energy: -61.748
Dist. restrs. and SS energy: 21.579 (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: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -959.845610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.845610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.642841 (E_RNA)
where:
Base-Base interactions energy: -689.869
where: short stacking energy: -253.963
Base-Backbone interact. energy: 0.272
local terms energy: -289.045823
where:
bonds (distance) C4'-P energy: -73.642
bonds (distance) P-C4' energy: -52.166
flat angles C4'-P-C4' energy: -66.621
flat angles P-C4'-P energy: -31.855
tors. eta vs tors. theta energy: -64.762
Dist. restrs. and SS energy: 18.797 (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: 3
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -913.583840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.583840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.379359 (E_RNA)
where:
Base-Base interactions energy: -644.082
where: short stacking energy: -241.321
Base-Backbone interact. energy: -2.230
local terms energy: -281.067793
where:
bonds (distance) C4'-P energy: -57.627
bonds (distance) P-C4' energy: -60.522
flat angles C4'-P-C4' energy: -60.781
flat angles P-C4'-P energy: -35.410
tors. eta vs tors. theta energy: -66.728
Dist. restrs. and SS energy: 13.796 (S_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: 8
Temperature: 1.300000
Total energy: -974.857586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.857586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.790621 (E_RNA)
where:
Base-Base interactions energy: -695.846
where: short stacking energy: -273.205
Base-Backbone interact. energy: -1.441
local terms energy: -287.504321
where:
bonds (distance) C4'-P energy: -60.608
bonds (distance) P-C4' energy: -42.126
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -42.235
tors. eta vs tors. theta energy: -73.987
Dist. restrs. and SS energy: 9.933 (S_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: 8
Temperature: 1.350000
Total energy: -833.988687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.988687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.388261 (E_RNA)
where:
Base-Base interactions energy: -611.350
where: short stacking energy: -233.313
Base-Backbone interact. energy: 0.479
local terms energy: -239.517425
where:
bonds (distance) C4'-P energy: -44.124
bonds (distance) P-C4' energy: -58.938
flat angles C4'-P-C4' energy: -54.048
flat angles P-C4'-P energy: -36.245
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 16.400 (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: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1197.739201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.739201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.119037 (E_RNA)
where:
Base-Base interactions energy: -848.552
where: short stacking energy: -332.067
Base-Backbone interact. energy: -1.696
local terms energy: -358.870752
where:
bonds (distance) C4'-P energy: -71.194
bonds (distance) P-C4' energy: -76.118
flat angles C4'-P-C4' energy: -78.440
flat angles P-C4'-P energy: -48.740
tors. eta vs tors. theta energy: -84.380
Dist. restrs. and SS energy: 11.380 (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: 7
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1109.948732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.948732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.645969 (E_RNA)
where:
Base-Base interactions energy: -792.020
where: short stacking energy: -324.649
Base-Backbone interact. energy: -1.810
local terms energy: -342.816792
where:
bonds (distance) C4'-P energy: -73.841
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -72.799
flat angles P-C4'-P energy: -43.162
tors. eta vs tors. theta energy: -80.814
Dist. restrs. and SS energy: 26.697 (S_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: -1059.028328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.028328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.065299 (E_RNA)
where:
Base-Base interactions energy: -728.796
where: short stacking energy: -293.572
Base-Backbone interact. energy: -0.256
local terms energy: -344.013440
where:
bonds (distance) C4'-P energy: -78.852
bonds (distance) P-C4' energy: -75.334
flat angles C4'-P-C4' energy: -75.216
flat angles P-C4'-P energy: -37.402
tors. eta vs tors. theta energy: -77.211
Dist. restrs. and SS energy: 14.037 (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: 8
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1153.038303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.038303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.237054 (E_RNA)
where:
Base-Base interactions energy: -827.900
where: short stacking energy: -329.089
Base-Backbone interact. energy: -1.027
local terms energy: -330.310902
where:
bonds (distance) C4'-P energy: -68.833
bonds (distance) P-C4' energy: -75.172
flat angles C4'-P-C4' energy: -53.300
flat angles P-C4'-P energy: -46.186
tors. eta vs tors. theta energy: -86.821
Dist. restrs. and SS energy: 6.199 (S_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: 9
Temperature: 1.100000
Total energy: -975.364822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.364822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.731489 (E_RNA)
where:
Base-Base interactions energy: -699.554
where: short stacking energy: -264.546
Base-Backbone interact. energy: -0.682
local terms energy: -293.495371
where:
bonds (distance) C4'-P energy: -65.734
bonds (distance) P-C4' energy: -59.135
flat angles C4'-P-C4' energy: -67.206
flat angles P-C4'-P energy: -39.023
tors. eta vs tors. theta energy: -62.397
Dist. restrs. and SS energy: 18.367 (S_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: 9
Temperature: 1.150000
Total energy: -1030.415850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.262680 (E_RNA)
where:
Base-Base interactions energy: -740.226
where: short stacking energy: -293.589
Base-Backbone interact. energy: -1.113
local terms energy: -307.923393
where:
bonds (distance) C4'-P energy: -65.420
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -64.439
flat angles P-C4'-P energy: -43.078
tors. eta vs tors. theta energy: -79.523
Dist. restrs. and SS energy: 18.847 (S_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: 9
Temperature: 1.200000
Total energy: -916.421246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.421246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.270864 (E_RNA)
where:
Base-Base interactions energy: -654.888
where: short stacking energy: -258.638
Base-Backbone interact. energy: -2.191
local terms energy: -288.192206
where:
bonds (distance) C4'-P energy: -60.932
bonds (distance) P-C4' energy: -69.362
flat angles C4'-P-C4' energy: -59.179
flat angles P-C4'-P energy: -39.822
tors. eta vs tors. theta energy: -58.897
Dist. restrs. and SS energy: 28.850 (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: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -1003.914909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.914909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.025435 (E_RNA)
where:
Base-Base interactions energy: -725.023
where: short stacking energy: -275.972
Base-Backbone interact. energy: -1.239
local terms energy: -288.762913
where:
bonds (distance) C4'-P energy: -65.464
bonds (distance) P-C4' energy: -47.709
flat angles C4'-P-C4' energy: -67.011
flat angles P-C4'-P energy: -36.284
tors. eta vs tors. theta energy: -72.294
Dist. restrs. and SS energy: 11.111 (S_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: 9
Temperature: 1.300000
Total energy: -868.746581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.746581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.757323 (E_RNA)
where:
Base-Base interactions energy: -636.610
where: short stacking energy: -254.239
Base-Backbone interact. energy: -1.180
local terms energy: -255.967478
where:
bonds (distance) C4'-P energy: -53.562
bonds (distance) P-C4' energy: -61.719
flat angles C4'-P-C4' energy: -56.924
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -60.423
Dist. restrs. and SS energy: 25.011 (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: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -855.466500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.466500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.823865 (E_RNA)
where:
Base-Base interactions energy: -607.910
where: short stacking energy: -234.127
Base-Backbone interact. energy: -1.706
local terms energy: -267.208220
where:
bonds (distance) C4'-P energy: -59.264
bonds (distance) P-C4' energy: -53.518
flat angles C4'-P-C4' energy: -58.327
flat angles P-C4'-P energy: -42.349
tors. eta vs tors. theta energy: -53.751
Dist. restrs. and SS energy: 21.357 (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: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1193.085792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.054274 (E_RNA)
where:
Base-Base interactions energy: -853.439
where: short stacking energy: -348.323
Base-Backbone interact. energy: 1.284
local terms energy: -348.899203
where:
bonds (distance) C4'-P energy: -68.670
bonds (distance) P-C4' energy: -69.966
flat angles C4'-P-C4' energy: -75.984
flat angles P-C4'-P energy: -42.576
tors. eta vs tors. theta energy: -91.703
Dist. restrs. and SS energy: 7.968 (S_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: 10
Temperature: 0.950000
Total energy: -1090.017328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.017328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.022923 (E_RNA)
where:
Base-Base interactions energy: -773.795
where: short stacking energy: -310.582
Base-Backbone interact. energy: 0.165
local terms energy: -344.392191
where:
bonds (distance) C4'-P energy: -75.872
bonds (distance) P-C4' energy: -69.045
flat angles C4'-P-C4' energy: -64.655
flat angles P-C4'-P energy: -54.423
tors. eta vs tors. theta energy: -80.398
Dist. restrs. and SS energy: 28.006 (S_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: 10
Temperature: 1.000000
Total energy: -1225.305891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.305891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.069239 (E_RNA)
where:
Base-Base interactions energy: -865.774
where: short stacking energy: -344.311
Base-Backbone interact. energy: 0.076
local terms energy: -364.371769
where:
bonds (distance) C4'-P energy: -72.032
bonds (distance) P-C4' energy: -71.831
flat angles C4'-P-C4' energy: -82.709
flat angles P-C4'-P energy: -49.346
tors. eta vs tors. theta energy: -88.453
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: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -1046.208198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.208198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.157874 (E_RNA)
where:
Base-Base interactions energy: -750.731
where: short stacking energy: -330.280
Base-Backbone interact. energy: -1.595
local terms energy: -323.832322
where:
bonds (distance) C4'-P energy: -60.000
bonds (distance) P-C4' energy: -63.491
flat angles C4'-P-C4' energy: -80.036
flat angles P-C4'-P energy: -39.153
tors. eta vs tors. theta energy: -81.154
Dist. restrs. and SS energy: 29.950 (S_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: 10
Temperature: 1.100000
Total energy: -1052.109864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.109864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.023651 (E_RNA)
where:
Base-Base interactions energy: -748.119
where: short stacking energy: -303.452
Base-Backbone interact. energy: 0.898
local terms energy: -321.802136
where:
bonds (distance) C4'-P energy: -62.274
bonds (distance) P-C4' energy: -68.970
flat angles C4'-P-C4' energy: -71.004
flat angles P-C4'-P energy: -42.410
tors. eta vs tors. theta energy: -77.144
Dist. restrs. and SS energy: 16.914 (S_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: 10
Temperature: 1.150000
Total energy: -903.363970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.363970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.523726 (E_RNA)
where:
Base-Base interactions energy: -657.860
where: short stacking energy: -242.905
Base-Backbone interact. energy: -0.135
local terms energy: -267.528445
where:
bonds (distance) C4'-P energy: -56.259
bonds (distance) P-C4' energy: -61.189
flat angles C4'-P-C4' energy: -54.330
flat angles P-C4'-P energy: -37.431
tors. eta vs tors. theta energy: -58.320
Dist. restrs. and SS energy: 22.160 (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: 9
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -992.792508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.792508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.998162 (E_RNA)
where:
Base-Base interactions energy: -712.522
where: short stacking energy: -275.155
Base-Backbone interact. energy: -1.962
local terms energy: -297.513527
where:
bonds (distance) C4'-P energy: -69.754
bonds (distance) P-C4' energy: -59.542
flat angles C4'-P-C4' energy: -63.987
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -63.790
Dist. restrs. and SS energy: 19.206 (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: 10
Temperature: 1.250000
Total energy: -904.397862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.397862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.476286 (E_RNA)
where:
Base-Base interactions energy: -660.402
where: short stacking energy: -274.002
Base-Backbone interact. energy: 1.046
local terms energy: -263.119596
where:
bonds (distance) C4'-P energy: -55.346
bonds (distance) P-C4' energy: -62.236
flat angles C4'-P-C4' energy: -52.234
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -67.296
Dist. restrs. and SS energy: 18.078 (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: 6
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -881.341960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.341960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.064197 (E_RNA)
where:
Base-Base interactions energy: -648.086
where: short stacking energy: -261.474
Base-Backbone interact. energy: 0.517
local terms energy: -258.495742
where:
bonds (distance) C4'-P energy: -56.318
bonds (distance) P-C4' energy: -47.796
flat angles C4'-P-C4' energy: -61.730
flat angles P-C4'-P energy: -28.627
tors. eta vs tors. theta energy: -64.026
Dist. restrs. and SS energy: 24.722 (S_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: 10
Temperature: 1.350000
Total energy: -832.191823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.191823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.202719 (E_RNA)
where:
Base-Base interactions energy: -616.848
where: short stacking energy: -237.670
Base-Backbone interact. energy: 2.651
local terms energy: -241.005806
where:
bonds (distance) C4'-P energy: -44.929
bonds (distance) P-C4' energy: -63.515
flat angles C4'-P-C4' energy: -53.361
flat angles P-C4'-P energy: -36.743
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 23.011 (S_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: 11
Temperature: 0.900000
Total energy: -1198.501539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.501539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.650179 (E_RNA)
where:
Base-Base interactions energy: -871.215
where: short stacking energy: -332.138
Base-Backbone interact. energy: 2.301
local terms energy: -336.735762
where:
bonds (distance) C4'-P energy: -72.136
bonds (distance) P-C4' energy: -68.543
flat angles C4'-P-C4' energy: -71.664
flat angles P-C4'-P energy: -40.241
tors. eta vs tors. theta energy: -84.152
Dist. restrs. and SS energy: 7.149 (S_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: 11
Temperature: 0.950000
Total energy: -1229.574458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.574458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.950540 (E_RNA)
where:
Base-Base interactions energy: -866.758
where: short stacking energy: -347.504
Base-Backbone interact. energy: -1.720
local terms energy: -367.472393
where:
bonds (distance) C4'-P energy: -75.464
bonds (distance) P-C4' energy: -75.081
flat angles C4'-P-C4' energy: -75.057
flat angles P-C4'-P energy: -49.796
tors. eta vs tors. theta energy: -92.075
Dist. restrs. and SS energy: 6.376 (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: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -1090.964239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.964239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.354154 (E_RNA)
where:
Base-Base interactions energy: -789.263
where: short stacking energy: -308.806
Base-Backbone interact. energy: 0.376
local terms energy: -323.467288
where:
bonds (distance) C4'-P energy: -64.687
bonds (distance) P-C4' energy: -75.120
flat angles C4'-P-C4' energy: -72.051
flat angles P-C4'-P energy: -38.288
tors. eta vs tors. theta energy: -73.321
Dist. restrs. and SS energy: 21.390 (S_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: 11
Temperature: 1.050000
Total energy: -1108.151370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.151370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.278746 (E_RNA)
where:
Base-Base interactions energy: -790.208
where: short stacking energy: -328.456
Base-Backbone interact. energy: 0.033
local terms energy: -332.102989
where:
bonds (distance) C4'-P energy: -75.779
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -63.581
flat angles P-C4'-P energy: -44.649
tors. eta vs tors. theta energy: -83.839
Dist. restrs. and SS energy: 14.127 (S_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: -1037.857055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.857055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.681090 (E_RNA)
where:
Base-Base interactions energy: -739.010
where: short stacking energy: -309.498
Base-Backbone interact. energy: -1.733
local terms energy: -319.937334
where:
bonds (distance) C4'-P energy: -59.574
bonds (distance) P-C4' energy: -71.546
flat angles C4'-P-C4' energy: -75.738
flat angles P-C4'-P energy: -40.055
tors. eta vs tors. theta energy: -73.024
Dist. restrs. and SS energy: 22.824 (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: 11
Temperature: 1.150000
Total energy: -1056.781985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.781985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.932230 (E_RNA)
where:
Base-Base interactions energy: -756.967
where: short stacking energy: -299.714
Base-Backbone interact. energy: -1.421
local terms energy: -317.544704
where:
bonds (distance) C4'-P energy: -71.520
bonds (distance) P-C4' energy: -65.339
flat angles C4'-P-C4' energy: -69.441
flat angles P-C4'-P energy: -32.533
tors. eta vs tors. theta energy: -78.712
Dist. restrs. and SS energy: 19.150 (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: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -918.749323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.749323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.353692 (E_RNA)
where:
Base-Base interactions energy: -658.674
where: short stacking energy: -255.420
Base-Backbone interact. energy: -2.274
local terms energy: -275.405564
where:
bonds (distance) C4'-P energy: -57.256
bonds (distance) P-C4' energy: -62.016
flat angles C4'-P-C4' energy: -64.941
flat angles P-C4'-P energy: -29.002
tors. eta vs tors. theta energy: -62.190
Dist. restrs. and SS energy: 17.604 (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: 1
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -890.720337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.720337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.231678 (E_RNA)
where:
Base-Base interactions energy: -647.229
where: short stacking energy: -257.028
Base-Backbone interact. energy: -2.251
local terms energy: -264.751674
where:
bonds (distance) C4'-P energy: -60.284
bonds (distance) P-C4' energy: -57.292
flat angles C4'-P-C4' energy: -49.616
flat angles P-C4'-P energy: -28.225
tors. eta vs tors. theta energy: -69.334
Dist. restrs. and SS energy: 23.511 (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: 6
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -945.614443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.614443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.424383 (E_RNA)
where:
Base-Base interactions energy: -670.428
where: short stacking energy: -253.674
Base-Backbone interact. energy: 0.028
local terms energy: -290.024838
where:
bonds (distance) C4'-P energy: -70.181
bonds (distance) P-C4' energy: -60.094
flat angles C4'-P-C4' energy: -60.311
flat angles P-C4'-P energy: -41.604
tors. eta vs tors. theta energy: -57.834
Dist. restrs. and SS energy: 14.810 (S_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: 11
Temperature: 1.350000
Total energy: -833.804662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.804662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.630360 (E_RNA)
where:
Base-Base interactions energy: -579.255
where: short stacking energy: -227.142
Base-Backbone interact. energy: -1.886
local terms energy: -279.489452
where:
bonds (distance) C4'-P energy: -53.378
bonds (distance) P-C4' energy: -59.924
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -34.294
tors. eta vs tors. theta energy: -60.831
Dist. restrs. and SS energy: 26.826 (S_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: 12
Temperature: 0.900000
Total energy: -1259.318401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.318401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.723882 (E_RNA)
where:
Base-Base interactions energy: -882.131
where: short stacking energy: -361.297
Base-Backbone interact. energy: 0.385
local terms energy: -385.978313
where:
bonds (distance) C4'-P energy: -71.293
bonds (distance) P-C4' energy: -76.897
flat angles C4'-P-C4' energy: -90.456
flat angles P-C4'-P energy: -57.781
tors. eta vs tors. theta energy: -89.552
Dist. restrs. and SS energy: 8.405 (S_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: 12
Temperature: 0.950000
Total energy: -1191.773562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.773562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.453083 (E_RNA)
where:
Base-Base interactions energy: -879.094
where: short stacking energy: -338.050
Base-Backbone interact. energy: 0.118
local terms energy: -318.477868
where:
bonds (distance) C4'-P energy: -57.212
bonds (distance) P-C4' energy: -71.818
flat angles C4'-P-C4' energy: -67.566
flat angles P-C4'-P energy: -40.144
tors. eta vs tors. theta energy: -81.737
Dist. restrs. and SS energy: 5.680 (S_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: 12
Temperature: 1.000000
Total energy: -1097.139706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.139706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.032906 (E_RNA)
where:
Base-Base interactions energy: -778.121
where: short stacking energy: -304.551
Base-Backbone interact. energy: -1.992
local terms energy: -333.919641
where:
bonds (distance) C4'-P energy: -78.271
bonds (distance) P-C4' energy: -64.084
flat angles C4'-P-C4' energy: -74.856
flat angles P-C4'-P energy: -40.154
tors. eta vs tors. theta energy: -76.553
Dist. restrs. and SS energy: 16.893 (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: 10
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -1116.297403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.079709 (E_RNA)
where:
Base-Base interactions energy: -794.043
where: short stacking energy: -303.414
Base-Backbone interact. energy: -0.527
local terms energy: -329.509443
where:
bonds (distance) C4'-P energy: -65.247
bonds (distance) P-C4' energy: -69.776
flat angles C4'-P-C4' energy: -63.746
flat angles P-C4'-P energy: -44.462
tors. eta vs tors. theta energy: -86.279
Dist. restrs. and SS energy: 7.782 (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: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -1077.412431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.412431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.659070 (E_RNA)
where:
Base-Base interactions energy: -773.987
where: short stacking energy: -300.401
Base-Backbone interact. energy: 1.387
local terms energy: -316.058300
where:
bonds (distance) C4'-P energy: -67.252
bonds (distance) P-C4' energy: -60.037
flat angles C4'-P-C4' energy: -71.505
flat angles P-C4'-P energy: -42.996
tors. eta vs tors. theta energy: -74.269
Dist. restrs. and SS energy: 11.247 (S_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: 12
Temperature: 1.150000
Total energy: -949.736778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.736778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.485118 (E_RNA)
where:
Base-Base interactions energy: -678.193
where: short stacking energy: -285.518
Base-Backbone interact. energy: -3.053
local terms energy: -293.238696
where:
bonds (distance) C4'-P energy: -57.062
bonds (distance) P-C4' energy: -61.143
flat angles C4'-P-C4' energy: -70.972
flat angles P-C4'-P energy: -35.689
tors. eta vs tors. theta energy: -68.372
Dist. restrs. and SS energy: 24.748 (S_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: -942.507214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.507214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.775336 (E_RNA)
where:
Base-Base interactions energy: -676.475
where: short stacking energy: -277.157
Base-Backbone interact. energy: -0.737
local terms energy: -291.563289
where:
bonds (distance) C4'-P energy: -54.060
bonds (distance) P-C4' energy: -58.355
flat angles C4'-P-C4' energy: -65.724
flat angles P-C4'-P energy: -45.082
tors. eta vs tors. theta energy: -68.341
Dist. restrs. and SS energy: 26.268 (S_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: 12
Temperature: 1.250000
Total energy: -996.951404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.656652 (E_RNA)
where:
Base-Base interactions energy: -731.418
where: short stacking energy: -287.949
Base-Backbone interact. energy: -0.763
local terms energy: -277.475477
where:
bonds (distance) C4'-P energy: -38.983
bonds (distance) P-C4' energy: -55.628
flat angles C4'-P-C4' energy: -59.866
flat angles P-C4'-P energy: -45.188
tors. eta vs tors. theta energy: -77.811
Dist. restrs. and SS energy: 12.705 (S_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: 12
Temperature: 1.300000
Total energy: -952.290474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.290474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.468010 (E_RNA)
where:
Base-Base interactions energy: -712.650
where: short stacking energy: -265.544
Base-Backbone interact. energy: -0.865
local terms energy: -258.953377
where:
bonds (distance) C4'-P energy: -55.867
bonds (distance) P-C4' energy: -41.597
flat angles C4'-P-C4' energy: -65.514
flat angles P-C4'-P energy: -29.318
tors. eta vs tors. theta energy: -66.658
Dist. restrs. and SS energy: 20.178 (S_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: 12
Temperature: 1.350000
Total energy: -838.217030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.217030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.896863 (E_RNA)
where:
Base-Base interactions energy: -604.347
where: short stacking energy: -260.029
Base-Backbone interact. energy: 0.733
local terms energy: -266.282901
where:
bonds (distance) C4'-P energy: -58.314
bonds (distance) P-C4' energy: -57.603
flat angles C4'-P-C4' energy: -58.719
flat angles P-C4'-P energy: -29.665
tors. eta vs tors. theta energy: -61.982
Dist. restrs. and SS energy: 31.680 (S_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: 13
Temperature: 0.900000
Total energy: -1248.260404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.694158 (E_RNA)
where:
Base-Base interactions energy: -889.663
where: short stacking energy: -357.314
Base-Backbone interact. energy: -0.767
local terms energy: -364.264711
where:
bonds (distance) C4'-P energy: -72.113
bonds (distance) P-C4' energy: -69.966
flat angles C4'-P-C4' energy: -72.997
flat angles P-C4'-P energy: -55.877
tors. eta vs tors. theta energy: -93.311
Dist. restrs. and SS energy: 6.434 (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: 13
Temperature: 0.950000
Total energy: -1192.135418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.106234 (E_RNA)
where:
Base-Base interactions energy: -850.580
where: short stacking energy: -336.657
Base-Backbone interact. energy: -0.733
local terms energy: -349.793973
where:
bonds (distance) C4'-P energy: -65.958
bonds (distance) P-C4' energy: -69.630
flat angles C4'-P-C4' energy: -76.528
flat angles P-C4'-P energy: -52.876
tors. eta vs tors. theta energy: -84.802
Dist. restrs. and SS energy: 8.971 (S_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: 13
Temperature: 1.000000
Total energy: -1106.601973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.601973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.817385 (E_RNA)
where:
Base-Base interactions energy: -826.463
where: short stacking energy: -333.346
Base-Backbone interact. energy: 0.267
local terms energy: -298.620991
where:
bonds (distance) C4'-P energy: -61.070
bonds (distance) P-C4' energy: -57.589
flat angles C4'-P-C4' energy: -67.284
flat angles P-C4'-P energy: -35.546
tors. eta vs tors. theta energy: -77.133
Dist. restrs. and SS energy: 18.215 (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: 9
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1146.428141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.428141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.166145 (E_RNA)
where:
Base-Base interactions energy: -805.952
where: short stacking energy: -326.262
Base-Backbone interact. energy: -1.385
local terms energy: -353.828564
where:
bonds (distance) C4'-P energy: -73.368
bonds (distance) P-C4' energy: -72.318
flat angles C4'-P-C4' energy: -78.796
flat angles P-C4'-P energy: -39.706
tors. eta vs tors. theta energy: -89.640
Dist. restrs. and SS energy: 14.738 (S_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: 13
Temperature: 1.100000
Total energy: -1068.694489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.624054 (E_RNA)
where:
Base-Base interactions energy: -748.159
where: short stacking energy: -313.689
Base-Backbone interact. energy: -1.633
local terms energy: -336.832517
where:
bonds (distance) C4'-P energy: -64.115
bonds (distance) P-C4' energy: -59.895
flat angles C4'-P-C4' energy: -66.963
flat angles P-C4'-P energy: -58.039
tors. eta vs tors. theta energy: -87.820
Dist. restrs. and SS energy: 17.930 (S_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: 13
Temperature: 1.150000
Total energy: -968.647188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.647188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.324516 (E_RNA)
where:
Base-Base interactions energy: -694.192
where: short stacking energy: -300.919
Base-Backbone interact. energy: -3.564
local terms energy: -289.568309
where:
bonds (distance) C4'-P energy: -52.862
bonds (distance) P-C4' energy: -68.744
flat angles C4'-P-C4' energy: -52.489
flat angles P-C4'-P energy: -37.200
tors. eta vs tors. theta energy: -78.274
Dist. restrs. and SS energy: 18.677 (S_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: -970.330187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.330187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.439346 (E_RNA)
where:
Base-Base interactions energy: -695.143
where: short stacking energy: -283.220
Base-Backbone interact. energy: 0.304
local terms energy: -290.600448
where:
bonds (distance) C4'-P energy: -41.184
bonds (distance) P-C4' energy: -71.752
flat angles C4'-P-C4' energy: -77.214
flat angles P-C4'-P energy: -36.195
tors. eta vs tors. theta energy: -64.256
Dist. restrs. and SS energy: 15.109 (S_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: 13
Temperature: 1.250000
Total energy: -1002.472437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.472437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.729239 (E_RNA)
where:
Base-Base interactions energy: -712.674
where: short stacking energy: -259.082
Base-Backbone interact. energy: -0.620
local terms energy: -298.436055
where:
bonds (distance) C4'-P energy: -62.503
bonds (distance) P-C4' energy: -68.067
flat angles C4'-P-C4' energy: -67.774
flat angles P-C4'-P energy: -30.003
tors. eta vs tors. theta energy: -70.090
Dist. restrs. and SS energy: 9.257 (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: 6
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -966.600358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.600358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.894766 (E_RNA)
where:
Base-Base interactions energy: -709.524
where: short stacking energy: -276.936
Base-Backbone interact. energy: 1.765
local terms energy: -274.135803
where:
bonds (distance) C4'-P energy: -47.116
bonds (distance) P-C4' energy: -56.088
flat angles C4'-P-C4' energy: -57.177
flat angles P-C4'-P energy: -43.152
tors. eta vs tors. theta energy: -70.602
Dist. restrs. and SS energy: 15.294 (S_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: 13
Temperature: 1.350000
Total energy: -817.033069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.033069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.687221 (E_RNA)
where:
Base-Base interactions energy: -618.376
where: short stacking energy: -259.376
Base-Backbone interact. energy: -0.409
local terms energy: -227.901416
where:
bonds (distance) C4'-P energy: -38.150
bonds (distance) P-C4' energy: -48.185
flat angles C4'-P-C4' energy: -58.713
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -65.889
Dist. restrs. and SS energy: 29.654 (S_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: 14
Temperature: 0.900000
Total energy: -1280.272052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.272052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.728019 (E_RNA)
where:
Base-Base interactions energy: -934.861
where: short stacking energy: -379.220
Base-Backbone interact. energy: -1.375
local terms energy: -350.492300
where:
bonds (distance) C4'-P energy: -60.582
bonds (distance) P-C4' energy: -72.066
flat angles C4'-P-C4' energy: -67.682
flat angles P-C4'-P energy: -53.689
tors. eta vs tors. theta energy: -96.473
Dist. restrs. and SS energy: 6.456 (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: 5
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1220.078197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.078197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.889572 (E_RNA)
where:
Base-Base interactions energy: -872.570
where: short stacking energy: -332.393
Base-Backbone interact. energy: -0.859
local terms energy: -354.460197
where:
bonds (distance) C4'-P energy: -71.540
bonds (distance) P-C4' energy: -66.332
flat angles C4'-P-C4' energy: -80.404
flat angles P-C4'-P energy: -51.326
tors. eta vs tors. theta energy: -84.859
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: 3, replica: 9
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1180.360585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.330139 (E_RNA)
where:
Base-Base interactions energy: -830.868
where: short stacking energy: -330.647
Base-Backbone interact. energy: -1.858
local terms energy: -353.604747
where:
bonds (distance) C4'-P energy: -74.043
bonds (distance) P-C4' energy: -70.591
flat angles C4'-P-C4' energy: -76.987
flat angles P-C4'-P energy: -38.986
tors. eta vs tors. theta energy: -92.997
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: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -1074.154862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.154862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.343033 (E_RNA)
where:
Base-Base interactions energy: -759.648
where: short stacking energy: -297.874
Base-Backbone interact. energy: -0.262
local terms energy: -331.433517
where:
bonds (distance) C4'-P energy: -62.200
bonds (distance) P-C4' energy: -73.262
flat angles C4'-P-C4' energy: -72.580
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -70.039
Dist. restrs. and SS energy: 17.188 (S_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: 14
Temperature: 1.100000
Total energy: -1086.130226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.130226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.924253 (E_RNA)
where:
Base-Base interactions energy: -788.256
where: short stacking energy: -313.158
Base-Backbone interact. energy: -0.914
local terms energy: -314.754358
where:
bonds (distance) C4'-P energy: -71.312
bonds (distance) P-C4' energy: -60.547
flat angles C4'-P-C4' energy: -70.501
flat angles P-C4'-P energy: -33.291
tors. eta vs tors. theta energy: -79.103
Dist. restrs. and SS energy: 17.794 (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: 4
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -973.355622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.355622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.511013 (E_RNA)
where:
Base-Base interactions energy: -691.122
where: short stacking energy: -298.776
Base-Backbone interact. energy: -0.945
local terms energy: -303.444823
where:
bonds (distance) C4'-P energy: -72.127
bonds (distance) P-C4' energy: -57.996
flat angles C4'-P-C4' energy: -68.514
flat angles P-C4'-P energy: -36.947
tors. eta vs tors. theta energy: -67.861
Dist. restrs. and SS energy: 22.155 (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: 1
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -976.253527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.253527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.627252 (E_RNA)
where:
Base-Base interactions energy: -685.914
where: short stacking energy: -273.715
Base-Backbone interact. energy: -0.990
local terms energy: -311.723196
where:
bonds (distance) C4'-P energy: -56.921
bonds (distance) P-C4' energy: -65.649
flat angles C4'-P-C4' energy: -65.819
flat angles P-C4'-P energy: -46.734
tors. eta vs tors. theta energy: -76.600
Dist. restrs. and SS energy: 22.374 (S_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: 14
Temperature: 1.250000
Total energy: -1039.214321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.214321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.588015 (E_RNA)
where:
Base-Base interactions energy: -745.586
where: short stacking energy: -297.876
Base-Backbone interact. energy: -0.629
local terms energy: -309.373217
where:
bonds (distance) C4'-P energy: -48.846
bonds (distance) P-C4' energy: -71.443
flat angles C4'-P-C4' energy: -65.666
flat angles P-C4'-P energy: -43.091
tors. eta vs tors. theta energy: -80.326
Dist. restrs. and SS energy: 16.374 (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: 6
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -982.967562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.967562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.019437 (E_RNA)
where:
Base-Base interactions energy: -721.067
where: short stacking energy: -278.443
Base-Backbone interact. energy: -1.251
local terms energy: -273.701317
where:
bonds (distance) C4'-P energy: -45.722
bonds (distance) P-C4' energy: -60.866
flat angles C4'-P-C4' energy: -51.086
flat angles P-C4'-P energy: -45.957
tors. eta vs tors. theta energy: -70.070
Dist. restrs. and SS energy: 13.052 (S_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: 14
Temperature: 1.350000
Total energy: -832.303646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.303646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.295272 (E_RNA)
where:
Base-Base interactions energy: -622.424
where: short stacking energy: -235.052
Base-Backbone interact. energy: -1.576
local terms energy: -234.295602
where:
bonds (distance) C4'-P energy: -54.768
bonds (distance) P-C4' energy: -32.921
flat angles C4'-P-C4' energy: -53.628
flat angles P-C4'-P energy: -31.162
tors. eta vs tors. theta energy: -61.816
Dist. restrs. and SS energy: 25.992 (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: 8
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1274.123261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.201757 (E_RNA)
where:
Base-Base interactions energy: -904.385
where: short stacking energy: -354.685
Base-Backbone interact. energy: -2.372
local terms energy: -374.444359
where:
bonds (distance) C4'-P energy: -73.995
bonds (distance) P-C4' energy: -68.637
flat angles C4'-P-C4' energy: -83.164
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -96.398
Dist. restrs. and SS energy: 7.078 (S_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: 15
Temperature: 0.950000
Total energy: -1217.174598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.174598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.782433 (E_RNA)
where:
Base-Base interactions energy: -870.292
where: short stacking energy: -352.501
Base-Backbone interact. energy: 1.464
local terms energy: -358.955083
where:
bonds (distance) C4'-P energy: -75.708
bonds (distance) P-C4' energy: -72.890
flat angles C4'-P-C4' energy: -72.235
flat angles P-C4'-P energy: -54.766
tors. eta vs tors. theta energy: -83.356
Dist. restrs. and SS energy: 10.608 (S_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: 15
Temperature: 1.000000
Total energy: -1130.549739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.549739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.845950 (E_RNA)
where:
Base-Base interactions energy: -822.390
where: short stacking energy: -311.507
Base-Backbone interact. energy: 0.058
local terms energy: -318.514008
where:
bonds (distance) C4'-P energy: -65.760
bonds (distance) P-C4' energy: -66.233
flat angles C4'-P-C4' energy: -65.577
flat angles P-C4'-P energy: -37.321
tors. eta vs tors. theta energy: -83.623
Dist. restrs. and SS energy: 10.296 (S_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: 15
Temperature: 1.050000
Total energy: -1125.770285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.770285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.019064 (E_RNA)
where:
Base-Base interactions energy: -816.687
where: short stacking energy: -334.652
Base-Backbone interact. energy: 0.065
local terms energy: -328.396885
where:
bonds (distance) C4'-P energy: -70.072
bonds (distance) P-C4' energy: -68.551
flat angles C4'-P-C4' energy: -58.271
flat angles P-C4'-P energy: -44.146
tors. eta vs tors. theta energy: -87.357
Dist. restrs. and SS energy: 19.249 (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: 7
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -1040.052825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.052825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.009095 (E_RNA)
where:
Base-Base interactions energy: -745.172
where: short stacking energy: -268.799
Base-Backbone interact. energy: -1.382
local terms energy: -309.455353
where:
bonds (distance) C4'-P energy: -62.866
bonds (distance) P-C4' energy: -63.297
flat angles C4'-P-C4' energy: -76.044
flat angles P-C4'-P energy: -38.759
tors. eta vs tors. theta energy: -68.490
Dist. restrs. and SS energy: 15.956 (S_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: 15
Temperature: 1.150000
Total energy: -997.949335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.949335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.864779 (E_RNA)
where:
Base-Base interactions energy: -705.658
where: short stacking energy: -291.486
Base-Backbone interact. energy: 0.410
local terms energy: -313.616237
where:
bonds (distance) C4'-P energy: -60.885
bonds (distance) P-C4' energy: -71.673
flat angles C4'-P-C4' energy: -74.186
flat angles P-C4'-P energy: -34.558
tors. eta vs tors. theta energy: -72.315
Dist. restrs. and SS energy: 20.915 (S_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: 15
Temperature: 1.200000
Total energy: -987.699048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.699048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.637087 (E_RNA)
where:
Base-Base interactions energy: -699.256
where: short stacking energy: -260.809
Base-Backbone interact. energy: -2.800
local terms energy: -301.581325
where:
bonds (distance) C4'-P energy: -57.728
bonds (distance) P-C4' energy: -69.060
flat angles C4'-P-C4' energy: -68.728
flat angles P-C4'-P energy: -38.329
tors. eta vs tors. theta energy: -67.736
Dist. restrs. and SS energy: 15.938 (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: 2
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -1029.491462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.491462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.300734 (E_RNA)
where:
Base-Base interactions energy: -739.510
where: short stacking energy: -299.327
Base-Backbone interact. energy: -1.081
local terms energy: -302.710115
where:
bonds (distance) C4'-P energy: -48.402
bonds (distance) P-C4' energy: -50.734
flat angles C4'-P-C4' energy: -71.972
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -87.657
Dist. restrs. and SS energy: 13.809 (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: 6
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -987.559447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.559447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.221610 (E_RNA)
where:
Base-Base interactions energy: -716.604
where: short stacking energy: -276.975
Base-Backbone interact. energy: -2.125
local terms energy: -279.492175
where:
bonds (distance) C4'-P energy: -52.349
bonds (distance) P-C4' energy: -68.497
flat angles C4'-P-C4' energy: -63.323
flat angles P-C4'-P energy: -27.782
tors. eta vs tors. theta energy: -67.540
Dist. restrs. and SS energy: 10.662 (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: 15
Temperature: 1.350000
Total energy: -839.121967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.121967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.185579 (E_RNA)
where:
Base-Base interactions energy: -602.412
where: short stacking energy: -248.762
Base-Backbone interact. energy: -1.230
local terms energy: -254.543276
where:
bonds (distance) C4'-P energy: -55.387
bonds (distance) P-C4' energy: -62.082
flat angles C4'-P-C4' energy: -55.013
flat angles P-C4'-P energy: -30.968
tors. eta vs tors. theta energy: -51.093
Dist. restrs. and SS energy: 19.064 (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: 16
Temperature: 0.900000
Total energy: -1251.295921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.295921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.100520 (E_RNA)
where:
Base-Base interactions energy: -896.606
where: short stacking energy: -357.930
Base-Backbone interact. energy: -1.475
local terms energy: -361.020025
where:
bonds (distance) C4'-P energy: -60.774
bonds (distance) P-C4' energy: -74.499
flat angles C4'-P-C4' energy: -79.500
flat angles P-C4'-P energy: -53.383
tors. eta vs tors. theta energy: -92.864
Dist. restrs. and SS energy: 7.805 (S_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: 16
Temperature: 0.950000
Total energy: -1239.893111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.893111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.704646 (E_RNA)
where:
Base-Base interactions energy: -878.667
where: short stacking energy: -354.718
Base-Backbone interact. energy: -0.263
local terms energy: -366.774649
where:
bonds (distance) C4'-P energy: -80.687
bonds (distance) P-C4' energy: -68.551
flat angles C4'-P-C4' energy: -74.788
flat angles P-C4'-P energy: -47.543
tors. eta vs tors. theta energy: -95.205
Dist. restrs. and SS energy: 5.812 (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: 9
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1147.707109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.707109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.991623 (E_RNA)
where:
Base-Base interactions energy: -811.640
where: short stacking energy: -318.983
Base-Backbone interact. energy: -1.208
local terms energy: -346.142812
where:
bonds (distance) C4'-P energy: -69.924
bonds (distance) P-C4' energy: -71.421
flat angles C4'-P-C4' energy: -80.750
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -83.516
Dist. restrs. and SS energy: 11.285 (S_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: 16
Temperature: 1.050000
Total energy: -1140.664687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.664687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.239083 (E_RNA)
where:
Base-Base interactions energy: -809.286
where: short stacking energy: -313.935
Base-Backbone interact. energy: 1.382
local terms energy: -348.335335
where:
bonds (distance) C4'-P energy: -70.479
bonds (distance) P-C4' energy: -68.656
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -53.366
tors. eta vs tors. theta energy: -84.377
Dist. restrs. and SS energy: 15.574 (S_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: -1034.838688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.838688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.970572 (E_RNA)
where:
Base-Base interactions energy: -725.359
where: short stacking energy: -271.992
Base-Backbone interact. energy: 0.220
local terms energy: -326.832156
where:
bonds (distance) C4'-P energy: -64.356
bonds (distance) P-C4' energy: -65.864
flat angles C4'-P-C4' energy: -74.199
flat angles P-C4'-P energy: -47.844
tors. eta vs tors. theta energy: -74.568
Dist. restrs. and SS energy: 17.132 (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: 4
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -1011.818885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.818885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.476810 (E_RNA)
where:
Base-Base interactions energy: -742.934
where: short stacking energy: -277.678
Base-Backbone interact. energy: -2.420
local terms energy: -285.122744
where:
bonds (distance) C4'-P energy: -58.108
bonds (distance) P-C4' energy: -64.722
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -32.832
tors. eta vs tors. theta energy: -72.123
Dist. restrs. and SS energy: 18.658 (S_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: 16
Temperature: 1.200000
Total energy: -1046.764613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.764613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.358121 (E_RNA)
where:
Base-Base interactions energy: -739.777
where: short stacking energy: -285.722
Base-Backbone interact. energy: 3.921
local terms energy: -324.501994
where:
bonds (distance) C4'-P energy: -73.453
bonds (distance) P-C4' energy: -59.217
flat angles C4'-P-C4' energy: -72.617
flat angles P-C4'-P energy: -32.184
tors. eta vs tors. theta energy: -87.032
Dist. restrs. and SS energy: 13.594 (S_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: 16
Temperature: 1.250000
Total energy: -987.740961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.740961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.037320 (E_RNA)
where:
Base-Base interactions energy: -703.342
where: short stacking energy: -291.828
Base-Backbone interact. energy: -2.250
local terms energy: -303.444725
where:
bonds (distance) C4'-P energy: -61.091
bonds (distance) P-C4' energy: -59.866
flat angles C4'-P-C4' energy: -54.559
flat angles P-C4'-P energy: -48.844
tors. eta vs tors. theta energy: -79.084
Dist. restrs. and SS energy: 21.296 (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: 6
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -995.857706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.857706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.331903 (E_RNA)
where:
Base-Base interactions energy: -715.357
where: short stacking energy: -262.027
Base-Backbone interact. energy: -0.703
local terms energy: -290.271485
where:
bonds (distance) C4'-P energy: -51.808
bonds (distance) P-C4' energy: -55.934
flat angles C4'-P-C4' energy: -64.352
flat angles P-C4'-P energy: -47.624
tors. eta vs tors. theta energy: -70.553
Dist. restrs. and SS energy: 10.474 (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: 3
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -886.063584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.063584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.650501 (E_RNA)
where:
Base-Base interactions energy: -645.589
where: short stacking energy: -243.682
Base-Backbone interact. energy: 0.887
local terms energy: -260.948975
where:
bonds (distance) C4'-P energy: -48.877
bonds (distance) P-C4' energy: -61.676
flat angles C4'-P-C4' energy: -49.049
flat angles P-C4'-P energy: -39.967
tors. eta vs tors. theta energy: -61.379
Dist. restrs. and SS energy: 19.587 (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: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1256.046093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.046093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.295387 (E_RNA)
where:
Base-Base interactions energy: -896.281
where: short stacking energy: -356.412
Base-Backbone interact. energy: -0.501
local terms energy: -367.513759
where:
bonds (distance) C4'-P energy: -67.885
bonds (distance) P-C4' energy: -77.005
flat angles C4'-P-C4' energy: -79.601
flat angles P-C4'-P energy: -50.301
tors. eta vs tors. theta energy: -92.722
Dist. restrs. and SS energy: 8.249 (S_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: 17
Temperature: 0.950000
Total energy: -1253.992563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.992563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.941399 (E_RNA)
where:
Base-Base interactions energy: -898.259
where: short stacking energy: -362.160
Base-Backbone interact. energy: -0.667
local terms energy: -360.015323
where:
bonds (distance) C4'-P energy: -65.776
bonds (distance) P-C4' energy: -64.683
flat angles C4'-P-C4' energy: -86.443
flat angles P-C4'-P energy: -50.173
tors. eta vs tors. theta energy: -92.940
Dist. restrs. and SS energy: 4.949 (S_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: -1192.127141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.127141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.051926 (E_RNA)
where:
Base-Base interactions energy: -840.062
where: short stacking energy: -327.880
Base-Backbone interact. energy: -1.671
local terms energy: -362.318873
where:
bonds (distance) C4'-P energy: -65.997
bonds (distance) P-C4' energy: -73.728
flat angles C4'-P-C4' energy: -75.676
flat angles P-C4'-P energy: -56.896
tors. eta vs tors. theta energy: -90.022
Dist. restrs. and SS energy: 11.925 (S_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: 17
Temperature: 1.050000
Total energy: -1139.511334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.511334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.314406 (E_RNA)
where:
Base-Base interactions energy: -846.337
where: short stacking energy: -326.575
Base-Backbone interact. energy: -0.321
local terms energy: -316.656288
where:
bonds (distance) C4'-P energy: -68.692
bonds (distance) P-C4' energy: -66.028
flat angles C4'-P-C4' energy: -62.803
flat angles P-C4'-P energy: -41.152
tors. eta vs tors. theta energy: -77.981
Dist. restrs. and SS energy: 23.803 (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: 7
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1069.233794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.233794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.939519 (E_RNA)
where:
Base-Base interactions energy: -776.090
where: short stacking energy: -304.023
Base-Backbone interact. energy: -0.583
local terms energy: -312.266588
where:
bonds (distance) C4'-P energy: -66.171
bonds (distance) P-C4' energy: -63.742
flat angles C4'-P-C4' energy: -66.603
flat angles P-C4'-P energy: -34.924
tors. eta vs tors. theta energy: -80.827
Dist. restrs. and SS energy: 19.706 (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: 17
Temperature: 1.150000
Total energy: -1107.745802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.745802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.914743 (E_RNA)
where:
Base-Base interactions energy: -801.462
where: short stacking energy: -317.789
Base-Backbone interact. energy: 1.224
local terms energy: -318.676284
where:
bonds (distance) C4'-P energy: -52.687
bonds (distance) P-C4' energy: -72.473
flat angles C4'-P-C4' energy: -62.444
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -85.151
Dist. restrs. and SS energy: 11.169 (S_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: 17
Temperature: 1.200000
Total energy: -1008.436419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.436419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.905927 (E_RNA)
where:
Base-Base interactions energy: -734.412
where: short stacking energy: -295.455
Base-Backbone interact. energy: 0.922
local terms energy: -295.415642
where:
bonds (distance) C4'-P energy: -64.024
bonds (distance) P-C4' energy: -50.990
flat angles C4'-P-C4' energy: -57.477
flat angles P-C4'-P energy: -42.936
tors. eta vs tors. theta energy: -79.989
Dist. restrs. and SS energy: 20.470 (S_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: 17
Temperature: 1.250000
Total energy: -1070.233683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.233683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.337361 (E_RNA)
where:
Base-Base interactions energy: -776.280
where: short stacking energy: -304.670
Base-Backbone interact. energy: 1.208
local terms energy: -303.264810
where:
bonds (distance) C4'-P energy: -63.269
bonds (distance) P-C4' energy: -48.859
flat angles C4'-P-C4' energy: -73.436
flat angles P-C4'-P energy: -38.923
tors. eta vs tors. theta energy: -78.779
Dist. restrs. and SS energy: 8.104 (S_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: 17
Temperature: 1.300000
Total energy: -935.622696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.622696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.981562 (E_RNA)
where:
Base-Base interactions energy: -674.860
where: short stacking energy: -257.059
Base-Backbone interact. energy: -1.533
local terms energy: -282.588470
where:
bonds (distance) C4'-P energy: -50.621
bonds (distance) P-C4' energy: -61.180
flat angles C4'-P-C4' energy: -59.831
flat angles P-C4'-P energy: -41.240
tors. eta vs tors. theta energy: -69.716
Dist. restrs. and SS energy: 23.359 (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: 3
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -922.183161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.183161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.706700 (E_RNA)
where:
Base-Base interactions energy: -667.972
where: short stacking energy: -246.913
Base-Backbone interact. energy: -2.040
local terms energy: -265.694698
where:
bonds (distance) C4'-P energy: -52.039
bonds (distance) P-C4' energy: -56.568
flat angles C4'-P-C4' energy: -64.366
flat angles P-C4'-P energy: -30.972
tors. eta vs tors. theta energy: -61.749
Dist. restrs. and SS energy: 13.524 (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: 18
Temperature: 0.900000
Total energy: -1260.084771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.084771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.314274 (E_RNA)
where:
Base-Base interactions energy: -904.820
where: short stacking energy: -354.401
Base-Backbone interact. energy: -0.641
local terms energy: -360.853791
where:
bonds (distance) C4'-P energy: -68.286
bonds (distance) P-C4' energy: -69.624
flat angles C4'-P-C4' energy: -73.503
flat angles P-C4'-P energy: -50.340
tors. eta vs tors. theta energy: -99.101
Dist. restrs. and SS energy: 6.230 (S_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: 18
Temperature: 0.950000
Total energy: -1250.073781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.073781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.707526 (E_RNA)
where:
Base-Base interactions energy: -890.057
where: short stacking energy: -356.667
Base-Backbone interact. energy: 0.101
local terms energy: -362.751221
where:
bonds (distance) C4'-P energy: -65.263
bonds (distance) P-C4' energy: -78.841
flat angles C4'-P-C4' energy: -75.522
flat angles P-C4'-P energy: -51.383
tors. eta vs tors. theta energy: -91.742
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: 3, replica: 9
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1226.605796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.605796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.615016 (E_RNA)
where:
Base-Base interactions energy: -884.598
where: short stacking energy: -345.503
Base-Backbone interact. energy: -1.453
local terms energy: -346.563580
where:
bonds (distance) C4'-P energy: -72.167
bonds (distance) P-C4' energy: -66.307
flat angles C4'-P-C4' energy: -68.825
flat angles P-C4'-P energy: -41.695
tors. eta vs tors. theta energy: -97.569
Dist. restrs. and SS energy: 6.009 (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: 10
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1143.073656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.073656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.188485 (E_RNA)
where:
Base-Base interactions energy: -821.159
where: short stacking energy: -334.500
Base-Backbone interact. energy: -2.100
local terms energy: -335.929715
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -75.457
flat angles C4'-P-C4' energy: -64.805
flat angles P-C4'-P energy: -43.899
tors. eta vs tors. theta energy: -89.870
Dist. restrs. and SS energy: 16.115 (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: 2
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1147.221871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.221871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.655534 (E_RNA)
where:
Base-Base interactions energy: -812.498
where: short stacking energy: -312.449
Base-Backbone interact. energy: 1.250
local terms energy: -344.407567
where:
bonds (distance) C4'-P energy: -67.169
bonds (distance) P-C4' energy: -72.028
flat angles C4'-P-C4' energy: -78.145
flat angles P-C4'-P energy: -47.491
tors. eta vs tors. theta energy: -79.573
Dist. restrs. and SS energy: 8.434 (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: 7
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1032.744378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.908820 (E_RNA)
where:
Base-Base interactions energy: -743.339
where: short stacking energy: -288.997
Base-Backbone interact. energy: -2.287
local terms energy: -306.283006
where:
bonds (distance) C4'-P energy: -62.547
bonds (distance) P-C4' energy: -65.787
flat angles C4'-P-C4' energy: -60.691
flat angles P-C4'-P energy: -40.009
tors. eta vs tors. theta energy: -77.248
Dist. restrs. and SS energy: 19.164 (S_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: 18
Temperature: 1.200000
Total energy: -1085.406468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.406468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.607241 (E_RNA)
where:
Base-Base interactions energy: -769.769
where: short stacking energy: -292.884
Base-Backbone interact. energy: -0.483
local terms energy: -321.355000
where:
bonds (distance) C4'-P energy: -59.707
bonds (distance) P-C4' energy: -62.763
flat angles C4'-P-C4' energy: -68.452
flat angles P-C4'-P energy: -51.424
tors. eta vs tors. theta energy: -79.009
Dist. restrs. and SS energy: 6.201 (S_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: 18
Temperature: 1.250000
Total energy: -963.189750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.189750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.321851 (E_RNA)
where:
Base-Base interactions energy: -702.663
where: short stacking energy: -289.367
Base-Backbone interact. energy: 2.073
local terms energy: -293.732279
where:
bonds (distance) C4'-P energy: -57.311
bonds (distance) P-C4' energy: -68.143
flat angles C4'-P-C4' energy: -58.127
flat angles P-C4'-P energy: -40.124
tors. eta vs tors. theta energy: -70.028
Dist. restrs. and SS energy: 31.132 (S_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: -943.615903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.615903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.896123 (E_RNA)
where:
Base-Base interactions energy: -669.341
where: short stacking energy: -259.897
Base-Backbone interact. energy: -0.719
local terms energy: -290.836449
where:
bonds (distance) C4'-P energy: -50.130
bonds (distance) P-C4' energy: -68.008
flat angles C4'-P-C4' energy: -62.636
flat angles P-C4'-P energy: -38.229
tors. eta vs tors. theta energy: -71.834
Dist. restrs. and SS energy: 17.280 (S_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: -928.653467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.653467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.212486 (E_RNA)
where:
Base-Base interactions energy: -665.662
where: short stacking energy: -237.378
Base-Backbone interact. energy: -1.236
local terms energy: -275.314230
where:
bonds (distance) C4'-P energy: -60.334
bonds (distance) P-C4' energy: -62.102
flat angles C4'-P-C4' energy: -55.105
flat angles P-C4'-P energy: -34.241
tors. eta vs tors. theta energy: -63.531
Dist. restrs. and SS energy: 13.559 (S_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: 19
Temperature: 0.900000
Total energy: -1254.640335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.640335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.873320 (E_RNA)
where:
Base-Base interactions energy: -896.345
where: short stacking energy: -360.502
Base-Backbone interact. energy: -0.724
local terms energy: -363.803855
where:
bonds (distance) C4'-P energy: -70.887
bonds (distance) P-C4' energy: -78.797
flat angles C4'-P-C4' energy: -75.409
flat angles P-C4'-P energy: -46.129
tors. eta vs tors. theta energy: -92.582
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: 2, replica: 9
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1227.861545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.861545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.477094 (E_RNA)
where:
Base-Base interactions energy: -883.990
where: short stacking energy: -359.811
Base-Backbone interact. energy: -0.344
local terms energy: -351.142471
where:
bonds (distance) C4'-P energy: -64.250
bonds (distance) P-C4' energy: -75.958
flat angles C4'-P-C4' energy: -73.297
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -91.717
Dist. restrs. and SS energy: 7.616 (S_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: 19
Temperature: 1.000000
Total energy: -1205.663065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.663065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.258551 (E_RNA)
where:
Base-Base interactions energy: -852.963
where: short stacking energy: -353.902
Base-Backbone interact. energy: 4.397
local terms energy: -363.692829
where:
bonds (distance) C4'-P energy: -78.136
bonds (distance) P-C4' energy: -73.201
flat angles C4'-P-C4' energy: -71.617
flat angles P-C4'-P energy: -46.590
tors. eta vs tors. theta energy: -94.148
Dist. restrs. and SS energy: 6.595 (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: 10
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1139.506708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.506708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.555900 (E_RNA)
where:
Base-Base interactions energy: -828.685
where: short stacking energy: -338.335
Base-Backbone interact. energy: -2.757
local terms energy: -329.113839
where:
bonds (distance) C4'-P energy: -67.847
bonds (distance) P-C4' energy: -58.452
flat angles C4'-P-C4' energy: -75.383
flat angles P-C4'-P energy: -37.869
tors. eta vs tors. theta energy: -89.562
Dist. restrs. and SS energy: 21.049 (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: 2
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -1154.855737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.855737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.963029 (E_RNA)
where:
Base-Base interactions energy: -835.362
where: short stacking energy: -305.311
Base-Backbone interact. energy: -0.542
local terms energy: -328.059678
where:
bonds (distance) C4'-P energy: -70.369
bonds (distance) P-C4' energy: -62.699
flat angles C4'-P-C4' energy: -65.823
flat angles P-C4'-P energy: -39.251
tors. eta vs tors. theta energy: -89.917
Dist. restrs. and SS energy: 9.107 (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: 6
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1112.508537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.508537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.762296 (E_RNA)
where:
Base-Base interactions energy: -793.826
where: short stacking energy: -312.411
Base-Backbone interact. energy: -2.009
local terms energy: -324.927856
where:
bonds (distance) C4'-P energy: -67.516
bonds (distance) P-C4' energy: -65.806
flat angles C4'-P-C4' energy: -62.591
flat angles P-C4'-P energy: -51.337
tors. eta vs tors. theta energy: -77.677
Dist. restrs. and SS energy: 8.254 (S_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: 19
Temperature: 1.200000
Total energy: -1013.744743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.744743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.765064 (E_RNA)
where:
Base-Base interactions energy: -722.929
where: short stacking energy: -254.957
Base-Backbone interact. energy: -2.894
local terms energy: -303.941422
where:
bonds (distance) C4'-P energy: -64.438
bonds (distance) P-C4' energy: -67.412
flat angles C4'-P-C4' energy: -64.370
flat angles P-C4'-P energy: -39.362
tors. eta vs tors. theta energy: -68.360
Dist. restrs. and SS energy: 16.020 (S_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: 19
Temperature: 1.250000
Total energy: -956.000007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.000007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.586081 (E_RNA)
where:
Base-Base interactions energy: -689.487
where: short stacking energy: -259.060
Base-Backbone interact. energy: -1.254
local terms energy: -282.845898
where:
bonds (distance) C4'-P energy: -61.164
bonds (distance) P-C4' energy: -57.664
flat angles C4'-P-C4' energy: -50.504
flat angles P-C4'-P energy: -40.150
tors. eta vs tors. theta energy: -73.364
Dist. restrs. and SS energy: 17.586 (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: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -976.796182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.485666 (E_RNA)
where:
Base-Base interactions energy: -702.894
where: short stacking energy: -274.872
Base-Backbone interact. energy: -1.320
local terms energy: -289.271864
where:
bonds (distance) C4'-P energy: -54.854
bonds (distance) P-C4' energy: -51.956
flat angles C4'-P-C4' energy: -56.534
flat angles P-C4'-P energy: -45.085
tors. eta vs tors. theta energy: -80.843
Dist. restrs. and SS energy: 16.689 (S_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: -919.814830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.658227 (E_RNA)
where:
Base-Base interactions energy: -670.923
where: short stacking energy: -259.562
Base-Backbone interact. energy: -0.805
local terms energy: -269.930081
where:
bonds (distance) C4'-P energy: -64.753
bonds (distance) P-C4' energy: -56.966
flat angles C4'-P-C4' energy: -59.501
flat angles P-C4'-P energy: -17.063
tors. eta vs tors. theta energy: -71.648
Dist. restrs. and SS energy: 21.843 (S_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: 20
Temperature: 0.900000
Total energy: -1262.419358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.419358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.438389 (E_RNA)
where:
Base-Base interactions energy: -896.726
where: short stacking energy: -345.852
Base-Backbone interact. energy: -0.304
local terms energy: -372.408382
where:
bonds (distance) C4'-P energy: -77.986
bonds (distance) P-C4' energy: -67.806
flat angles C4'-P-C4' energy: -77.116
flat angles P-C4'-P energy: -54.205
tors. eta vs tors. theta energy: -95.296
Dist. restrs. and SS energy: 7.019 (S_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: 20
Temperature: 0.950000
Total energy: -1196.588035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.588035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.344378 (E_RNA)
where:
Base-Base interactions energy: -866.541
where: short stacking energy: -321.259
Base-Backbone interact. energy: -1.475
local terms energy: -333.328332
where:
bonds (distance) C4'-P energy: -67.435
bonds (distance) P-C4' energy: -69.557
flat angles C4'-P-C4' energy: -66.525
flat angles P-C4'-P energy: -47.122
tors. eta vs tors. theta energy: -82.689
Dist. restrs. and SS energy: 4.756 (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: 8
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1193.517762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.517762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.211070 (E_RNA)
where:
Base-Base interactions energy: -850.351
where: short stacking energy: -322.449
Base-Backbone interact. energy: -1.105
local terms energy: -346.755167
where:
bonds (distance) C4'-P energy: -69.842
bonds (distance) P-C4' energy: -59.207
flat angles C4'-P-C4' energy: -69.917
flat angles P-C4'-P energy: -55.322
tors. eta vs tors. theta energy: -92.468
Dist. restrs. and SS energy: 4.693 (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: 20
Temperature: 1.050000
Total energy: -1144.445456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.445456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.517726 (E_RNA)
where:
Base-Base interactions energy: -827.772
where: short stacking energy: -339.820
Base-Backbone interact. energy: -1.835
local terms energy: -333.910918
where:
bonds (distance) C4'-P energy: -70.069
bonds (distance) P-C4' energy: -64.316
flat angles C4'-P-C4' energy: -73.168
flat angles P-C4'-P energy: -40.538
tors. eta vs tors. theta energy: -85.820
Dist. restrs. and SS energy: 19.072 (S_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: 20
Temperature: 1.100000
Total energy: -1144.883283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.883283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.848935 (E_RNA)
where:
Base-Base interactions energy: -834.496
where: short stacking energy: -323.700
Base-Backbone interact. energy: 5.371
local terms energy: -324.723528
where:
bonds (distance) C4'-P energy: -57.598
bonds (distance) P-C4' energy: -61.119
flat angles C4'-P-C4' energy: -72.192
flat angles P-C4'-P energy: -46.996
tors. eta vs tors. theta energy: -86.819
Dist. restrs. and SS energy: 8.966 (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: 6
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -1101.588069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.587674 (E_RNA)
where:
Base-Base interactions energy: -798.193
where: short stacking energy: -309.692
Base-Backbone interact. energy: -0.005
local terms energy: -319.390153
where:
bonds (distance) C4'-P energy: -58.865
bonds (distance) P-C4' energy: -70.799
flat angles C4'-P-C4' energy: -70.684
flat angles P-C4'-P energy: -36.507
tors. eta vs tors. theta energy: -82.534
Dist. restrs. and SS energy: 16.000 (S_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: 20
Temperature: 1.200000
Total energy: -1035.808887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.808887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.318700 (E_RNA)
where:
Base-Base interactions energy: -770.030
where: short stacking energy: -287.487
Base-Backbone interact. energy: -0.029
local terms energy: -278.259994
where:
bonds (distance) C4'-P energy: -58.871
bonds (distance) P-C4' energy: -53.605
flat angles C4'-P-C4' energy: -53.540
flat angles P-C4'-P energy: -40.175
tors. eta vs tors. theta energy: -72.069
Dist. restrs. and SS energy: 12.510 (S_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: 20
Temperature: 1.250000
Total energy: -953.436257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.436257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.418949 (E_RNA)
where:
Base-Base interactions energy: -701.309
where: short stacking energy: -275.559
Base-Backbone interact. energy: 0.082
local terms energy: -274.192095
where:
bonds (distance) C4'-P energy: -51.310
bonds (distance) P-C4' energy: -68.723
flat angles C4'-P-C4' energy: -61.706
flat angles P-C4'-P energy: -28.596
tors. eta vs tors. theta energy: -63.857
Dist. restrs. and SS energy: 21.983 (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: 3
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -994.378580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.378580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.871140 (E_RNA)
where:
Base-Base interactions energy: -725.067
where: short stacking energy: -297.394
Base-Backbone interact. energy: -1.929
local terms energy: -283.874851
where:
bonds (distance) C4'-P energy: -58.358
bonds (distance) P-C4' energy: -53.013
flat angles C4'-P-C4' energy: -61.125
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -85.347
Dist. restrs. and SS energy: 16.493 (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: 20
Temperature: 1.350000
Total energy: -923.573887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.573887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.968869 (E_RNA)
where:
Base-Base interactions energy: -663.953
where: short stacking energy: -256.582
Base-Backbone interact. energy: 0.684
local terms energy: -277.699662
where:
bonds (distance) C4'-P energy: -56.228
bonds (distance) P-C4' energy: -47.804
flat angles C4'-P-C4' energy: -55.408
flat angles P-C4'-P energy: -43.121
tors. eta vs tors. theta energy: -75.138
Dist. restrs. and SS energy: 17.395 (S_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: 21
Temperature: 0.900000
Total energy: -1275.443126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.443126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.056942 (E_RNA)
where:
Base-Base interactions energy: -892.145
where: short stacking energy: -362.747
Base-Backbone interact. energy: -1.266
local terms energy: -388.646326
where:
bonds (distance) C4'-P energy: -70.465
bonds (distance) P-C4' energy: -77.157
flat angles C4'-P-C4' energy: -82.432
flat angles P-C4'-P energy: -55.832
tors. eta vs tors. theta energy: -102.761
Dist. restrs. and SS energy: 6.614 (S_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: 21
Temperature: 0.950000
Total energy: -1232.000823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.000823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.366381 (E_RNA)
where:
Base-Base interactions energy: -884.474
where: short stacking energy: -354.223
Base-Backbone interact. energy: -0.982
local terms energy: -358.910147
where:
bonds (distance) C4'-P energy: -65.869
bonds (distance) P-C4' energy: -76.042
flat angles C4'-P-C4' energy: -74.210
flat angles P-C4'-P energy: -46.693
tors. eta vs tors. theta energy: -96.096
Dist. restrs. and SS energy: 12.366 (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: 9
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1200.561629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.561629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.377929 (E_RNA)
where:
Base-Base interactions energy: -865.131
where: short stacking energy: -314.598
Base-Backbone interact. energy: -2.713
local terms energy: -340.534133
where:
bonds (distance) C4'-P energy: -76.431
bonds (distance) P-C4' energy: -66.545
flat angles C4'-P-C4' energy: -64.520
flat angles P-C4'-P energy: -53.117
tors. eta vs tors. theta energy: -79.921
Dist. restrs. and SS energy: 7.816 (S_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: 21
Temperature: 1.050000
Total energy: -1148.298097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.298097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.990687 (E_RNA)
where:
Base-Base interactions energy: -813.987
where: short stacking energy: -325.675
Base-Backbone interact. energy: 0.136
local terms energy: -348.139691
where:
bonds (distance) C4'-P energy: -65.976
bonds (distance) P-C4' energy: -66.750
flat angles C4'-P-C4' energy: -71.605
flat angles P-C4'-P energy: -50.645
tors. eta vs tors. theta energy: -93.165
Dist. restrs. and SS energy: 13.693 (S_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: 21
Temperature: 1.100000
Total energy: -1108.768815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.768815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.032148 (E_RNA)
where:
Base-Base interactions energy: -816.185
where: short stacking energy: -346.841
Base-Backbone interact. energy: 1.244
local terms energy: -318.091745
where:
bonds (distance) C4'-P energy: -55.102
bonds (distance) P-C4' energy: -50.625
flat angles C4'-P-C4' energy: -78.555
flat angles P-C4'-P energy: -44.649
tors. eta vs tors. theta energy: -89.160
Dist. restrs. and SS energy: 24.263 (S_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: 21
Temperature: 1.150000
Total energy: -1128.800210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.800210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.913515 (E_RNA)
where:
Base-Base interactions energy: -813.184
where: short stacking energy: -313.361
Base-Backbone interact. energy: -1.624
local terms energy: -321.105118
where:
bonds (distance) C4'-P energy: -51.213
bonds (distance) P-C4' energy: -57.195
flat angles C4'-P-C4' energy: -72.050
flat angles P-C4'-P energy: -53.911
tors. eta vs tors. theta energy: -86.736
Dist. restrs. and SS energy: 7.113 (S_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: 21
Temperature: 1.200000
Total energy: -1005.225716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.225716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.183374 (E_RNA)
where:
Base-Base interactions energy: -719.716
where: short stacking energy: -291.168
Base-Backbone interact. energy: -2.224
local terms energy: -300.243369
where:
bonds (distance) C4'-P energy: -57.117
bonds (distance) P-C4' energy: -56.781
flat angles C4'-P-C4' energy: -65.097
flat angles P-C4'-P energy: -48.065
tors. eta vs tors. theta energy: -73.183
Dist. restrs. and SS energy: 16.958 (S_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: 21
Temperature: 1.250000
Total energy: -1027.435730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.435730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.845739 (E_RNA)
where:
Base-Base interactions energy: -736.204
where: short stacking energy: -296.469
Base-Backbone interact. energy: 0.553
local terms energy: -301.194246
where:
bonds (distance) C4'-P energy: -54.338
bonds (distance) P-C4' energy: -56.559
flat angles C4'-P-C4' energy: -68.864
flat angles P-C4'-P energy: -47.930
tors. eta vs tors. theta energy: -73.503
Dist. restrs. and SS energy: 9.410 (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: 4
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -922.044355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.044355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.856228 (E_RNA)
where:
Base-Base interactions energy: -677.487
where: short stacking energy: -282.438
Base-Backbone interact. energy: -1.622
local terms energy: -273.747756
where:
bonds (distance) C4'-P energy: -58.814
bonds (distance) P-C4' energy: -45.463
flat angles C4'-P-C4' energy: -75.304
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -71.994
Dist. restrs. and SS energy: 30.812 (S_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: 21
Temperature: 1.350000
Total energy: -891.584039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.345777 (E_RNA)
where:
Base-Base interactions energy: -630.336
where: short stacking energy: -228.142
Base-Backbone interact. energy: -0.801
local terms energy: -277.208695
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -64.635
flat angles C4'-P-C4' energy: -65.076
flat angles P-C4'-P energy: -33.942
tors. eta vs tors. theta energy: -51.298
Dist. restrs. and SS energy: 16.762 (S_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: 22
Temperature: 0.900000
Total energy: -1280.546413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.546413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.693587 (E_RNA)
where:
Base-Base interactions energy: -909.177
where: short stacking energy: -359.259
Base-Backbone interact. energy: -1.007
local terms energy: -377.510027
where:
bonds (distance) C4'-P energy: -74.645
bonds (distance) P-C4' energy: -81.731
flat angles C4'-P-C4' energy: -72.286
flat angles P-C4'-P energy: -40.526
tors. eta vs tors. theta energy: -108.322
Dist. restrs. and SS energy: 7.147 (S_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: 22
Temperature: 0.950000
Total energy: -1235.085034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.085034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.522380 (E_RNA)
where:
Base-Base interactions energy: -888.246
where: short stacking energy: -346.028
Base-Backbone interact. energy: -1.994
local terms energy: -351.282268
where:
bonds (distance) C4'-P energy: -70.623
bonds (distance) P-C4' energy: -74.238
flat angles C4'-P-C4' energy: -71.979
flat angles P-C4'-P energy: -53.364
tors. eta vs tors. theta energy: -81.078
Dist. restrs. and SS energy: 6.437 (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: 9
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1208.619531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.619531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.336721 (E_RNA)
where:
Base-Base interactions energy: -871.685
where: short stacking energy: -324.757
Base-Backbone interact. energy: -0.927
local terms energy: -342.724350
where:
bonds (distance) C4'-P energy: -77.693
bonds (distance) P-C4' energy: -70.932
flat angles C4'-P-C4' energy: -70.940
flat angles P-C4'-P energy: -44.052
tors. eta vs tors. theta energy: -79.107
Dist. restrs. and SS energy: 6.717 (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: 2
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1147.220560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.220560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.898893 (E_RNA)
where:
Base-Base interactions energy: -823.512
where: short stacking energy: -333.581
Base-Backbone interact. energy: -0.847
local terms energy: -332.539141
where:
bonds (distance) C4'-P energy: -60.375
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -67.795
flat angles P-C4'-P energy: -50.550
tors. eta vs tors. theta energy: -92.949
Dist. restrs. and SS energy: 9.678 (S_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: 22
Temperature: 1.100000
Total energy: -1146.966443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.966443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.416800 (E_RNA)
where:
Base-Base interactions energy: -822.432
where: short stacking energy: -324.815
Base-Backbone interact. energy: -2.784
local terms energy: -332.200760
where:
bonds (distance) C4'-P energy: -73.629
bonds (distance) P-C4' energy: -73.385
flat angles C4'-P-C4' energy: -60.974
flat angles P-C4'-P energy: -40.617
tors. eta vs tors. theta energy: -83.596
Dist. restrs. and SS energy: 10.450 (S_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: 22
Temperature: 1.150000
Total energy: -1089.112070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.112070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.387937 (E_RNA)
where:
Base-Base interactions energy: -785.910
where: short stacking energy: -317.667
Base-Backbone interact. energy: 1.559
local terms energy: -326.037357
where:
bonds (distance) C4'-P energy: -60.387
bonds (distance) P-C4' energy: -58.920
flat angles C4'-P-C4' energy: -75.238
flat angles P-C4'-P energy: -54.853
tors. eta vs tors. theta energy: -76.640
Dist. restrs. and SS energy: 21.276 (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: 3
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -998.417052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.417052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.432296 (E_RNA)
where:
Base-Base interactions energy: -723.085
where: short stacking energy: -287.765
Base-Backbone interact. energy: -1.954
local terms energy: -284.393335
where:
bonds (distance) C4'-P energy: -50.735
bonds (distance) P-C4' energy: -49.215
flat angles C4'-P-C4' energy: -63.428
flat angles P-C4'-P energy: -43.203
tors. eta vs tors. theta energy: -77.812
Dist. restrs. and SS energy: 11.015 (S_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: 22
Temperature: 1.250000
Total energy: -989.069080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.069080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.982774 (E_RNA)
where:
Base-Base interactions energy: -729.415
where: short stacking energy: -288.852
Base-Backbone interact. energy: -0.827
local terms energy: -279.740789
where:
bonds (distance) C4'-P energy: -59.762
bonds (distance) P-C4' energy: -57.442
flat angles C4'-P-C4' energy: -63.506
flat angles P-C4'-P energy: -36.884
tors. eta vs tors. theta energy: -62.146
Dist. restrs. and SS energy: 20.914 (S_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: -938.275452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.275452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.315697 (E_RNA)
where:
Base-Base interactions energy: -680.995
where: short stacking energy: -279.307
Base-Backbone interact. energy: -0.344
local terms energy: -285.976432
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -65.119
flat angles C4'-P-C4' energy: -58.661
flat angles P-C4'-P energy: -34.922
tors. eta vs tors. theta energy: -67.380
Dist. restrs. and SS energy: 29.040 (S_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: 22
Temperature: 1.350000
Total energy: -937.859912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.859912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.992422 (E_RNA)
where:
Base-Base interactions energy: -673.490
where: short stacking energy: -254.282
Base-Backbone interact. energy: 4.412
local terms energy: -286.914486
where:
bonds (distance) C4'-P energy: -68.187
bonds (distance) P-C4' energy: -56.234
flat angles C4'-P-C4' energy: -57.755
flat angles P-C4'-P energy: -40.252
tors. eta vs tors. theta energy: -64.486
Dist. restrs. and SS energy: 18.133 (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: 23
Temperature: 0.900000
Total energy: -1268.703537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.703537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.638373 (E_RNA)
where:
Base-Base interactions energy: -915.923
where: short stacking energy: -367.037
Base-Backbone interact. energy: -1.001
local terms energy: -359.714265
where:
bonds (distance) C4'-P energy: -65.169
bonds (distance) P-C4' energy: -66.739
flat angles C4'-P-C4' energy: -75.011
flat angles P-C4'-P energy: -55.104
tors. eta vs tors. theta energy: -97.692
Dist. restrs. and SS energy: 7.935 (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: 9
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1231.128433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.128433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.931302 (E_RNA)
where:
Base-Base interactions energy: -888.804
where: short stacking energy: -348.310
Base-Backbone interact. energy: -0.603
local terms energy: -348.524405
where:
bonds (distance) C4'-P energy: -72.657
bonds (distance) P-C4' energy: -65.416
flat angles C4'-P-C4' energy: -72.680
flat angles P-C4'-P energy: -50.339
tors. eta vs tors. theta energy: -87.432
Dist. restrs. and SS energy: 6.803 (S_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: 23
Temperature: 1.000000
Total energy: -1218.390464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.390464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.498092 (E_RNA)
where:
Base-Base interactions energy: -871.166
where: short stacking energy: -326.567
Base-Backbone interact. energy: 0.558
local terms energy: -351.890525
where:
bonds (distance) C4'-P energy: -59.603
bonds (distance) P-C4' energy: -74.555
flat angles C4'-P-C4' energy: -79.852
flat angles P-C4'-P energy: -53.423
tors. eta vs tors. theta energy: -84.457
Dist. restrs. and SS energy: 4.108 (S_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: 23
Temperature: 1.050000
Total energy: -1159.219950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.219950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.160066 (E_RNA)
where:
Base-Base interactions energy: -839.089
where: short stacking energy: -341.803
Base-Backbone interact. energy: -0.024
local terms energy: -329.046186
where:
bonds (distance) C4'-P energy: -69.732
bonds (distance) P-C4' energy: -61.937
flat angles C4'-P-C4' energy: -69.314
flat angles P-C4'-P energy: -41.847
tors. eta vs tors. theta energy: -86.215
Dist. restrs. and SS energy: 8.940 (S_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: 23
Temperature: 1.100000
Total energy: -1135.887437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.887437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.006399 (E_RNA)
where:
Base-Base interactions energy: -810.747
where: short stacking energy: -336.536
Base-Backbone interact. energy: -1.684
local terms energy: -335.575987
where:
bonds (distance) C4'-P energy: -71.698
bonds (distance) P-C4' energy: -56.579
flat angles C4'-P-C4' energy: -72.064
flat angles P-C4'-P energy: -49.002
tors. eta vs tors. theta energy: -86.233
Dist. restrs. and SS energy: 12.119 (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: 10
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -1061.966873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.966873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.555469 (E_RNA)
where:
Base-Base interactions energy: -758.923
where: short stacking energy: -309.346
Base-Backbone interact. energy: 0.661
local terms energy: -325.293344
where:
bonds (distance) C4'-P energy: -66.962
bonds (distance) P-C4' energy: -65.457
flat angles C4'-P-C4' energy: -76.094
flat angles P-C4'-P energy: -40.019
tors. eta vs tors. theta energy: -76.761
Dist. restrs. and SS energy: 21.589 (S_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: 23
Temperature: 1.200000
Total energy: -1042.042051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.042051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.771795 (E_RNA)
where:
Base-Base interactions energy: -754.634
where: short stacking energy: -294.543
Base-Backbone interact. energy: -0.352
local terms energy: -304.785135
where:
bonds (distance) C4'-P energy: -65.137
bonds (distance) P-C4' energy: -66.776
flat angles C4'-P-C4' energy: -64.319
flat angles P-C4'-P energy: -42.308
tors. eta vs tors. theta energy: -66.245
Dist. restrs. and SS energy: 17.730 (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: 7
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -993.577437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.577437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.943819 (E_RNA)
where:
Base-Base interactions energy: -760.902
where: short stacking energy: -305.245
Base-Backbone interact. energy: 1.264
local terms energy: -257.305893
where:
bonds (distance) C4'-P energy: -51.062
bonds (distance) P-C4' energy: -40.352
flat angles C4'-P-C4' energy: -55.774
flat angles P-C4'-P energy: -38.221
tors. eta vs tors. theta energy: -71.897
Dist. restrs. and SS energy: 23.366 (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: 1
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -942.696808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.696808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.837714 (E_RNA)
where:
Base-Base interactions energy: -653.827
where: short stacking energy: -266.034
Base-Backbone interact. energy: 2.628
local terms energy: -310.639037
where:
bonds (distance) C4'-P energy: -66.926
bonds (distance) P-C4' energy: -66.402
flat angles C4'-P-C4' energy: -67.170
flat angles P-C4'-P energy: -40.433
tors. eta vs tors. theta energy: -69.708
Dist. restrs. and SS energy: 19.141 (S_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: 23
Temperature: 1.350000
Total energy: -957.062365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.062365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.138075 (E_RNA)
where:
Base-Base interactions energy: -698.304
where: short stacking energy: -262.828
Base-Backbone interact. energy: 2.641
local terms energy: -280.475075
where:
bonds (distance) C4'-P energy: -56.393
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -62.968
flat angles P-C4'-P energy: -31.324
tors. eta vs tors. theta energy: -72.005
Dist. restrs. and SS energy: 19.076 (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: 24
Temperature: 0.900000
Total energy: -1283.120917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.120917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.969420 (E_RNA)
where:
Base-Base interactions energy: -901.621
where: short stacking energy: -357.955
Base-Backbone interact. energy: -1.847
local terms energy: -387.501577
where:
bonds (distance) C4'-P energy: -67.882
bonds (distance) P-C4' energy: -81.417
flat angles C4'-P-C4' energy: -77.749
flat angles P-C4'-P energy: -58.614
tors. eta vs tors. theta energy: -101.839
Dist. restrs. and SS energy: 7.849 (S_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: 24
Temperature: 0.950000
Total energy: -1245.058400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.058400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.415767 (E_RNA)
where:
Base-Base interactions energy: -883.217
where: short stacking energy: -332.835
Base-Backbone interact. energy: -0.982
local terms energy: -367.217087
where:
bonds (distance) C4'-P energy: -68.092
bonds (distance) P-C4' energy: -73.977
flat angles C4'-P-C4' energy: -81.470
flat angles P-C4'-P energy: -59.515
tors. eta vs tors. theta energy: -84.163
Dist. restrs. and SS energy: 6.357 (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: 8
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1217.140374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.140374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.251717 (E_RNA)
where:
Base-Base interactions energy: -857.763
where: short stacking energy: -326.091
Base-Backbone interact. energy: -0.932
local terms energy: -363.556046
where:
bonds (distance) C4'-P energy: -67.929
bonds (distance) P-C4' energy: -78.204
flat angles C4'-P-C4' energy: -75.681
flat angles P-C4'-P energy: -52.411
tors. eta vs tors. theta energy: -89.330
Dist. restrs. and SS energy: 5.111 (S_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: 24
Temperature: 1.050000
Total energy: -1170.921389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.921389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.589564 (E_RNA)
where:
Base-Base interactions energy: -851.692
where: short stacking energy: -355.607
Base-Backbone interact. energy: -1.401
local terms energy: -329.496474
where:
bonds (distance) C4'-P energy: -55.386
bonds (distance) P-C4' energy: -72.216
flat angles C4'-P-C4' energy: -74.099
flat angles P-C4'-P energy: -34.586
tors. eta vs tors. theta energy: -93.211
Dist. restrs. and SS energy: 11.668 (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: 2
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -1131.680867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.680867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.422785 (E_RNA)
where:
Base-Base interactions energy: -822.367
where: short stacking energy: -323.644
Base-Backbone interact. energy: -2.549
local terms energy: -315.506836
where:
bonds (distance) C4'-P energy: -61.131
bonds (distance) P-C4' energy: -54.897
flat angles C4'-P-C4' energy: -66.702
flat angles P-C4'-P energy: -46.560
tors. eta vs tors. theta energy: -86.216
Dist. restrs. and SS energy: 8.742 (S_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: 24
Temperature: 1.150000
Total energy: -1051.138243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.138243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.168016 (E_RNA)
where:
Base-Base interactions energy: -762.195
where: short stacking energy: -314.780
Base-Backbone interact. energy: -1.552
local terms energy: -312.421460
where:
bonds (distance) C4'-P energy: -57.861
bonds (distance) P-C4' energy: -52.662
flat angles C4'-P-C4' energy: -70.763
flat angles P-C4'-P energy: -53.056
tors. eta vs tors. theta energy: -78.080
Dist. restrs. and SS energy: 25.030 (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: 7
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -1042.071849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.071849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.272181 (E_RNA)
where:
Base-Base interactions energy: -765.755
where: short stacking energy: -296.470
Base-Backbone interact. energy: 1.996
local terms energy: -289.512822
where:
bonds (distance) C4'-P energy: -55.851
bonds (distance) P-C4' energy: -59.996
flat angles C4'-P-C4' energy: -52.702
flat angles P-C4'-P energy: -47.484
tors. eta vs tors. theta energy: -73.480
Dist. restrs. and SS energy: 11.200 (S_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: 24
Temperature: 1.250000
Total energy: -1027.071206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.071206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.453594 (E_RNA)
where:
Base-Base interactions energy: -714.924
where: short stacking energy: -282.130
Base-Backbone interact. energy: -1.729
local terms energy: -316.800360
where:
bonds (distance) C4'-P energy: -61.265
bonds (distance) P-C4' energy: -64.433
flat angles C4'-P-C4' energy: -75.377
flat angles P-C4'-P energy: -40.670
tors. eta vs tors. theta energy: -75.056
Dist. restrs. and SS energy: 6.382 (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: 4
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -977.658725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.658725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.777620 (E_RNA)
where:
Base-Base interactions energy: -703.519
where: short stacking energy: -272.113
Base-Backbone interact. energy: -2.134
local terms energy: -288.124431
where:
bonds (distance) C4'-P energy: -58.550
bonds (distance) P-C4' energy: -67.567
flat angles C4'-P-C4' energy: -64.304
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -74.386
Dist. restrs. and SS energy: 16.119 (S_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: 24
Temperature: 1.350000
Total energy: -900.651605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.651605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.476510 (E_RNA)
where:
Base-Base interactions energy: -640.748
where: short stacking energy: -253.838
Base-Backbone interact. energy: -0.185
local terms energy: -283.543943
where:
bonds (distance) C4'-P energy: -64.098
bonds (distance) P-C4' energy: -61.984
flat angles C4'-P-C4' energy: -59.170
flat angles P-C4'-P energy: -39.937
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 23.825 (S_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: 25
Temperature: 0.900000
Total energy: -1291.363507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.363507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.031029 (E_RNA)
where:
Base-Base interactions energy: -911.233
where: short stacking energy: -366.592
Base-Backbone interact. energy: -0.968
local terms energy: -385.830337
where:
bonds (distance) C4'-P energy: -74.927
bonds (distance) P-C4' energy: -71.983
flat angles C4'-P-C4' energy: -83.940
flat angles P-C4'-P energy: -55.018
tors. eta vs tors. theta energy: -99.963
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: 2, replica: 9
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1221.987718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.987718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.786242 (E_RNA)
where:
Base-Base interactions energy: -868.035
where: short stacking energy: -340.827
Base-Backbone interact. energy: -0.760
local terms energy: -362.991562
where:
bonds (distance) C4'-P energy: -83.391
bonds (distance) P-C4' energy: -75.070
flat angles C4'-P-C4' energy: -74.496
flat angles P-C4'-P energy: -46.621
tors. eta vs tors. theta energy: -83.413
Dist. restrs. and SS energy: 9.799 (S_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: 25
Temperature: 1.000000
Total energy: -1189.898499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.898499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.115456 (E_RNA)
where:
Base-Base interactions energy: -838.207
where: short stacking energy: -338.198
Base-Backbone interact. energy: -1.027
local terms energy: -359.881121
where:
bonds (distance) C4'-P energy: -62.259
bonds (distance) P-C4' energy: -74.871
flat angles C4'-P-C4' energy: -81.734
flat angles P-C4'-P energy: -49.053
tors. eta vs tors. theta energy: -91.964
Dist. restrs. and SS energy: 9.217 (S_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: 25
Temperature: 1.050000
Total energy: -1188.692115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.692115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.042999 (E_RNA)
where:
Base-Base interactions energy: -863.036
where: short stacking energy: -339.536
Base-Backbone interact. energy: -1.914
local terms energy: -337.093829
where:
bonds (distance) C4'-P energy: -54.791
bonds (distance) P-C4' energy: -63.689
flat angles C4'-P-C4' energy: -73.287
flat angles P-C4'-P energy: -48.610
tors. eta vs tors. theta energy: -96.716
Dist. restrs. and SS energy: 13.351 (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: 6
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1127.461390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.461390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.889585 (E_RNA)
where:
Base-Base interactions energy: -848.562
where: short stacking energy: -318.688
Base-Backbone interact. energy: -1.021
local terms energy: -285.306938
where:
bonds (distance) C4'-P energy: -57.296
bonds (distance) P-C4' energy: -46.967
flat angles C4'-P-C4' energy: -67.298
flat angles P-C4'-P energy: -44.247
tors. eta vs tors. theta energy: -69.499
Dist. restrs. and SS energy: 7.428 (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: 7
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1045.662810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.662810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.139535 (E_RNA)
where:
Base-Base interactions energy: -751.609
where: short stacking energy: -292.252
Base-Backbone interact. energy: -0.136
local terms energy: -310.394519
where:
bonds (distance) C4'-P energy: -48.951
bonds (distance) P-C4' energy: -58.901
flat angles C4'-P-C4' energy: -73.969
flat angles P-C4'-P energy: -52.074
tors. eta vs tors. theta energy: -76.500
Dist. restrs. and SS energy: 16.477 (S_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: 25
Temperature: 1.200000
Total energy: -1028.172959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.867204 (E_RNA)
where:
Base-Base interactions energy: -748.149
where: short stacking energy: -312.054
Base-Backbone interact. energy: -0.304
local terms energy: -306.414177
where:
bonds (distance) C4'-P energy: -50.114
bonds (distance) P-C4' energy: -62.327
flat angles C4'-P-C4' energy: -72.944
flat angles P-C4'-P energy: -38.942
tors. eta vs tors. theta energy: -82.087
Dist. restrs. and SS energy: 26.694 (S_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: 25
Temperature: 1.250000
Total energy: -1023.566104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.566104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.184480 (E_RNA)
where:
Base-Base interactions energy: -736.794
where: short stacking energy: -283.581
Base-Backbone interact. energy: -0.923
local terms energy: -302.467387
where:
bonds (distance) C4'-P energy: -55.586
bonds (distance) P-C4' energy: -55.489
flat angles C4'-P-C4' energy: -69.856
flat angles P-C4'-P energy: -37.709
tors. eta vs tors. theta energy: -83.827
Dist. restrs. and SS energy: 16.618 (S_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: 25
Temperature: 1.300000
Total energy: -924.733766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.319300 (E_RNA)
where:
Base-Base interactions energy: -664.325
where: short stacking energy: -284.726
Base-Backbone interact. energy: -0.799
local terms energy: -288.195247
where:
bonds (distance) C4'-P energy: -40.325
bonds (distance) P-C4' energy: -67.498
flat angles C4'-P-C4' energy: -66.943
flat angles P-C4'-P energy: -38.477
tors. eta vs tors. theta energy: -74.952
Dist. restrs. and SS energy: 28.586 (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: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -938.850671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.850671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.538502 (E_RNA)
where:
Base-Base interactions energy: -661.482
where: short stacking energy: -251.557
Base-Backbone interact. energy: -1.761
local terms energy: -289.295222
where:
bonds (distance) C4'-P energy: -56.424
bonds (distance) P-C4' energy: -63.967
flat angles C4'-P-C4' energy: -56.856
flat angles P-C4'-P energy: -47.532
tors. eta vs tors. theta energy: -64.516
Dist. restrs. and SS energy: 13.688 (S_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: 26
Temperature: 0.900000
Total energy: -1279.925390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.925390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.533506 (E_RNA)
where:
Base-Base interactions energy: -905.855
where: short stacking energy: -362.871
Base-Backbone interact. energy: -1.143
local terms energy: -379.535728
where:
bonds (distance) C4'-P energy: -72.260
bonds (distance) P-C4' energy: -82.395
flat angles C4'-P-C4' energy: -79.602
flat angles P-C4'-P energy: -47.280
tors. eta vs tors. theta energy: -97.997
Dist. restrs. and SS energy: 6.608 (S_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: 26
Temperature: 0.950000
Total energy: -1238.333392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.333392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.636975 (E_RNA)
where:
Base-Base interactions energy: -889.838
where: short stacking energy: -353.075
Base-Backbone interact. energy: -1.729
local terms energy: -356.070087
where:
bonds (distance) C4'-P energy: -70.442
bonds (distance) P-C4' energy: -73.358
flat angles C4'-P-C4' energy: -74.501
flat angles P-C4'-P energy: -42.215
tors. eta vs tors. theta energy: -95.553
Dist. restrs. and SS energy: 9.304 (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: 2
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1211.682122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.006807 (E_RNA)
where:
Base-Base interactions energy: -852.788
where: short stacking energy: -351.502
Base-Backbone interact. energy: 1.162
local terms energy: -373.381049
where:
bonds (distance) C4'-P energy: -76.421
bonds (distance) P-C4' energy: -67.452
flat angles C4'-P-C4' energy: -80.202
flat angles P-C4'-P energy: -47.321
tors. eta vs tors. theta energy: -101.986
Dist. restrs. and SS energy: 13.325 (S_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: 26
Temperature: 1.050000
Total energy: -1167.308115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.308115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.197230 (E_RNA)
where:
Base-Base interactions energy: -825.331
where: short stacking energy: -337.088
Base-Backbone interact. energy: -1.237
local terms energy: -353.629247
where:
bonds (distance) C4'-P energy: -68.535
bonds (distance) P-C4' energy: -71.871
flat angles C4'-P-C4' energy: -83.808
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -79.765
Dist. restrs. and SS energy: 12.889 (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: 6
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1146.970847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.712022 (E_RNA)
where:
Base-Base interactions energy: -841.707
where: short stacking energy: -324.869
Base-Backbone interact. energy: 7.448
local terms energy: -320.452725
where:
bonds (distance) C4'-P energy: -59.067
bonds (distance) P-C4' energy: -71.821
flat angles C4'-P-C4' energy: -66.091
flat angles P-C4'-P energy: -46.160
tors. eta vs tors. theta energy: -77.313
Dist. restrs. and SS energy: 7.741 (S_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: 26
Temperature: 1.150000
Total energy: -1020.223213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.223213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.880400 (E_RNA)
where:
Base-Base interactions energy: -730.995
where: short stacking energy: -295.157
Base-Backbone interact. energy: -2.023
local terms energy: -304.861708
where:
bonds (distance) C4'-P energy: -74.526
bonds (distance) P-C4' energy: -46.370
flat angles C4'-P-C4' energy: -66.618
flat angles P-C4'-P energy: -47.140
tors. eta vs tors. theta energy: -70.208
Dist. restrs. and SS energy: 17.657 (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: 3
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -1020.686473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.686473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.294972 (E_RNA)
where:
Base-Base interactions energy: -749.945
where: short stacking energy: -310.307
Base-Backbone interact. energy: -1.261
local terms energy: -286.088776
where:
bonds (distance) C4'-P energy: -56.008
bonds (distance) P-C4' energy: -52.810
flat angles C4'-P-C4' energy: -65.792
flat angles P-C4'-P energy: -29.623
tors. eta vs tors. theta energy: -81.857
Dist. restrs. and SS energy: 16.608 (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: 10
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -1008.933884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.933884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.739448 (E_RNA)
where:
Base-Base interactions energy: -731.261
where: short stacking energy: -282.074
Base-Backbone interact. energy: -1.285
local terms energy: -291.192890
where:
bonds (distance) C4'-P energy: -49.933
bonds (distance) P-C4' energy: -63.224
flat angles C4'-P-C4' energy: -61.404
flat angles P-C4'-P energy: -39.098
tors. eta vs tors. theta energy: -77.533
Dist. restrs. and SS energy: 14.806 (S_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: 26
Temperature: 1.300000
Total energy: -933.356707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.356707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.741756 (E_RNA)
where:
Base-Base interactions energy: -657.445
where: short stacking energy: -274.942
Base-Backbone interact. energy: -2.350
local terms energy: -293.946855
where:
bonds (distance) C4'-P energy: -64.785
bonds (distance) P-C4' energy: -67.702
flat angles C4'-P-C4' energy: -50.313
flat angles P-C4'-P energy: -37.563
tors. eta vs tors. theta energy: -73.584
Dist. restrs. and SS energy: 20.385 (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: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -920.770957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.770957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.306899 (E_RNA)
where:
Base-Base interactions energy: -659.810
where: short stacking energy: -239.965
Base-Backbone interact. energy: -3.423
local terms energy: -279.074283
where:
bonds (distance) C4'-P energy: -43.857
bonds (distance) P-C4' energy: -60.435
flat angles C4'-P-C4' energy: -78.459
flat angles P-C4'-P energy: -44.650
tors. eta vs tors. theta energy: -51.673
Dist. restrs. and SS energy: 21.536 (S_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: 27
Temperature: 0.900000
Total energy: -1270.664083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.664083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.782508 (E_RNA)
where:
Base-Base interactions energy: -900.109
where: short stacking energy: -362.092
Base-Backbone interact. energy: -2.136
local terms energy: -376.537863
where:
bonds (distance) C4'-P energy: -71.171
bonds (distance) P-C4' energy: -72.329
flat angles C4'-P-C4' energy: -79.408
flat angles P-C4'-P energy: -51.406
tors. eta vs tors. theta energy: -102.224
Dist. restrs. and SS energy: 8.118 (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: 2
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1216.953047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.953047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.030761 (E_RNA)
where:
Base-Base interactions energy: -868.470
where: short stacking energy: -359.614
Base-Backbone interact. energy: -1.590
local terms energy: -358.971181
where:
bonds (distance) C4'-P energy: -62.105
bonds (distance) P-C4' energy: -73.023
flat angles C4'-P-C4' energy: -81.923
flat angles P-C4'-P energy: -47.620
tors. eta vs tors. theta energy: -94.300
Dist. restrs. and SS energy: 12.078 (S_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: 27
Temperature: 1.000000
Total energy: -1201.093419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.093419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.009325 (E_RNA)
where:
Base-Base interactions energy: -876.779
where: short stacking energy: -346.830
Base-Backbone interact. energy: 5.727
local terms energy: -342.957598
where:
bonds (distance) C4'-P energy: -59.577
bonds (distance) P-C4' energy: -69.722
flat angles C4'-P-C4' energy: -75.853
flat angles P-C4'-P energy: -42.936
tors. eta vs tors. theta energy: -94.870
Dist. restrs. and SS energy: 12.916 (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: 27
Temperature: 1.050000
Total energy: -1161.134754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.134754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.479854 (E_RNA)
where:
Base-Base interactions energy: -821.125
where: short stacking energy: -332.415
Base-Backbone interact. energy: -1.470
local terms energy: -348.884668
where:
bonds (distance) C4'-P energy: -78.135
bonds (distance) P-C4' energy: -63.173
flat angles C4'-P-C4' energy: -71.198
flat angles P-C4'-P energy: -55.150
tors. eta vs tors. theta energy: -81.228
Dist. restrs. and SS energy: 10.345 (S_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: 27
Temperature: 1.100000
Total energy: -1157.822470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.859375 (E_RNA)
where:
Base-Base interactions energy: -814.130
where: short stacking energy: -334.308
Base-Backbone interact. energy: 0.598
local terms energy: -357.327616
where:
bonds (distance) C4'-P energy: -71.119
bonds (distance) P-C4' energy: -73.881
flat angles C4'-P-C4' energy: -80.682
flat angles P-C4'-P energy: -40.193
tors. eta vs tors. theta energy: -91.453
Dist. restrs. and SS energy: 13.037 (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: 7
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1059.279197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.279197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.615236 (E_RNA)
where:
Base-Base interactions energy: -760.788
where: short stacking energy: -315.708
Base-Backbone interact. energy: -0.152
local terms energy: -308.675010
where:
bonds (distance) C4'-P energy: -60.250
bonds (distance) P-C4' energy: -66.535
flat angles C4'-P-C4' energy: -63.126
flat angles P-C4'-P energy: -30.101
tors. eta vs tors. theta energy: -88.663
Dist. restrs. and SS energy: 10.336 (S_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: 27
Temperature: 1.200000
Total energy: -1033.399405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.399405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.603034 (E_RNA)
where:
Base-Base interactions energy: -733.471
where: short stacking energy: -290.933
Base-Backbone interact. energy: 2.625
local terms energy: -319.756897
where:
bonds (distance) C4'-P energy: -65.130
bonds (distance) P-C4' energy: -57.337
flat angles C4'-P-C4' energy: -77.265
flat angles P-C4'-P energy: -39.952
tors. eta vs tors. theta energy: -80.072
Dist. restrs. and SS energy: 17.204 (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: 10
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -1036.058784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.058784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.976898 (E_RNA)
where:
Base-Base interactions energy: -733.111
where: short stacking energy: -287.545
Base-Backbone interact. energy: -1.147
local terms energy: -316.718877
where:
bonds (distance) C4'-P energy: -58.781
bonds (distance) P-C4' energy: -66.764
flat angles C4'-P-C4' energy: -68.339
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -76.554
Dist. restrs. and SS energy: 14.918 (S_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: 27
Temperature: 1.300000
Total energy: -995.150784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.150784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.935054 (E_RNA)
where:
Base-Base interactions energy: -725.442
where: short stacking energy: -274.443
Base-Backbone interact. energy: 2.083
local terms energy: -289.576676
where:
bonds (distance) C4'-P energy: -65.331
bonds (distance) P-C4' energy: -57.052
flat angles C4'-P-C4' energy: -63.127
flat angles P-C4'-P energy: -38.668
tors. eta vs tors. theta energy: -65.398
Dist. restrs. and SS energy: 17.784 (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: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -947.394264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.394264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.883352 (E_RNA)
where:
Base-Base interactions energy: -684.814
where: short stacking energy: -246.282
Base-Backbone interact. energy: -1.085
local terms energy: -273.984534
where:
bonds (distance) C4'-P energy: -62.562
bonds (distance) P-C4' energy: -55.321
flat angles C4'-P-C4' energy: -53.492
flat angles P-C4'-P energy: -34.459
tors. eta vs tors. theta energy: -68.150
Dist. restrs. and SS energy: 12.489 (S_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: 28
Temperature: 0.900000
Total energy: -1285.111754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.111754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.707278 (E_RNA)
where:
Base-Base interactions energy: -901.977
where: short stacking energy: -358.631
Base-Backbone interact. energy: -2.085
local terms energy: -388.645161
where:
bonds (distance) C4'-P energy: -81.099
bonds (distance) P-C4' energy: -74.372
flat angles C4'-P-C4' energy: -80.724
flat angles P-C4'-P energy: -49.669
tors. eta vs tors. theta energy: -102.781
Dist. restrs. and SS energy: 7.596 (S_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: 28
Temperature: 0.950000
Total energy: -1230.078064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.078064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.562904 (E_RNA)
where:
Base-Base interactions energy: -864.503
where: short stacking energy: -374.446
Base-Backbone interact. energy: 1.108
local terms energy: -381.167974
where:
bonds (distance) C4'-P energy: -69.011
bonds (distance) P-C4' energy: -67.447
flat angles C4'-P-C4' energy: -77.762
flat angles P-C4'-P energy: -67.623
tors. eta vs tors. theta energy: -99.325
Dist. restrs. and SS energy: 14.485 (S_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: -1201.276403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.276403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.121030 (E_RNA)
where:
Base-Base interactions energy: -860.717
where: short stacking energy: -317.612
Base-Backbone interact. energy: -2.910
local terms energy: -347.494163
where:
bonds (distance) C4'-P energy: -77.197
bonds (distance) P-C4' energy: -71.975
flat angles C4'-P-C4' energy: -68.200
flat angles P-C4'-P energy: -52.104
tors. eta vs tors. theta energy: -78.018
Dist. restrs. and SS energy: 9.845 (S_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: -1165.948441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.948441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.596976 (E_RNA)
where:
Base-Base interactions energy: -837.181
where: short stacking energy: -329.615
Base-Backbone interact. energy: -1.869
local terms energy: -340.546883
where:
bonds (distance) C4'-P energy: -76.538
bonds (distance) P-C4' energy: -58.127
flat angles C4'-P-C4' energy: -78.203
flat angles P-C4'-P energy: -42.090
tors. eta vs tors. theta energy: -85.589
Dist. restrs. and SS energy: 13.649 (S_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: 28
Temperature: 1.100000
Total energy: -1157.349510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.349510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.193747 (E_RNA)
where:
Base-Base interactions energy: -847.154
where: short stacking energy: -324.341
Base-Backbone interact. energy: -0.026
local terms energy: -316.013834
where:
bonds (distance) C4'-P energy: -66.511
bonds (distance) P-C4' energy: -63.370
flat angles C4'-P-C4' energy: -76.632
flat angles P-C4'-P energy: -35.475
tors. eta vs tors. theta energy: -74.025
Dist. restrs. and SS energy: 5.844 (S_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: 28
Temperature: 1.150000
Total energy: -1081.531425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.531425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.815840 (E_RNA)
where:
Base-Base interactions energy: -754.851
where: short stacking energy: -299.538
Base-Backbone interact. energy: -0.649
local terms energy: -342.315939
where:
bonds (distance) C4'-P energy: -62.084
bonds (distance) P-C4' energy: -71.136
flat angles C4'-P-C4' energy: -75.968
flat angles P-C4'-P energy: -48.635
tors. eta vs tors. theta energy: -84.493
Dist. restrs. and SS energy: 16.284 (S_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: -1040.055042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.055042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.712959 (E_RNA)
where:
Base-Base interactions energy: -739.989
where: short stacking energy: -291.817
Base-Backbone interact. energy: 0.529
local terms energy: -314.253017
where:
bonds (distance) C4'-P energy: -68.202
bonds (distance) P-C4' energy: -64.897
flat angles C4'-P-C4' energy: -64.079
flat angles P-C4'-P energy: -42.108
tors. eta vs tors. theta energy: -74.966
Dist. restrs. and SS energy: 13.658 (S_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: 28
Temperature: 1.250000
Total energy: -1000.860792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.860792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.239119 (E_RNA)
where:
Base-Base interactions energy: -716.552
where: short stacking energy: -278.423
Base-Backbone interact. energy: -2.256
local terms energy: -292.431696
where:
bonds (distance) C4'-P energy: -53.482
bonds (distance) P-C4' energy: -54.320
flat angles C4'-P-C4' energy: -67.937
flat angles P-C4'-P energy: -39.264
tors. eta vs tors. theta energy: -77.430
Dist. restrs. and SS energy: 10.378 (S_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: -956.986857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.821064 (E_RNA)
where:
Base-Base interactions energy: -695.499
where: short stacking energy: -267.440
Base-Backbone interact. energy: -0.669
local terms energy: -283.652227
where:
bonds (distance) C4'-P energy: -56.678
bonds (distance) P-C4' energy: -58.519
flat angles C4'-P-C4' energy: -67.726
flat angles P-C4'-P energy: -34.047
tors. eta vs tors. theta energy: -66.683
Dist. restrs. and SS energy: 22.834 (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: 4
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -993.836041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.836041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.232897 (E_RNA)
where:
Base-Base interactions energy: -712.453
where: short stacking energy: -276.813
Base-Backbone interact. energy: -0.653
local terms energy: -297.126441
where:
bonds (distance) C4'-P energy: -57.421
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -63.001
flat angles P-C4'-P energy: -44.197
tors. eta vs tors. theta energy: -72.061
Dist. restrs. and SS energy: 16.397 (S_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: 29
Temperature: 0.900000
Total energy: -1291.449030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.449030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.978213 (E_RNA)
where:
Base-Base interactions energy: -913.176
where: short stacking energy: -358.266
Base-Backbone interact. energy: -1.482
local terms energy: -385.320778
where:
bonds (distance) C4'-P energy: -66.755
bonds (distance) P-C4' energy: -84.910
flat angles C4'-P-C4' energy: -75.651
flat angles P-C4'-P energy: -56.130
tors. eta vs tors. theta energy: -101.875
Dist. restrs. and SS energy: 8.529 (S_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: 29
Temperature: 0.950000
Total energy: -1238.009187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.009187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.007948 (E_RNA)
where:
Base-Base interactions energy: -877.984
where: short stacking energy: -363.629
Base-Backbone interact. energy: -1.645
local terms energy: -369.378916
where:
bonds (distance) C4'-P energy: -64.551
bonds (distance) P-C4' energy: -68.736
flat angles C4'-P-C4' energy: -79.962
flat angles P-C4'-P energy: -54.649
tors. eta vs tors. theta energy: -101.481
Dist. restrs. and SS energy: 10.999 (S_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: 29
Temperature: 1.000000
Total energy: -1220.645602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.645602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.337796 (E_RNA)
where:
Base-Base interactions energy: -882.310
where: short stacking energy: -335.889
Base-Backbone interact. energy: 0.059
local terms energy: -346.087132
where:
bonds (distance) C4'-P energy: -68.694
bonds (distance) P-C4' energy: -60.966
flat angles C4'-P-C4' energy: -81.550
flat angles P-C4'-P energy: -44.526
tors. eta vs tors. theta energy: -90.351
Dist. restrs. and SS energy: 7.692 (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: 8
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1186.441357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.441357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.750789 (E_RNA)
where:
Base-Base interactions energy: -845.771
where: short stacking energy: -323.080
Base-Backbone interact. energy: 2.189
local terms energy: -349.169287
where:
bonds (distance) C4'-P energy: -62.973
bonds (distance) P-C4' energy: -73.803
flat angles C4'-P-C4' energy: -69.361
flat angles P-C4'-P energy: -57.532
tors. eta vs tors. theta energy: -85.500
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: 5, replica: 9
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1131.466842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.466842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.293259 (E_RNA)
where:
Base-Base interactions energy: -825.927
where: short stacking energy: -321.787
Base-Backbone interact. energy: -0.074
local terms energy: -319.292171
where:
bonds (distance) C4'-P energy: -57.495
bonds (distance) P-C4' energy: -70.542
flat angles C4'-P-C4' energy: -65.563
flat angles P-C4'-P energy: -43.537
tors. eta vs tors. theta energy: -82.155
Dist. restrs. and SS energy: 13.826 (S_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: 29
Temperature: 1.150000
Total energy: -1068.548834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.548834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.617876 (E_RNA)
where:
Base-Base interactions energy: -763.009
where: short stacking energy: -315.794
Base-Backbone interact. energy: -0.954
local terms energy: -322.654634
where:
bonds (distance) C4'-P energy: -67.820
bonds (distance) P-C4' energy: -60.368
flat angles C4'-P-C4' energy: -61.177
flat angles P-C4'-P energy: -48.187
tors. eta vs tors. theta energy: -85.102
Dist. restrs. and SS energy: 18.069 (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: 3
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -1046.374213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.374213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.470378 (E_RNA)
where:
Base-Base interactions energy: -756.444
where: short stacking energy: -291.046
Base-Backbone interact. energy: 0.632
local terms energy: -301.657892
where:
bonds (distance) C4'-P energy: -73.695
bonds (distance) P-C4' energy: -56.301
flat angles C4'-P-C4' energy: -64.584
flat angles P-C4'-P energy: -40.504
tors. eta vs tors. theta energy: -66.573
Dist. restrs. and SS energy: 11.096 (S_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: 29
Temperature: 1.250000
Total energy: -1037.752620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.752620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.360781 (E_RNA)
where:
Base-Base interactions energy: -757.155
where: short stacking energy: -281.369
Base-Backbone interact. energy: 0.503
local terms energy: -289.709014
where:
bonds (distance) C4'-P energy: -35.348
bonds (distance) P-C4' energy: -60.596
flat angles C4'-P-C4' energy: -70.871
flat angles P-C4'-P energy: -49.081
tors. eta vs tors. theta energy: -73.813
Dist. restrs. and SS energy: 8.608 (S_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: 29
Temperature: 1.300000
Total energy: -963.233910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.233910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.341619 (E_RNA)
where:
Base-Base interactions energy: -695.123
where: short stacking energy: -255.792
Base-Backbone interact. energy: -0.697
local terms energy: -284.520931
where:
bonds (distance) C4'-P energy: -61.238
bonds (distance) P-C4' energy: -63.044
flat angles C4'-P-C4' energy: -51.684
flat angles P-C4'-P energy: -35.747
tors. eta vs tors. theta energy: -72.808
Dist. restrs. and SS energy: 17.108 (S_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: 29
Temperature: 1.350000
Total energy: -950.873170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.873170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.293507 (E_RNA)
where:
Base-Base interactions energy: -718.535
where: short stacking energy: -279.160
Base-Backbone interact. energy: 1.786
local terms energy: -256.544705
where:
bonds (distance) C4'-P energy: -46.221
bonds (distance) P-C4' energy: -51.579
flat angles C4'-P-C4' energy: -57.986
flat angles P-C4'-P energy: -29.437
tors. eta vs tors. theta energy: -71.321
Dist. restrs. and SS energy: 22.420 (S_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: 30
Temperature: 0.900000
Total energy: -1251.314792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.314792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.075305 (E_RNA)
where:
Base-Base interactions energy: -897.693
where: short stacking energy: -359.365
Base-Backbone interact. energy: -0.277
local terms energy: -360.105508
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -61.868
flat angles C4'-P-C4' energy: -75.156
flat angles P-C4'-P energy: -60.257
tors. eta vs tors. theta energy: -98.396
Dist. restrs. and SS energy: 6.761 (S_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: 30
Temperature: 0.950000
Total energy: -1251.175002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.175002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.036067 (E_RNA)
where:
Base-Base interactions energy: -893.122
where: short stacking energy: -368.034
Base-Backbone interact. energy: -0.685
local terms energy: -365.228889
where:
bonds (distance) C4'-P energy: -66.369
bonds (distance) P-C4' energy: -67.543
flat angles C4'-P-C4' energy: -84.706
flat angles P-C4'-P energy: -47.143
tors. eta vs tors. theta energy: -99.468
Dist. restrs. and SS energy: 7.861 (S_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: 30
Temperature: 1.000000
Total energy: -1205.690586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.690586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.173988 (E_RNA)
where:
Base-Base interactions energy: -879.035
where: short stacking energy: -342.434
Base-Backbone interact. energy: 2.337
local terms energy: -336.476060
where:
bonds (distance) C4'-P energy: -61.624
bonds (distance) P-C4' energy: -62.790
flat angles C4'-P-C4' energy: -74.002
flat angles P-C4'-P energy: -50.446
tors. eta vs tors. theta energy: -87.615
Dist. restrs. and SS energy: 7.483 (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: 8
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1185.787856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.787856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.226641 (E_RNA)
where:
Base-Base interactions energy: -862.117
where: short stacking energy: -333.527
Base-Backbone interact. energy: -1.020
local terms energy: -333.089325
where:
bonds (distance) C4'-P energy: -57.793
bonds (distance) P-C4' energy: -73.390
flat angles C4'-P-C4' energy: -58.807
flat angles P-C4'-P energy: -58.667
tors. eta vs tors. theta energy: -84.432
Dist. restrs. and SS energy: 10.439 (S_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: 30
Temperature: 1.100000
Total energy: -1111.351868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.351868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.423136 (E_RNA)
where:
Base-Base interactions energy: -793.578
where: short stacking energy: -315.803
Base-Backbone interact. energy: -0.484
local terms energy: -333.361516
where:
bonds (distance) C4'-P energy: -67.930
bonds (distance) P-C4' energy: -66.536
flat angles C4'-P-C4' energy: -69.773
flat angles P-C4'-P energy: -42.116
tors. eta vs tors. theta energy: -87.007
Dist. restrs. and SS energy: 16.071 (S_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: 30
Temperature: 1.150000
Total energy: -1104.215678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.215678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.964484 (E_RNA)
where:
Base-Base interactions energy: -791.927
where: short stacking energy: -302.222
Base-Backbone interact. energy: 3.422
local terms energy: -323.459285
where:
bonds (distance) C4'-P energy: -64.896
bonds (distance) P-C4' energy: -70.627
flat angles C4'-P-C4' energy: -72.776
flat angles P-C4'-P energy: -37.337
tors. eta vs tors. theta energy: -77.823
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: 7, replica: 3
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -1032.660466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.660466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.186627 (E_RNA)
where:
Base-Base interactions energy: -746.456
where: short stacking energy: -308.872
Base-Backbone interact. energy: -1.398
local terms energy: -297.332541
where:
bonds (distance) C4'-P energy: -62.016
bonds (distance) P-C4' energy: -58.549
flat angles C4'-P-C4' energy: -69.056
flat angles P-C4'-P energy: -31.206
tors. eta vs tors. theta energy: -76.504
Dist. restrs. and SS energy: 12.526 (S_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: 30
Temperature: 1.250000
Total energy: -1029.451210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.451210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.678579 (E_RNA)
where:
Base-Base interactions energy: -740.915
where: short stacking energy: -280.451
Base-Backbone interact. energy: -1.513
local terms energy: -298.250959
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -61.910
flat angles C4'-P-C4' energy: -72.721
flat angles P-C4'-P energy: -37.745
tors. eta vs tors. theta energy: -70.490
Dist. restrs. and SS energy: 11.227 (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: 1
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -967.031041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.031041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.927680 (E_RNA)
where:
Base-Base interactions energy: -715.326
where: short stacking energy: -269.928
Base-Backbone interact. energy: -1.501
local terms energy: -263.101288
where:
bonds (distance) C4'-P energy: -59.413
bonds (distance) P-C4' energy: -53.743
flat angles C4'-P-C4' energy: -61.319
flat angles P-C4'-P energy: -27.535
tors. eta vs tors. theta energy: -61.091
Dist. restrs. and SS energy: 12.897 (S_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: 30
Temperature: 1.350000
Total energy: -937.941668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.473302 (E_RNA)
where:
Base-Base interactions energy: -689.842
where: short stacking energy: -257.315
Base-Backbone interact. energy: 2.518
local terms energy: -278.148652
where:
bonds (distance) C4'-P energy: -55.182
bonds (distance) P-C4' energy: -54.708
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -45.224
tors. eta vs tors. theta energy: -61.902
Dist. restrs. and SS energy: 27.532 (S_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: 31
Temperature: 0.900000
Total energy: -1274.743691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.743691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.134518 (E_RNA)
where:
Base-Base interactions energy: -911.886
where: short stacking energy: -354.955
Base-Backbone interact. energy: -2.097
local terms energy: -367.151661
where:
bonds (distance) C4'-P energy: -71.086
bonds (distance) P-C4' energy: -62.326
flat angles C4'-P-C4' energy: -76.334
flat angles P-C4'-P energy: -62.287
tors. eta vs tors. theta energy: -95.119
Dist. restrs. and SS energy: 6.391 (S_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: 31
Temperature: 0.950000
Total energy: -1236.815087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.815087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.546027 (E_RNA)
where:
Base-Base interactions energy: -889.773
where: short stacking energy: -353.664
Base-Backbone interact. energy: 1.372
local terms energy: -356.145458
where:
bonds (distance) C4'-P energy: -64.158
bonds (distance) P-C4' energy: -65.359
flat angles C4'-P-C4' energy: -79.795
flat angles P-C4'-P energy: -50.306
tors. eta vs tors. theta energy: -96.527
Dist. restrs. and SS energy: 7.731 (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: 6
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1208.143262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.143262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.205341 (E_RNA)
where:
Base-Base interactions energy: -884.447
where: short stacking energy: -343.766
Base-Backbone interact. energy: -0.977
local terms energy: -329.781800
where:
bonds (distance) C4'-P energy: -63.174
bonds (distance) P-C4' energy: -72.577
flat angles C4'-P-C4' energy: -58.622
flat angles P-C4'-P energy: -45.582
tors. eta vs tors. theta energy: -89.827
Dist. restrs. and SS energy: 7.062 (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: 8
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1196.958108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.958108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.703820 (E_RNA)
where:
Base-Base interactions energy: -864.377
where: short stacking energy: -324.623
Base-Backbone interact. energy: -0.990
local terms energy: -338.336457
where:
bonds (distance) C4'-P energy: -67.126
bonds (distance) P-C4' energy: -66.822
flat angles C4'-P-C4' energy: -73.623
flat angles P-C4'-P energy: -48.398
tors. eta vs tors. theta energy: -82.366
Dist. restrs. and SS energy: 6.746 (S_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: 31
Temperature: 1.100000
Total energy: -1131.467866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.467866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.260529 (E_RNA)
where:
Base-Base interactions energy: -815.520
where: short stacking energy: -344.795
Base-Backbone interact. energy: -1.473
local terms energy: -324.267553
where:
bonds (distance) C4'-P energy: -57.486
bonds (distance) P-C4' energy: -67.147
flat angles C4'-P-C4' energy: -73.934
flat angles P-C4'-P energy: -39.826
tors. eta vs tors. theta energy: -85.874
Dist. restrs. and SS energy: 9.793 (S_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: 31
Temperature: 1.150000
Total energy: -1147.537465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.362280 (E_RNA)
where:
Base-Base interactions energy: -836.305
where: short stacking energy: -320.475
Base-Backbone interact. energy: -1.027
local terms energy: -321.029901
where:
bonds (distance) C4'-P energy: -55.409
bonds (distance) P-C4' energy: -80.977
flat angles C4'-P-C4' energy: -64.273
flat angles P-C4'-P energy: -37.556
tors. eta vs tors. theta energy: -82.816
Dist. restrs. and SS energy: 10.825 (S_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: -1067.968227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.968227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.678239 (E_RNA)
where:
Base-Base interactions energy: -780.707
where: short stacking energy: -273.578
Base-Backbone interact. energy: -1.493
local terms energy: -295.478599
where:
bonds (distance) C4'-P energy: -55.954
bonds (distance) P-C4' energy: -68.406
flat angles C4'-P-C4' energy: -67.718
flat angles P-C4'-P energy: -34.537
tors. eta vs tors. theta energy: -68.863
Dist. restrs. and SS energy: 9.710 (S_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: -1005.967607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.967607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.100043 (E_RNA)
where:
Base-Base interactions energy: -733.190
where: short stacking energy: -266.658
Base-Backbone interact. energy: -4.745
local terms energy: -285.165068
where:
bonds (distance) C4'-P energy: -43.943
bonds (distance) P-C4' energy: -68.787
flat angles C4'-P-C4' energy: -64.399
flat angles P-C4'-P energy: -44.449
tors. eta vs tors. theta energy: -63.587
Dist. restrs. and SS energy: 17.132 (S_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: 31
Temperature: 1.300000
Total energy: -998.230619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.230619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.194428 (E_RNA)
where:
Base-Base interactions energy: -732.286
where: short stacking energy: -309.288
Base-Backbone interact. energy: -1.396
local terms energy: -289.512267
where:
bonds (distance) C4'-P energy: -43.861
bonds (distance) P-C4' energy: -62.106
flat angles C4'-P-C4' energy: -65.564
flat angles P-C4'-P energy: -44.294
tors. eta vs tors. theta energy: -73.687
Dist. restrs. and SS energy: 24.964 (S_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: 31
Temperature: 1.350000
Total energy: -961.524473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.524473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.484725 (E_RNA)
where:
Base-Base interactions energy: -712.509
where: short stacking energy: -282.162
Base-Backbone interact. energy: -0.563
local terms energy: -265.412258
where:
bonds (distance) C4'-P energy: -47.706
bonds (distance) P-C4' energy: -41.027
flat angles C4'-P-C4' energy: -73.542
flat angles P-C4'-P energy: -38.886
tors. eta vs tors. theta energy: -64.251
Dist. restrs. and SS energy: 16.960 (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: 2
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1268.542160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.542160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.792161 (E_RNA)
where:
Base-Base interactions energy: -898.567
where: short stacking energy: -361.472
Base-Backbone interact. energy: 0.108
local terms energy: -377.333119
where:
bonds (distance) C4'-P energy: -77.353
bonds (distance) P-C4' energy: -65.066
flat angles C4'-P-C4' energy: -76.532
flat angles P-C4'-P energy: -54.949
tors. eta vs tors. theta energy: -103.434
Dist. restrs. and SS energy: 7.250 (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: 32
Temperature: 0.950000
Total energy: -1237.914007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.428198 (E_RNA)
where:
Base-Base interactions energy: -875.468
where: short stacking energy: -348.609
Base-Backbone interact. energy: -1.024
local terms energy: -370.935747
where:
bonds (distance) C4'-P energy: -60.710
bonds (distance) P-C4' energy: -77.035
flat angles C4'-P-C4' energy: -77.273
flat angles P-C4'-P energy: -55.425
tors. eta vs tors. theta energy: -100.493
Dist. restrs. and SS energy: 9.514 (S_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: 32
Temperature: 1.000000
Total energy: -1228.139590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.139590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.824202 (E_RNA)
where:
Base-Base interactions energy: -863.204
where: short stacking energy: -339.171
Base-Backbone interact. energy: -1.261
local terms energy: -371.359992
where:
bonds (distance) C4'-P energy: -73.093
bonds (distance) P-C4' energy: -69.164
flat angles C4'-P-C4' energy: -90.123
flat angles P-C4'-P energy: -50.506
tors. eta vs tors. theta energy: -88.473
Dist. restrs. and SS energy: 7.685 (S_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: 32
Temperature: 1.050000
Total energy: -1178.532328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.532328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.872111 (E_RNA)
where:
Base-Base interactions energy: -859.243
where: short stacking energy: -333.513
Base-Backbone interact. energy: -1.602
local terms energy: -323.027231
where:
bonds (distance) C4'-P energy: -51.232
bonds (distance) P-C4' energy: -52.233
flat angles C4'-P-C4' energy: -83.941
flat angles P-C4'-P energy: -53.127
tors. eta vs tors. theta energy: -82.494
Dist. restrs. and SS energy: 5.340 (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: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1102.520961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.520961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.141326 (E_RNA)
where:
Base-Base interactions energy: -784.647
where: short stacking energy: -305.777
Base-Backbone interact. energy: -1.357
local terms energy: -329.137189
where:
bonds (distance) C4'-P energy: -67.347
bonds (distance) P-C4' energy: -56.704
flat angles C4'-P-C4' energy: -66.619
flat angles P-C4'-P energy: -50.667
tors. eta vs tors. theta energy: -87.800
Dist. restrs. and SS energy: 12.620 (S_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: 32
Temperature: 1.150000
Total energy: -1111.938938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.938938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.926725 (E_RNA)
where:
Base-Base interactions energy: -810.275
where: short stacking energy: -315.373
Base-Backbone interact. energy: 0.357
local terms energy: -321.008811
where:
bonds (distance) C4'-P energy: -62.171
bonds (distance) P-C4' energy: -57.787
flat angles C4'-P-C4' energy: -70.884
flat angles P-C4'-P energy: -47.617
tors. eta vs tors. theta energy: -82.550
Dist. restrs. and SS energy: 18.988 (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: 3
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -1041.309245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.309245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.872400 (E_RNA)
where:
Base-Base interactions energy: -748.775
where: short stacking energy: -294.241
Base-Backbone interact. energy: -0.272
local terms energy: -306.824971
where:
bonds (distance) C4'-P energy: -68.534
bonds (distance) P-C4' energy: -50.101
flat angles C4'-P-C4' energy: -71.482
flat angles P-C4'-P energy: -42.430
tors. eta vs tors. theta energy: -74.278
Dist. restrs. and SS energy: 14.563 (S_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: 32
Temperature: 1.250000
Total energy: -1026.849101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.849101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.193379 (E_RNA)
where:
Base-Base interactions energy: -734.990
where: short stacking energy: -282.316
Base-Backbone interact. energy: 0.894
local terms energy: -309.097499
where:
bonds (distance) C4'-P energy: -69.337
bonds (distance) P-C4' energy: -57.025
flat angles C4'-P-C4' energy: -68.150
flat angles P-C4'-P energy: -39.274
tors. eta vs tors. theta energy: -75.311
Dist. restrs. and SS energy: 16.344 (S_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: 32
Temperature: 1.300000
Total energy: -975.906997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.906997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.369025 (E_RNA)
where:
Base-Base interactions energy: -725.657
where: short stacking energy: -295.791
Base-Backbone interact. energy: 2.684
local terms energy: -269.396034
where:
bonds (distance) C4'-P energy: -59.818
bonds (distance) P-C4' energy: -48.452
flat angles C4'-P-C4' energy: -59.298
flat angles P-C4'-P energy: -30.134
tors. eta vs tors. theta energy: -71.693
Dist. restrs. and SS energy: 16.462 (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: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -919.973304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.973304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.825974 (E_RNA)
where:
Base-Base interactions energy: -663.805
where: short stacking energy: -251.084
Base-Backbone interact. energy: -1.556
local terms energy: -283.464587
where:
bonds (distance) C4'-P energy: -65.429
bonds (distance) P-C4' energy: -64.711
flat angles C4'-P-C4' energy: -59.783
flat angles P-C4'-P energy: -33.898
tors. eta vs tors. theta energy: -59.644
Dist. restrs. and SS energy: 28.853 (S_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: 33
Temperature: 0.900000
Total energy: -1294.097668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.097668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.268196 (E_RNA)
where:
Base-Base interactions energy: -913.136
where: short stacking energy: -367.423
Base-Backbone interact. energy: -1.372
local terms energy: -388.760168
where:
bonds (distance) C4'-P energy: -76.730
bonds (distance) P-C4' energy: -70.334
flat angles C4'-P-C4' energy: -82.227
flat angles P-C4'-P energy: -56.383
tors. eta vs tors. theta energy: -103.086
Dist. restrs. and SS energy: 9.171 (S_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: -1256.195897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.195897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.234465 (E_RNA)
where:
Base-Base interactions energy: -913.147
where: short stacking energy: -372.875
Base-Backbone interact. energy: 5.826
local terms energy: -359.912933
where:
bonds (distance) C4'-P energy: -64.268
bonds (distance) P-C4' energy: -80.003
flat angles C4'-P-C4' energy: -84.479
flat angles P-C4'-P energy: -37.441
tors. eta vs tors. theta energy: -93.722
Dist. restrs. and SS energy: 11.039 (S_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: 33
Temperature: 1.000000
Total energy: -1204.913785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.913785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.305734 (E_RNA)
where:
Base-Base interactions energy: -865.833
where: short stacking energy: -345.348
Base-Backbone interact. energy: -0.556
local terms energy: -350.916124
where:
bonds (distance) C4'-P energy: -71.878
bonds (distance) P-C4' energy: -72.675
flat angles C4'-P-C4' energy: -71.698
flat angles P-C4'-P energy: -48.478
tors. eta vs tors. theta energy: -86.188
Dist. restrs. and SS energy: 12.392 (S_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: 33
Temperature: 1.050000
Total energy: -1169.438798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.438798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.635664 (E_RNA)
where:
Base-Base interactions energy: -846.456
where: short stacking energy: -318.908
Base-Backbone interact. energy: 0.308
local terms energy: -336.487790
where:
bonds (distance) C4'-P energy: -57.801
bonds (distance) P-C4' energy: -73.011
flat angles C4'-P-C4' energy: -73.268
flat angles P-C4'-P energy: -50.902
tors. eta vs tors. theta energy: -81.505
Dist. restrs. and SS energy: 13.197 (S_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: 33
Temperature: 1.100000
Total energy: -1115.848293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.848293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.339763 (E_RNA)
where:
Base-Base interactions energy: -784.546
where: short stacking energy: -327.858
Base-Backbone interact. energy: -0.290
local terms energy: -340.503835
where:
bonds (distance) C4'-P energy: -57.315
bonds (distance) P-C4' energy: -62.342
flat angles C4'-P-C4' energy: -79.595
flat angles P-C4'-P energy: -49.670
tors. eta vs tors. theta energy: -91.582
Dist. restrs. and SS energy: 9.491 (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: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -1059.870273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.870273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.416018 (E_RNA)
where:
Base-Base interactions energy: -764.103
where: short stacking energy: -296.428
Base-Backbone interact. energy: 1.846
local terms energy: -309.158892
where:
bonds (distance) C4'-P energy: -53.527
bonds (distance) P-C4' energy: -65.997
flat angles C4'-P-C4' energy: -66.450
flat angles P-C4'-P energy: -46.715
tors. eta vs tors. theta energy: -76.468
Dist. restrs. and SS energy: 11.546 (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: 9
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -1106.438844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.438844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.533961 (E_RNA)
where:
Base-Base interactions energy: -805.282
where: short stacking energy: -312.393
Base-Backbone interact. energy: 3.114
local terms energy: -312.366009
where:
bonds (distance) C4'-P energy: -58.310
bonds (distance) P-C4' energy: -59.042
flat angles C4'-P-C4' energy: -68.623
flat angles P-C4'-P energy: -43.634
tors. eta vs tors. theta energy: -82.757
Dist. restrs. and SS energy: 8.095 (S_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: 33
Temperature: 1.250000
Total energy: -1030.170657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.170657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.558701 (E_RNA)
where:
Base-Base interactions energy: -749.989
where: short stacking energy: -298.344
Base-Backbone interact. energy: -0.463
local terms energy: -291.106811
where:
bonds (distance) C4'-P energy: -56.270
bonds (distance) P-C4' energy: -55.077
flat angles C4'-P-C4' energy: -68.212
flat angles P-C4'-P energy: -41.549
tors. eta vs tors. theta energy: -69.999
Dist. restrs. and SS energy: 11.388 (S_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: 33
Temperature: 1.300000
Total energy: -1000.657656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.657656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.061011 (E_RNA)
where:
Base-Base interactions energy: -738.841
where: short stacking energy: -271.163
Base-Backbone interact. energy: -1.986
local terms energy: -278.234353
where:
bonds (distance) C4'-P energy: -69.165
bonds (distance) P-C4' energy: -51.411
flat angles C4'-P-C4' energy: -58.696
flat angles P-C4'-P energy: -40.328
tors. eta vs tors. theta energy: -58.634
Dist. restrs. and SS energy: 18.403 (S_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: 33
Temperature: 1.350000
Total energy: -931.008591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.045785 (E_RNA)
where:
Base-Base interactions energy: -667.237
where: short stacking energy: -249.442
Base-Backbone interact. energy: -1.889
local terms energy: -279.919509
where:
bonds (distance) C4'-P energy: -58.685
bonds (distance) P-C4' energy: -46.901
flat angles C4'-P-C4' energy: -67.468
flat angles P-C4'-P energy: -34.541
tors. eta vs tors. theta energy: -72.324
Dist. restrs. and SS energy: 18.037 (S_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: 34
Temperature: 0.900000
Total energy: -1281.491073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.384317 (E_RNA)
where:
Base-Base interactions energy: -914.352
where: short stacking energy: -359.857
Base-Backbone interact. energy: 0.362
local terms energy: -377.394065
where:
bonds (distance) C4'-P energy: -71.274
bonds (distance) P-C4' energy: -73.161
flat angles C4'-P-C4' energy: -81.349
flat angles P-C4'-P energy: -54.964
tors. eta vs tors. theta energy: -96.646
Dist. restrs. and SS energy: 9.893 (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: 34
Temperature: 0.950000
Total energy: -1263.768058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.768058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.824445 (E_RNA)
where:
Base-Base interactions energy: -911.293
where: short stacking energy: -365.414
Base-Backbone interact. energy: -0.778
local terms energy: -357.753152
where:
bonds (distance) C4'-P energy: -69.913
bonds (distance) P-C4' energy: -67.408
flat angles C4'-P-C4' energy: -77.367
flat angles P-C4'-P energy: -49.999
tors. eta vs tors. theta energy: -93.066
Dist. restrs. and SS energy: 6.056 (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: 34
Temperature: 1.000000
Total energy: -1216.512896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.512896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.089540 (E_RNA)
where:
Base-Base interactions energy: -873.885
where: short stacking energy: -350.364
Base-Backbone interact. energy: -1.228
local terms energy: -353.977015
where:
bonds (distance) C4'-P energy: -69.908
bonds (distance) P-C4' energy: -68.756
flat angles C4'-P-C4' energy: -71.437
flat angles P-C4'-P energy: -50.014
tors. eta vs tors. theta energy: -93.863
Dist. restrs. and SS energy: 12.577 (S_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: 34
Temperature: 1.050000
Total energy: -1154.922926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.922926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.348496 (E_RNA)
where:
Base-Base interactions energy: -824.060
where: short stacking energy: -301.403
Base-Backbone interact. energy: -1.735
local terms energy: -335.553243
where:
bonds (distance) C4'-P energy: -66.808
bonds (distance) P-C4' energy: -65.852
flat angles C4'-P-C4' energy: -75.163
flat angles P-C4'-P energy: -47.659
tors. eta vs tors. theta energy: -80.071
Dist. restrs. and SS energy: 6.426 (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: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1098.805456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.805456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.600998 (E_RNA)
where:
Base-Base interactions energy: -763.139
where: short stacking energy: -326.936
Base-Backbone interact. energy: -0.092
local terms energy: -347.369387
where:
bonds (distance) C4'-P energy: -59.105
bonds (distance) P-C4' energy: -71.418
flat angles C4'-P-C4' energy: -78.070
flat angles P-C4'-P energy: -50.378
tors. eta vs tors. theta energy: -88.398
Dist. restrs. and SS energy: 11.796 (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: 7
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1092.183007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.183007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.577645 (E_RNA)
where:
Base-Base interactions energy: -796.452
where: short stacking energy: -308.461
Base-Backbone interact. energy: -1.396
local terms energy: -305.729042
where:
bonds (distance) C4'-P energy: -54.351
bonds (distance) P-C4' energy: -58.454
flat angles C4'-P-C4' energy: -70.499
flat angles P-C4'-P energy: -44.293
tors. eta vs tors. theta energy: -78.132
Dist. restrs. and SS energy: 11.395 (S_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: 34
Temperature: 1.200000
Total energy: -1092.011607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.011607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.665560 (E_RNA)
where:
Base-Base interactions energy: -784.939
where: short stacking energy: -317.252
Base-Backbone interact. energy: -0.547
local terms energy: -313.179461
where:
bonds (distance) C4'-P energy: -60.567
bonds (distance) P-C4' energy: -68.201
flat angles C4'-P-C4' energy: -69.116
flat angles P-C4'-P energy: -41.533
tors. eta vs tors. theta energy: -73.763
Dist. restrs. and SS energy: 6.654 (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: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -1020.933261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.933261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.725738 (E_RNA)
where:
Base-Base interactions energy: -731.025
where: short stacking energy: -272.972
Base-Backbone interact. energy: -0.469
local terms energy: -298.231213
where:
bonds (distance) C4'-P energy: -59.015
bonds (distance) P-C4' energy: -58.040
flat angles C4'-P-C4' energy: -61.023
flat angles P-C4'-P energy: -49.019
tors. eta vs tors. theta energy: -71.135
Dist. restrs. and SS energy: 8.792 (S_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: 34
Temperature: 1.300000
Total energy: -949.035432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.035432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.001899 (E_RNA)
where:
Base-Base interactions energy: -695.989
where: short stacking energy: -272.947
Base-Backbone interact. energy: -0.919
local terms energy: -264.094279
where:
bonds (distance) C4'-P energy: -48.445
bonds (distance) P-C4' energy: -53.252
flat angles C4'-P-C4' energy: -64.652
flat angles P-C4'-P energy: -38.840
tors. eta vs tors. theta energy: -58.905
Dist. restrs. and SS energy: 11.966 (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: 4
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -946.921652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.921652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.060231 (E_RNA)
where:
Base-Base interactions energy: -697.766
where: short stacking energy: -261.565
Base-Backbone interact. energy: 0.448
local terms energy: -266.742025
where:
bonds (distance) C4'-P energy: -52.494
bonds (distance) P-C4' energy: -70.700
flat angles C4'-P-C4' energy: -48.602
flat angles P-C4'-P energy: -32.634
tors. eta vs tors. theta energy: -62.312
Dist. restrs. and SS energy: 17.139 (S_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: 35
Temperature: 0.900000
Total energy: -1278.176717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.244728 (E_RNA)
where:
Base-Base interactions energy: -912.918
where: short stacking energy: -355.139
Base-Backbone interact. energy: -2.197
local terms energy: -372.130533
where:
bonds (distance) C4'-P energy: -64.101
bonds (distance) P-C4' energy: -71.213
flat angles C4'-P-C4' energy: -80.948
flat angles P-C4'-P energy: -50.392
tors. eta vs tors. theta energy: -105.477
Dist. restrs. and SS energy: 9.068 (S_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: 35
Temperature: 0.950000
Total energy: -1280.506052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.506052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.717492 (E_RNA)
where:
Base-Base interactions energy: -929.167
where: short stacking energy: -355.265
Base-Backbone interact. energy: 1.254
local terms energy: -357.804424
where:
bonds (distance) C4'-P energy: -66.386
bonds (distance) P-C4' energy: -68.307
flat angles C4'-P-C4' energy: -78.135
flat angles P-C4'-P energy: -50.589
tors. eta vs tors. theta energy: -94.388
Dist. restrs. and SS energy: 5.211 (S_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: 35
Temperature: 1.000000
Total energy: -1226.147114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.147114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.551139 (E_RNA)
where:
Base-Base interactions energy: -884.257
where: short stacking energy: -352.684
Base-Backbone interact. energy: -0.852
local terms energy: -347.441552
where:
bonds (distance) C4'-P energy: -58.269
bonds (distance) P-C4' energy: -65.080
flat angles C4'-P-C4' energy: -78.969
flat angles P-C4'-P energy: -50.623
tors. eta vs tors. theta energy: -94.501
Dist. restrs. and SS energy: 6.404 (S_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: 35
Temperature: 1.050000
Total energy: -1152.379405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.379405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.638109 (E_RNA)
where:
Base-Base interactions energy: -852.096
where: short stacking energy: -328.814
Base-Backbone interact. energy: -2.274
local terms energy: -309.267535
where:
bonds (distance) C4'-P energy: -56.221
bonds (distance) P-C4' energy: -49.434
flat angles C4'-P-C4' energy: -80.559
flat angles P-C4'-P energy: -40.768
tors. eta vs tors. theta energy: -82.284
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: 5, replica: 8
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1132.982587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.332706 (E_RNA)
where:
Base-Base interactions energy: -807.561
where: short stacking energy: -312.898
Base-Backbone interact. energy: -1.510
local terms energy: -339.261823
where:
bonds (distance) C4'-P energy: -62.578
bonds (distance) P-C4' energy: -72.120
flat angles C4'-P-C4' energy: -73.085
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -85.891
Dist. restrs. and SS energy: 15.350 (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: 7
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1087.281329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.281329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.133226 (E_RNA)
where:
Base-Base interactions energy: -773.583
where: short stacking energy: -299.132
Base-Backbone interact. energy: -1.132
local terms energy: -327.417895
where:
bonds (distance) C4'-P energy: -62.361
bonds (distance) P-C4' energy: -69.480
flat angles C4'-P-C4' energy: -67.093
flat angles P-C4'-P energy: -48.303
tors. eta vs tors. theta energy: -80.180
Dist. restrs. and SS energy: 14.852 (S_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: 35
Temperature: 1.200000
Total energy: -1092.585683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.585683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.042257 (E_RNA)
where:
Base-Base interactions energy: -767.838
where: short stacking energy: -307.854
Base-Backbone interact. energy: -1.571
local terms energy: -336.633135
where:
bonds (distance) C4'-P energy: -75.611
bonds (distance) P-C4' energy: -66.075
flat angles C4'-P-C4' energy: -66.869
flat angles P-C4'-P energy: -42.910
tors. eta vs tors. theta energy: -85.168
Dist. restrs. and SS energy: 13.457 (S_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: 35
Temperature: 1.250000
Total energy: -1028.252669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.252669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.024942 (E_RNA)
where:
Base-Base interactions energy: -724.281
where: short stacking energy: -286.537
Base-Backbone interact. energy: -1.175
local terms energy: -317.569366
where:
bonds (distance) C4'-P energy: -62.296
bonds (distance) P-C4' energy: -70.901
flat angles C4'-P-C4' energy: -69.775
flat angles P-C4'-P energy: -36.036
tors. eta vs tors. theta energy: -78.561
Dist. restrs. and SS energy: 14.772 (S_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: 35
Temperature: 1.300000
Total energy: -1006.448330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.448330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.068150 (E_RNA)
where:
Base-Base interactions energy: -713.883
where: short stacking energy: -277.020
Base-Backbone interact. energy: -1.862
local terms energy: -298.322700
where:
bonds (distance) C4'-P energy: -60.135
bonds (distance) P-C4' energy: -64.461
flat angles C4'-P-C4' energy: -62.023
flat angles P-C4'-P energy: -45.118
tors. eta vs tors. theta energy: -66.585
Dist. restrs. and SS energy: 7.620 (S_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: 35
Temperature: 1.350000
Total energy: -900.570178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.570178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.351108 (E_RNA)
where:
Base-Base interactions energy: -673.099
where: short stacking energy: -257.100
Base-Backbone interact. energy: 3.849
local terms energy: -243.101095
where:
bonds (distance) C4'-P energy: -52.652
bonds (distance) P-C4' energy: -41.661
flat angles C4'-P-C4' energy: -63.876
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -59.212
Dist. restrs. and SS energy: 11.781 (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: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1301.430180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.430180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.645601 (E_RNA)
where:
Base-Base interactions energy: -936.341
where: short stacking energy: -367.785
Base-Backbone interact. energy: -1.132
local terms energy: -367.172071
where:
bonds (distance) C4'-P energy: -74.224
bonds (distance) P-C4' energy: -66.782
flat angles C4'-P-C4' energy: -76.838
flat angles P-C4'-P energy: -50.767
tors. eta vs tors. theta energy: -98.562
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: 2, replica: 2
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1250.423706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.423706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.327311 (E_RNA)
where:
Base-Base interactions energy: -887.279
where: short stacking energy: -341.702
Base-Backbone interact. energy: -2.221
local terms energy: -371.827236
where:
bonds (distance) C4'-P energy: -77.659
bonds (distance) P-C4' energy: -78.937
flat angles C4'-P-C4' energy: -71.184
flat angles P-C4'-P energy: -51.157
tors. eta vs tors. theta energy: -92.890
Dist. restrs. and SS energy: 10.904 (S_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: 36
Temperature: 1.000000
Total energy: -1168.412113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.412113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.924671 (E_RNA)
where:
Base-Base interactions energy: -840.750
where: short stacking energy: -331.758
Base-Backbone interact. energy: -1.825
local terms energy: -335.349681
where:
bonds (distance) C4'-P energy: -76.434
bonds (distance) P-C4' energy: -58.330
flat angles C4'-P-C4' energy: -71.462
flat angles P-C4'-P energy: -47.565
tors. eta vs tors. theta energy: -81.559
Dist. restrs. and SS energy: 9.513 (S_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: 36
Temperature: 1.050000
Total energy: -1217.554376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.554376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.030352 (E_RNA)
where:
Base-Base interactions energy: -866.203
where: short stacking energy: -354.406
Base-Backbone interact. energy: -1.358
local terms energy: -361.469125
where:
bonds (distance) C4'-P energy: -65.589
bonds (distance) P-C4' energy: -64.549
flat angles C4'-P-C4' energy: -80.945
flat angles P-C4'-P energy: -52.009
tors. eta vs tors. theta energy: -98.377
Dist. restrs. and SS energy: 11.476 (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: 8
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1148.030137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.030137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.099340 (E_RNA)
where:
Base-Base interactions energy: -820.929
where: short stacking energy: -307.762
Base-Backbone interact. energy: -0.627
local terms energy: -332.543933
where:
bonds (distance) C4'-P energy: -71.838
bonds (distance) P-C4' energy: -70.788
flat angles C4'-P-C4' energy: -71.231
flat angles P-C4'-P energy: -40.125
tors. eta vs tors. theta energy: -78.563
Dist. restrs. and SS energy: 6.069 (S_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: 36
Temperature: 1.150000
Total energy: -1102.199730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.199730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.640553 (E_RNA)
where:
Base-Base interactions energy: -782.419
where: short stacking energy: -306.924
Base-Backbone interact. energy: -3.260
local terms energy: -326.961853
where:
bonds (distance) C4'-P energy: -57.382
bonds (distance) P-C4' energy: -58.260
flat angles C4'-P-C4' energy: -80.883
flat angles P-C4'-P energy: -47.516
tors. eta vs tors. theta energy: -82.920
Dist. restrs. and SS energy: 10.441 (S_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: 36
Temperature: 1.200000
Total energy: -1082.358438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.358438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.209550 (E_RNA)
where:
Base-Base interactions energy: -789.918
where: short stacking energy: -322.639
Base-Backbone interact. energy: -1.850
local terms energy: -301.441724
where:
bonds (distance) C4'-P energy: -46.626
bonds (distance) P-C4' energy: -69.228
flat angles C4'-P-C4' energy: -58.114
flat angles P-C4'-P energy: -45.613
tors. eta vs tors. theta energy: -81.860
Dist. restrs. and SS energy: 10.851 (S_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: 36
Temperature: 1.250000
Total energy: -1030.941806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.941806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.231348 (E_RNA)
where:
Base-Base interactions energy: -760.257
where: short stacking energy: -310.622
Base-Backbone interact. energy: 1.091
local terms energy: -285.066000
where:
bonds (distance) C4'-P energy: -50.739
bonds (distance) P-C4' energy: -51.080
flat angles C4'-P-C4' energy: -64.688
flat angles P-C4'-P energy: -39.502
tors. eta vs tors. theta energy: -79.057
Dist. restrs. and SS energy: 13.290 (S_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: 36
Temperature: 1.300000
Total energy: -1021.600013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.600013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.985722 (E_RNA)
where:
Base-Base interactions energy: -760.089
where: short stacking energy: -295.286
Base-Backbone interact. energy: 4.279
local terms energy: -277.175681
where:
bonds (distance) C4'-P energy: -49.148
bonds (distance) P-C4' energy: -63.737
flat angles C4'-P-C4' energy: -62.171
flat angles P-C4'-P energy: -28.403
tors. eta vs tors. theta energy: -73.717
Dist. restrs. and SS energy: 11.386 (S_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: -906.288811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.288811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.770755 (E_RNA)
where:
Base-Base interactions energy: -643.262
where: short stacking energy: -240.874
Base-Backbone interact. energy: -0.651
local terms energy: -278.857881
where:
bonds (distance) C4'-P energy: -54.117
bonds (distance) P-C4' energy: -65.524
flat angles C4'-P-C4' energy: -57.114
flat angles P-C4'-P energy: -45.738
tors. eta vs tors. theta energy: -56.365
Dist. restrs. and SS energy: 16.482 (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: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1307.897592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.897592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.076655 (E_RNA)
where:
Base-Base interactions energy: -940.482
where: short stacking energy: -385.670
Base-Backbone interact. energy: -1.637
local terms energy: -369.957646
where:
bonds (distance) C4'-P energy: -71.822
bonds (distance) P-C4' energy: -73.713
flat angles C4'-P-C4' energy: -78.595
flat angles P-C4'-P energy: -52.206
tors. eta vs tors. theta energy: -93.622
Dist. restrs. and SS energy: 4.179 (S_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: 37
Temperature: 0.950000
Total energy: -1210.558074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.558074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.916986 (E_RNA)
where:
Base-Base interactions energy: -855.290
where: short stacking energy: -342.508
Base-Backbone interact. energy: -3.294
local terms energy: -359.332660
where:
bonds (distance) C4'-P energy: -74.762
bonds (distance) P-C4' energy: -72.416
flat angles C4'-P-C4' energy: -75.413
flat angles P-C4'-P energy: -44.934
tors. eta vs tors. theta energy: -91.808
Dist. restrs. and SS energy: 7.359 (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: 2
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1210.665883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.665883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.718631 (E_RNA)
where:
Base-Base interactions energy: -861.504
where: short stacking energy: -337.463
Base-Backbone interact. energy: 1.005
local terms energy: -359.219294
where:
bonds (distance) C4'-P energy: -74.804
bonds (distance) P-C4' energy: -68.015
flat angles C4'-P-C4' energy: -79.997
flat angles P-C4'-P energy: -44.076
tors. eta vs tors. theta energy: -92.327
Dist. restrs. and SS energy: 9.053 (S_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: 37
Temperature: 1.050000
Total energy: -1200.856043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.856043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.033609 (E_RNA)
where:
Base-Base interactions energy: -872.317
where: short stacking energy: -349.754
Base-Backbone interact. energy: -0.993
local terms energy: -335.723086
where:
bonds (distance) C4'-P energy: -57.838
bonds (distance) P-C4' energy: -56.746
flat angles C4'-P-C4' energy: -70.102
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -103.040
Dist. restrs. and SS energy: 8.178 (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: 8
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1134.495263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.495263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.196426 (E_RNA)
where:
Base-Base interactions energy: -828.287
where: short stacking energy: -306.519
Base-Backbone interact. energy: 0.400
local terms energy: -315.310069
where:
bonds (distance) C4'-P energy: -64.012
bonds (distance) P-C4' energy: -66.513
flat angles C4'-P-C4' energy: -66.544
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -71.566
Dist. restrs. and SS energy: 8.701 (S_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: 37
Temperature: 1.150000
Total energy: -1127.867745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.867745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.245642 (E_RNA)
where:
Base-Base interactions energy: -808.458
where: short stacking energy: -335.024
Base-Backbone interact. energy: 3.033
local terms energy: -334.820083
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -69.323
flat angles C4'-P-C4' energy: -77.269
flat angles P-C4'-P energy: -37.661
tors. eta vs tors. theta energy: -86.997
Dist. restrs. and SS energy: 12.378 (S_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: 37
Temperature: 1.200000
Total energy: -1081.366961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.366961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.947375 (E_RNA)
where:
Base-Base interactions energy: -762.443
where: short stacking energy: -305.268
Base-Backbone interact. energy: -1.249
local terms energy: -328.255236
where:
bonds (distance) C4'-P energy: -52.169
bonds (distance) P-C4' energy: -64.230
flat angles C4'-P-C4' energy: -73.029
flat angles P-C4'-P energy: -54.922
tors. eta vs tors. theta energy: -83.906
Dist. restrs. and SS energy: 10.580 (S_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: 37
Temperature: 1.250000
Total energy: -1056.619937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.619937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.309386 (E_RNA)
where:
Base-Base interactions energy: -756.138
where: short stacking energy: -292.785
Base-Backbone interact. energy: -0.437
local terms energy: -313.734797
where:
bonds (distance) C4'-P energy: -47.162
bonds (distance) P-C4' energy: -62.377
flat angles C4'-P-C4' energy: -62.409
flat angles P-C4'-P energy: -53.771
tors. eta vs tors. theta energy: -88.016
Dist. restrs. and SS energy: 13.689 (S_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: 37
Temperature: 1.300000
Total energy: -1069.578545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.578545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.885003 (E_RNA)
where:
Base-Base interactions energy: -767.863
where: short stacking energy: -299.559
Base-Backbone interact. energy: -1.265
local terms energy: -305.756453
where:
bonds (distance) C4'-P energy: -58.856
bonds (distance) P-C4' energy: -64.876
flat angles C4'-P-C4' energy: -70.391
flat angles P-C4'-P energy: -34.074
tors. eta vs tors. theta energy: -77.560
Dist. restrs. and SS energy: 5.306 (S_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: -891.464272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.464272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.874681 (E_RNA)
where:
Base-Base interactions energy: -633.830
where: short stacking energy: -240.685
Base-Backbone interact. energy: -2.334
local terms energy: -271.711319
where:
bonds (distance) C4'-P energy: -66.024
bonds (distance) P-C4' energy: -46.198
flat angles C4'-P-C4' energy: -65.284
flat angles P-C4'-P energy: -32.576
tors. eta vs tors. theta energy: -61.630
Dist. restrs. and SS energy: 16.410 (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: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1297.076535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.076535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.135313 (E_RNA)
where:
Base-Base interactions energy: -929.781
where: short stacking energy: -369.885
Base-Backbone interact. energy: 0.114
local terms energy: -373.468551
where:
bonds (distance) C4'-P energy: -67.713
bonds (distance) P-C4' energy: -78.516
flat angles C4'-P-C4' energy: -89.010
flat angles P-C4'-P energy: -41.548
tors. eta vs tors. theta energy: -96.682
Dist. restrs. and SS energy: 6.059 (S_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: 38
Temperature: 0.950000
Total energy: -1208.502073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.502073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.152072 (E_RNA)
where:
Base-Base interactions energy: -865.896
where: short stacking energy: -350.662
Base-Backbone interact. energy: -0.774
local terms energy: -351.482418
where:
bonds (distance) C4'-P energy: -55.622
bonds (distance) P-C4' energy: -70.330
flat angles C4'-P-C4' energy: -77.907
flat angles P-C4'-P energy: -53.730
tors. eta vs tors. theta energy: -93.894
Dist. restrs. and SS energy: 9.650 (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: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1221.892492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.082374 (E_RNA)
where:
Base-Base interactions energy: -857.565
where: short stacking energy: -344.122
Base-Backbone interact. energy: -2.014
local terms energy: -370.503578
where:
bonds (distance) C4'-P energy: -61.469
bonds (distance) P-C4' energy: -74.581
flat angles C4'-P-C4' energy: -77.211
flat angles P-C4'-P energy: -60.822
tors. eta vs tors. theta energy: -96.421
Dist. restrs. and SS energy: 8.190 (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: 5
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1200.272524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.272524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.314164 (E_RNA)
where:
Base-Base interactions energy: -847.961
where: short stacking energy: -349.958
Base-Backbone interact. energy: -0.610
local terms energy: -360.743738
where:
bonds (distance) C4'-P energy: -63.932
bonds (distance) P-C4' energy: -70.874
flat angles C4'-P-C4' energy: -76.012
flat angles P-C4'-P energy: -42.220
tors. eta vs tors. theta energy: -107.706
Dist. restrs. and SS energy: 9.042 (S_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: 38
Temperature: 1.100000
Total energy: -1153.485360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.485360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.551531 (E_RNA)
where:
Base-Base interactions energy: -840.099
where: short stacking energy: -326.455
Base-Backbone interact. energy: 0.494
local terms energy: -319.946383
where:
bonds (distance) C4'-P energy: -62.014
bonds (distance) P-C4' energy: -64.342
flat angles C4'-P-C4' energy: -70.002
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -84.421
Dist. restrs. and SS energy: 6.066 (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: 8
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1138.351670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.351670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.669830 (E_RNA)
where:
Base-Base interactions energy: -840.708
where: short stacking energy: -321.170
Base-Backbone interact. energy: -2.075
local terms energy: -303.886254
where:
bonds (distance) C4'-P energy: -59.085
bonds (distance) P-C4' energy: -62.384
flat angles C4'-P-C4' energy: -64.491
flat angles P-C4'-P energy: -42.734
tors. eta vs tors. theta energy: -75.192
Dist. restrs. and SS energy: 8.318 (S_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: 38
Temperature: 1.200000
Total energy: -1079.575930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.575930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.594549 (E_RNA)
where:
Base-Base interactions energy: -775.189
where: short stacking energy: -309.595
Base-Backbone interact. energy: -1.264
local terms energy: -321.141667
where:
bonds (distance) C4'-P energy: -55.908
bonds (distance) P-C4' energy: -70.611
flat angles C4'-P-C4' energy: -63.952
flat angles P-C4'-P energy: -44.747
tors. eta vs tors. theta energy: -85.923
Dist. restrs. and SS energy: 18.019 (S_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: 38
Temperature: 1.250000
Total energy: -999.888536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.888536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.471675 (E_RNA)
where:
Base-Base interactions energy: -731.897
where: short stacking energy: -279.256
Base-Backbone interact. energy: -1.557
local terms energy: -278.017093
where:
bonds (distance) C4'-P energy: -58.861
bonds (distance) P-C4' energy: -55.582
flat angles C4'-P-C4' energy: -68.531
flat angles P-C4'-P energy: -33.096
tors. eta vs tors. theta energy: -61.948
Dist. restrs. and SS energy: 11.583 (S_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: 38
Temperature: 1.300000
Total energy: -1020.483900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.483900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.419271 (E_RNA)
where:
Base-Base interactions energy: -751.903
where: short stacking energy: -273.753
Base-Backbone interact. energy: 3.253
local terms energy: -281.769207
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -53.774
flat angles C4'-P-C4' energy: -65.194
flat angles P-C4'-P energy: -36.752
tors. eta vs tors. theta energy: -62.874
Dist. restrs. and SS energy: 9.935 (S_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: 38
Temperature: 1.350000
Total energy: -841.261964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.261964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.965037 (E_RNA)
where:
Base-Base interactions energy: -593.223
where: short stacking energy: -224.920
Base-Backbone interact. energy: 2.948
local terms energy: -268.690171
where:
bonds (distance) C4'-P energy: -55.727
bonds (distance) P-C4' energy: -59.164
flat angles C4'-P-C4' energy: -53.202
flat angles P-C4'-P energy: -29.393
tors. eta vs tors. theta energy: -71.205
Dist. restrs. and SS energy: 17.703 (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: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1297.367919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.367919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.720479 (E_RNA)
where:
Base-Base interactions energy: -931.831
where: short stacking energy: -364.411
Base-Backbone interact. energy: -2.285
local terms energy: -369.604673
where:
bonds (distance) C4'-P energy: -72.551
bonds (distance) P-C4' energy: -74.928
flat angles C4'-P-C4' energy: -78.823
flat angles P-C4'-P energy: -49.498
tors. eta vs tors. theta energy: -93.805
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: 2, replica: 3
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1209.430240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.430240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.102743 (E_RNA)
where:
Base-Base interactions energy: -865.514
where: short stacking energy: -347.124
Base-Backbone interact. energy: -1.400
local terms energy: -351.188833
where:
bonds (distance) C4'-P energy: -55.947
bonds (distance) P-C4' energy: -80.481
flat angles C4'-P-C4' energy: -73.251
flat angles P-C4'-P energy: -54.888
tors. eta vs tors. theta energy: -86.621
Dist. restrs. and SS energy: 8.673 (S_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: 39
Temperature: 1.000000
Total energy: -1215.648580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.648580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.032310 (E_RNA)
where:
Base-Base interactions energy: -869.846
where: short stacking energy: -355.560
Base-Backbone interact. energy: 2.043
local terms energy: -358.228967
where:
bonds (distance) C4'-P energy: -66.198
bonds (distance) P-C4' energy: -79.175
flat angles C4'-P-C4' energy: -71.378
flat angles P-C4'-P energy: -52.066
tors. eta vs tors. theta energy: -89.412
Dist. restrs. and SS energy: 10.384 (S_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: 39
Temperature: 1.050000
Total energy: -1198.798062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.798062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.877297 (E_RNA)
where:
Base-Base interactions energy: -879.877
where: short stacking energy: -346.182
Base-Backbone interact. energy: 1.341
local terms energy: -324.341498
where:
bonds (distance) C4'-P energy: -64.884
bonds (distance) P-C4' energy: -64.808
flat angles C4'-P-C4' energy: -63.492
flat angles P-C4'-P energy: -44.058
tors. eta vs tors. theta energy: -87.100
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: 5, replica: 5
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1176.469284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.469284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.904176 (E_RNA)
where:
Base-Base interactions energy: -839.681
where: short stacking energy: -343.741
Base-Backbone interact. energy: 0.070
local terms energy: -341.293033
where:
bonds (distance) C4'-P energy: -63.239
bonds (distance) P-C4' energy: -60.306
flat angles C4'-P-C4' energy: -70.435
flat angles P-C4'-P energy: -53.228
tors. eta vs tors. theta energy: -94.085
Dist. restrs. and SS energy: 4.435 (S_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: 39
Temperature: 1.150000
Total energy: -1131.736956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.736956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.496266 (E_RNA)
where:
Base-Base interactions energy: -799.069
where: short stacking energy: -319.457
Base-Backbone interact. energy: 0.612
local terms energy: -341.039742
where:
bonds (distance) C4'-P energy: -75.438
bonds (distance) P-C4' energy: -74.265
flat angles C4'-P-C4' energy: -71.435
flat angles P-C4'-P energy: -40.236
tors. eta vs tors. theta energy: -79.665
Dist. restrs. and SS energy: 7.759 (S_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: 39
Temperature: 1.200000
Total energy: -1069.623224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.623224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.533691 (E_RNA)
where:
Base-Base interactions energy: -778.707
where: short stacking energy: -305.388
Base-Backbone interact. energy: -2.115
local terms energy: -300.712047
where:
bonds (distance) C4'-P energy: -42.980
bonds (distance) P-C4' energy: -62.999
flat angles C4'-P-C4' energy: -67.412
flat angles P-C4'-P energy: -49.915
tors. eta vs tors. theta energy: -77.406
Dist. restrs. and SS energy: 11.910 (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: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -1063.606180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.606180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.343320 (E_RNA)
where:
Base-Base interactions energy: -761.037
where: short stacking energy: -301.459
Base-Backbone interact. energy: -1.345
local terms energy: -312.960935
where:
bonds (distance) C4'-P energy: -58.375
bonds (distance) P-C4' energy: -69.795
flat angles C4'-P-C4' energy: -65.657
flat angles P-C4'-P energy: -45.408
tors. eta vs tors. theta energy: -73.725
Dist. restrs. and SS energy: 11.737 (S_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: 39
Temperature: 1.300000
Total energy: -973.540805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.540805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.188454 (E_RNA)
where:
Base-Base interactions energy: -706.535
where: short stacking energy: -265.589
Base-Backbone interact. energy: -0.331
local terms energy: -282.321759
where:
bonds (distance) C4'-P energy: -49.206
bonds (distance) P-C4' energy: -57.279
flat angles C4'-P-C4' energy: -60.559
flat angles P-C4'-P energy: -46.382
tors. eta vs tors. theta energy: -68.896
Dist. restrs. and SS energy: 15.648 (S_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: 39
Temperature: 1.350000
Total energy: -884.313256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.313256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.805698 (E_RNA)
where:
Base-Base interactions energy: -594.875
where: short stacking energy: -228.526
Base-Backbone interact. energy: 0.824
local terms energy: -315.754545
where:
bonds (distance) C4'-P energy: -70.871
bonds (distance) P-C4' energy: -60.512
flat angles C4'-P-C4' energy: -75.077
flat angles P-C4'-P energy: -43.378
tors. eta vs tors. theta energy: -65.916
Dist. restrs. and SS energy: 25.492 (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: 6
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1316.495023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.495023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.563024 (E_RNA)
where:
Base-Base interactions energy: -948.858
where: short stacking energy: -382.606
Base-Backbone interact. energy: -2.252
local terms energy: -369.453429
where:
bonds (distance) C4'-P energy: -70.445
bonds (distance) P-C4' energy: -66.976
flat angles C4'-P-C4' energy: -81.255
flat angles P-C4'-P energy: -54.032
tors. eta vs tors. theta energy: -96.746
Dist. restrs. and SS energy: 4.068 (S_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: 40
Temperature: 0.950000
Total energy: -1191.691660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.691660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.145539 (E_RNA)
where:
Base-Base interactions energy: -852.640
where: short stacking energy: -323.552
Base-Backbone interact. energy: -1.705
local terms energy: -346.800795
where:
bonds (distance) C4'-P energy: -63.386
bonds (distance) P-C4' energy: -67.022
flat angles C4'-P-C4' energy: -77.449
flat angles P-C4'-P energy: -50.662
tors. eta vs tors. theta energy: -88.282
Dist. restrs. and SS energy: 9.454 (S_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: 40
Temperature: 1.000000
Total energy: -1199.678414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.678414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.392813 (E_RNA)
where:
Base-Base interactions energy: -843.994
where: short stacking energy: -349.381
Base-Backbone interact. energy: -2.854
local terms energy: -362.544496
where:
bonds (distance) C4'-P energy: -64.033
bonds (distance) P-C4' energy: -72.997
flat angles C4'-P-C4' energy: -75.929
flat angles P-C4'-P energy: -50.446
tors. eta vs tors. theta energy: -99.139
Dist. restrs. and SS energy: 9.714 (S_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: 40
Temperature: 1.050000
Total energy: -1186.344270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.344270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.101086 (E_RNA)
where:
Base-Base interactions energy: -847.522
where: short stacking energy: -339.537
Base-Backbone interact. energy: 1.400
local terms energy: -345.978522
where:
bonds (distance) C4'-P energy: -61.719
bonds (distance) P-C4' energy: -64.915
flat angles C4'-P-C4' energy: -74.875
flat angles P-C4'-P energy: -55.140
tors. eta vs tors. theta energy: -89.329
Dist. restrs. and SS energy: 5.757 (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: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1163.945485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.740763 (E_RNA)
where:
Base-Base interactions energy: -835.488
where: short stacking energy: -311.289
Base-Backbone interact. energy: -2.880
local terms energy: -331.373225
where:
bonds (distance) C4'-P energy: -66.996
bonds (distance) P-C4' energy: -66.845
flat angles C4'-P-C4' energy: -74.785
flat angles P-C4'-P energy: -48.133
tors. eta vs tors. theta energy: -74.615
Dist. restrs. and SS energy: 5.795 (S_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: 40
Temperature: 1.150000
Total energy: -1136.618962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.149297 (E_RNA)
where:
Base-Base interactions energy: -796.151
where: short stacking energy: -311.184
Base-Backbone interact. energy: -0.976
local terms energy: -346.021417
where:
bonds (distance) C4'-P energy: -65.057
bonds (distance) P-C4' energy: -58.404
flat angles C4'-P-C4' energy: -79.976
flat angles P-C4'-P energy: -47.187
tors. eta vs tors. theta energy: -95.397
Dist. restrs. and SS energy: 6.530 (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: 1
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -1083.548748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.548748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.997049 (E_RNA)
where:
Base-Base interactions energy: -787.030
where: short stacking energy: -303.751
Base-Backbone interact. energy: -0.328
local terms energy: -302.638457
where:
bonds (distance) C4'-P energy: -43.298
bonds (distance) P-C4' energy: -66.640
flat angles C4'-P-C4' energy: -70.468
flat angles P-C4'-P energy: -43.603
tors. eta vs tors. theta energy: -78.629
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: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -1053.774217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.774217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.742825 (E_RNA)
where:
Base-Base interactions energy: -772.926
where: short stacking energy: -307.931
Base-Backbone interact. energy: 1.284
local terms energy: -295.100427
where:
bonds (distance) C4'-P energy: -57.452
bonds (distance) P-C4' energy: -62.609
flat angles C4'-P-C4' energy: -69.172
flat angles P-C4'-P energy: -38.991
tors. eta vs tors. theta energy: -66.877
Dist. restrs. and SS energy: 12.969 (S_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: 40
Temperature: 1.300000
Total energy: -967.415065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.415065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.507186 (E_RNA)
where:
Base-Base interactions energy: -659.244
where: short stacking energy: -251.244
Base-Backbone interact. energy: -3.856
local terms energy: -322.406821
where:
bonds (distance) C4'-P energy: -71.308
bonds (distance) P-C4' energy: -60.734
flat angles C4'-P-C4' energy: -71.577
flat angles P-C4'-P energy: -49.511
tors. eta vs tors. theta energy: -69.277
Dist. restrs. and SS energy: 18.092 (S_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: 40
Temperature: 1.350000
Total energy: -903.873565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.873565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.226506 (E_RNA)
where:
Base-Base interactions energy: -639.411
where: short stacking energy: -252.245
Base-Backbone interact. energy: -0.540
local terms energy: -289.275896
where:
bonds (distance) C4'-P energy: -60.537
bonds (distance) P-C4' energy: -54.931
flat angles C4'-P-C4' energy: -63.590
flat angles P-C4'-P energy: -37.677
tors. eta vs tors. theta energy: -72.540
Dist. restrs. and SS energy: 25.353 (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: 41
Temperature: 0.900000
Total energy: -1313.665099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.665099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.812037 (E_RNA)
where:
Base-Base interactions energy: -936.237
where: short stacking energy: -370.500
Base-Backbone interact. energy: -0.604
local terms energy: -379.970771
where:
bonds (distance) C4'-P energy: -73.123
bonds (distance) P-C4' energy: -72.777
flat angles C4'-P-C4' energy: -82.914
flat angles P-C4'-P energy: -54.592
tors. eta vs tors. theta energy: -96.565
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: 2, replica: 2
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1236.530685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.530685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.082417 (E_RNA)
where:
Base-Base interactions energy: -890.890
where: short stacking energy: -356.484
Base-Backbone interact. energy: -1.012
local terms energy: -352.180208
where:
bonds (distance) C4'-P energy: -71.282
bonds (distance) P-C4' energy: -63.202
flat angles C4'-P-C4' energy: -78.606
flat angles P-C4'-P energy: -48.402
tors. eta vs tors. theta energy: -90.687
Dist. restrs. and SS energy: 7.552 (S_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: 41
Temperature: 1.000000
Total energy: -1187.644993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.644993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.985888 (E_RNA)
where:
Base-Base interactions energy: -851.687
where: short stacking energy: -342.786
Base-Backbone interact. energy: 1.065
local terms energy: -350.363361
where:
bonds (distance) C4'-P energy: -68.311
bonds (distance) P-C4' energy: -66.317
flat angles C4'-P-C4' energy: -78.139
flat angles P-C4'-P energy: -46.567
tors. eta vs tors. theta energy: -91.029
Dist. restrs. and SS energy: 13.341 (S_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: 41
Temperature: 1.050000
Total energy: -1171.503886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.503886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.700257 (E_RNA)
where:
Base-Base interactions energy: -833.707
where: short stacking energy: -325.107
Base-Backbone interact. energy: -2.073
local terms energy: -343.920228
where:
bonds (distance) C4'-P energy: -63.660
bonds (distance) P-C4' energy: -60.934
flat angles C4'-P-C4' energy: -77.321
flat angles P-C4'-P energy: -56.950
tors. eta vs tors. theta energy: -85.055
Dist. restrs. and SS energy: 8.196 (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: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1169.960440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.960440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.404375 (E_RNA)
where:
Base-Base interactions energy: -855.625
where: short stacking energy: -323.843
Base-Backbone interact. energy: -1.310
local terms energy: -317.468974
where:
bonds (distance) C4'-P energy: -45.596
bonds (distance) P-C4' energy: -68.276
flat angles C4'-P-C4' energy: -73.521
flat angles P-C4'-P energy: -52.637
tors. eta vs tors. theta energy: -77.439
Dist. restrs. and SS energy: 4.444 (S_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: 41
Temperature: 1.150000
Total energy: -1118.441513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.441513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.668910 (E_RNA)
where:
Base-Base interactions energy: -815.224
where: short stacking energy: -327.367
Base-Backbone interact. energy: -1.994
local terms energy: -305.450882
where:
bonds (distance) C4'-P energy: -52.626
bonds (distance) P-C4' energy: -61.035
flat angles C4'-P-C4' energy: -66.776
flat angles P-C4'-P energy: -37.950
tors. eta vs tors. theta energy: -87.064
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: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -1109.050952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.050952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.964653 (E_RNA)
where:
Base-Base interactions energy: -804.928
where: short stacking energy: -326.523
Base-Backbone interact. energy: -0.691
local terms energy: -308.345536
where:
bonds (distance) C4'-P energy: -72.428
bonds (distance) P-C4' energy: -60.197
flat angles C4'-P-C4' energy: -50.207
flat angles P-C4'-P energy: -36.689
tors. eta vs tors. theta energy: -88.826
Dist. restrs. and SS energy: 4.914 (S_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: 41
Temperature: 1.250000
Total energy: -1006.465283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.465283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.603581 (E_RNA)
where:
Base-Base interactions energy: -761.685
where: short stacking energy: -306.644
Base-Backbone interact. energy: 2.353
local terms energy: -261.272325
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -59.794
flat angles C4'-P-C4' energy: -56.707
flat angles P-C4'-P energy: -34.660
tors. eta vs tors. theta energy: -81.076
Dist. restrs. and SS energy: 14.138 (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: 10
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -995.830766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.830766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.444047 (E_RNA)
where:
Base-Base interactions energy: -711.059
where: short stacking energy: -273.500
Base-Backbone interact. energy: 1.893
local terms energy: -301.278416
where:
bonds (distance) C4'-P energy: -73.919
bonds (distance) P-C4' energy: -61.162
flat angles C4'-P-C4' energy: -57.135
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -72.652
Dist. restrs. and SS energy: 14.613 (S_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: 41
Temperature: 1.350000
Total energy: -923.167388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.167388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.436090 (E_RNA)
where:
Base-Base interactions energy: -635.337
where: short stacking energy: -259.215
Base-Backbone interact. energy: 1.340
local terms energy: -308.439847
where:
bonds (distance) C4'-P energy: -64.137
bonds (distance) P-C4' energy: -62.656
flat angles C4'-P-C4' energy: -64.990
flat angles P-C4'-P energy: -47.389
tors. eta vs tors. theta energy: -69.267
Dist. restrs. and SS energy: 19.269 (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: 42
Temperature: 0.900000
Total energy: -1328.867301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.867301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.608917 (E_RNA)
where:
Base-Base interactions energy: -956.148
where: short stacking energy: -381.946
Base-Backbone interact. energy: 0.230
local terms energy: -378.691017
where:
bonds (distance) C4'-P energy: -69.445
bonds (distance) P-C4' energy: -76.133
flat angles C4'-P-C4' energy: -82.741
flat angles P-C4'-P energy: -52.000
tors. eta vs tors. theta energy: -98.372
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: 2, replica: 2
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1244.999910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.999910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.134359 (E_RNA)
where:
Base-Base interactions energy: -894.072
where: short stacking energy: -339.007
Base-Backbone interact. energy: 0.251
local terms energy: -356.312737
where:
bonds (distance) C4'-P energy: -64.818
bonds (distance) P-C4' energy: -79.269
flat angles C4'-P-C4' energy: -62.870
flat angles P-C4'-P energy: -54.752
tors. eta vs tors. theta energy: -94.604
Dist. restrs. and SS energy: 5.134 (S_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: 42
Temperature: 1.000000
Total energy: -1185.757283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.757283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.954627 (E_RNA)
where:
Base-Base interactions energy: -866.920
where: short stacking energy: -332.639
Base-Backbone interact. energy: -0.358
local terms energy: -331.677423
where:
bonds (distance) C4'-P energy: -67.309
bonds (distance) P-C4' energy: -59.610
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -41.491
tors. eta vs tors. theta energy: -86.936
Dist. restrs. and SS energy: 13.197 (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: 9
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1184.489284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.489284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.594103 (E_RNA)
where:
Base-Base interactions energy: -869.925
where: short stacking energy: -326.716
Base-Backbone interact. energy: -0.843
local terms energy: -322.825656
where:
bonds (distance) C4'-P energy: -69.448
bonds (distance) P-C4' energy: -57.662
flat angles C4'-P-C4' energy: -69.795
flat angles P-C4'-P energy: -40.482
tors. eta vs tors. theta energy: -85.440
Dist. restrs. and SS energy: 9.105 (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: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1166.268033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.268033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.948151 (E_RNA)
where:
Base-Base interactions energy: -845.778
where: short stacking energy: -307.991
Base-Backbone interact. energy: 1.153
local terms energy: -325.322761
where:
bonds (distance) C4'-P energy: -70.074
bonds (distance) P-C4' energy: -55.416
flat angles C4'-P-C4' energy: -74.027
flat angles P-C4'-P energy: -50.099
tors. eta vs tors. theta energy: -75.707
Dist. restrs. and SS energy: 3.680 (S_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: 42
Temperature: 1.150000
Total energy: -1123.101702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.101702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.405386 (E_RNA)
where:
Base-Base interactions energy: -793.099
where: short stacking energy: -310.199
Base-Backbone interact. energy: -1.095
local terms energy: -335.211333
where:
bonds (distance) C4'-P energy: -66.155
bonds (distance) P-C4' energy: -64.283
flat angles C4'-P-C4' energy: -68.411
flat angles P-C4'-P energy: -52.751
tors. eta vs tors. theta energy: -83.611
Dist. restrs. and SS energy: 6.304 (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: 5
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -1096.970421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.970421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.212136 (E_RNA)
where:
Base-Base interactions energy: -790.332
where: short stacking energy: -321.627
Base-Backbone interact. energy: -1.244
local terms energy: -316.636035
where:
bonds (distance) C4'-P energy: -50.125
bonds (distance) P-C4' energy: -63.644
flat angles C4'-P-C4' energy: -63.899
flat angles P-C4'-P energy: -53.068
tors. eta vs tors. theta energy: -85.900
Dist. restrs. and SS energy: 11.242 (S_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: 42
Temperature: 1.250000
Total energy: -1059.955785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.955785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.838894 (E_RNA)
where:
Base-Base interactions energy: -771.470
where: short stacking energy: -294.927
Base-Backbone interact. energy: -1.409
local terms energy: -298.959148
where:
bonds (distance) C4'-P energy: -58.340
bonds (distance) P-C4' energy: -61.072
flat angles C4'-P-C4' energy: -64.693
flat angles P-C4'-P energy: -39.676
tors. eta vs tors. theta energy: -75.177
Dist. restrs. and SS energy: 11.883 (S_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: 42
Temperature: 1.300000
Total energy: -990.888678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.904938 (E_RNA)
where:
Base-Base interactions energy: -705.612
where: short stacking energy: -288.301
Base-Backbone interact. energy: 0.822
local terms energy: -304.114481
where:
bonds (distance) C4'-P energy: -57.983
bonds (distance) P-C4' energy: -61.098
flat angles C4'-P-C4' energy: -72.205
flat angles P-C4'-P energy: -34.837
tors. eta vs tors. theta energy: -77.992
Dist. restrs. and SS energy: 18.016 (S_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: 42
Temperature: 1.350000
Total energy: -933.983027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.983027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.415539 (E_RNA)
where:
Base-Base interactions energy: -685.837
where: short stacking energy: -273.301
Base-Backbone interact. energy: -1.173
local terms energy: -262.405603
where:
bonds (distance) C4'-P energy: -47.640
bonds (distance) P-C4' energy: -45.790
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -30.317
tors. eta vs tors. theta energy: -73.583
Dist. restrs. and SS energy: 15.433 (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: 6
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1330.847687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.847687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.878606 (E_RNA)
where:
Base-Base interactions energy: -953.258
where: short stacking energy: -369.189
Base-Backbone interact. energy: -2.120
local terms energy: -379.500201
where:
bonds (distance) C4'-P energy: -69.286
bonds (distance) P-C4' energy: -81.576
flat angles C4'-P-C4' energy: -81.679
flat angles P-C4'-P energy: -48.232
tors. eta vs tors. theta energy: -98.728
Dist. restrs. and SS energy: 4.031 (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: 2
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1231.375015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.375015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.221056 (E_RNA)
where:
Base-Base interactions energy: -863.630
where: short stacking energy: -347.178
Base-Backbone interact. energy: -0.576
local terms energy: -375.015123
where:
bonds (distance) C4'-P energy: -67.915
bonds (distance) P-C4' energy: -77.138
flat angles C4'-P-C4' energy: -84.436
flat angles P-C4'-P energy: -48.486
tors. eta vs tors. theta energy: -97.041
Dist. restrs. and SS energy: 7.846 (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: 3
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1211.685395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.685395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.392220 (E_RNA)
where:
Base-Base interactions energy: -865.809
where: short stacking energy: -334.487
Base-Backbone interact. energy: -2.352
local terms energy: -352.230775
where:
bonds (distance) C4'-P energy: -68.335
bonds (distance) P-C4' energy: -65.141
flat angles C4'-P-C4' energy: -68.961
flat angles P-C4'-P energy: -53.301
tors. eta vs tors. theta energy: -96.493
Dist. restrs. and SS energy: 8.707 (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: 8
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1182.736547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.736547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.073150 (E_RNA)
where:
Base-Base interactions energy: -834.470
where: short stacking energy: -325.713
Base-Backbone interact. energy: -1.257
local terms energy: -350.346634
where:
bonds (distance) C4'-P energy: -74.686
bonds (distance) P-C4' energy: -70.140
flat angles C4'-P-C4' energy: -74.246
flat angles P-C4'-P energy: -43.463
tors. eta vs tors. theta energy: -87.812
Dist. restrs. and SS energy: 3.337 (S_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: 43
Temperature: 1.100000
Total energy: -1156.720031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.720031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.726127 (E_RNA)
where:
Base-Base interactions energy: -808.497
where: short stacking energy: -308.745
Base-Backbone interact. energy: 0.694
local terms energy: -355.923229
where:
bonds (distance) C4'-P energy: -63.111
bonds (distance) P-C4' energy: -79.022
flat angles C4'-P-C4' energy: -80.394
flat angles P-C4'-P energy: -52.069
tors. eta vs tors. theta energy: -81.327
Dist. restrs. and SS energy: 7.006 (S_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: 43
Temperature: 1.150000
Total energy: -1138.501509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.501509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.249776 (E_RNA)
where:
Base-Base interactions energy: -809.580
where: short stacking energy: -311.654
Base-Backbone interact. energy: -3.084
local terms energy: -335.586047
where:
bonds (distance) C4'-P energy: -58.354
bonds (distance) P-C4' energy: -67.922
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -53.865
tors. eta vs tors. theta energy: -82.318
Dist. restrs. and SS energy: 9.748 (S_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: 43
Temperature: 1.200000
Total energy: -1094.756061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.756061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.081074 (E_RNA)
where:
Base-Base interactions energy: -787.391
where: short stacking energy: -327.742
Base-Backbone interact. energy: -3.102
local terms energy: -310.588260
where:
bonds (distance) C4'-P energy: -49.159
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -69.702
flat angles P-C4'-P energy: -39.333
tors. eta vs tors. theta energy: -91.530
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: 8, replica: 7
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -1083.596988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.596988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.796640 (E_RNA)
where:
Base-Base interactions energy: -784.722
where: short stacking energy: -295.343
Base-Backbone interact. energy: -2.795
local terms energy: -302.279655
where:
bonds (distance) C4'-P energy: -43.326
bonds (distance) P-C4' energy: -68.178
flat angles C4'-P-C4' energy: -64.382
flat angles P-C4'-P energy: -45.322
tors. eta vs tors. theta energy: -81.072
Dist. restrs. and SS energy: 6.200 (S_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: 43
Temperature: 1.300000
Total energy: -951.445577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.445577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.196748 (E_RNA)
where:
Base-Base interactions energy: -684.860
where: short stacking energy: -263.955
Base-Backbone interact. energy: 1.221
local terms energy: -278.557752
where:
bonds (distance) C4'-P energy: -55.926
bonds (distance) P-C4' energy: -48.137
flat angles C4'-P-C4' energy: -62.663
flat angles P-C4'-P energy: -42.352
tors. eta vs tors. theta energy: -69.479
Dist. restrs. and SS energy: 10.751 (S_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: 43
Temperature: 1.350000
Total energy: -918.407091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.407091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.532591 (E_RNA)
where:
Base-Base interactions energy: -650.281
where: short stacking energy: -262.664
Base-Backbone interact. energy: 3.501
local terms energy: -296.753477
where:
bonds (distance) C4'-P energy: -58.912
bonds (distance) P-C4' energy: -64.168
flat angles C4'-P-C4' energy: -69.103
flat angles P-C4'-P energy: -38.909
tors. eta vs tors. theta energy: -65.662
Dist. restrs. and SS energy: 25.125 (S_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: 44
Temperature: 0.900000
Total energy: -1318.233224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.233224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.511322 (E_RNA)
where:
Base-Base interactions energy: -952.148
where: short stacking energy: -374.664
Base-Backbone interact. energy: -3.276
local terms energy: -370.087748
where:
bonds (distance) C4'-P energy: -75.847
bonds (distance) P-C4' energy: -80.163
flat angles C4'-P-C4' energy: -75.514
flat angles P-C4'-P energy: -39.915
tors. eta vs tors. theta energy: -98.649
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: 2, replica: 2
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1220.236153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.236153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.166227 (E_RNA)
where:
Base-Base interactions energy: -872.826
where: short stacking energy: -349.737
Base-Backbone interact. energy: -0.563
local terms energy: -358.776499
where:
bonds (distance) C4'-P energy: -65.568
bonds (distance) P-C4' energy: -72.585
flat angles C4'-P-C4' energy: -74.949
flat angles P-C4'-P energy: -45.197
tors. eta vs tors. theta energy: -100.478
Dist. restrs. and SS energy: 11.930 (S_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: 44
Temperature: 1.000000
Total energy: -1212.942435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.942435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.155064 (E_RNA)
where:
Base-Base interactions energy: -861.625
where: short stacking energy: -315.354
Base-Backbone interact. energy: -4.196
local terms energy: -356.334096
where:
bonds (distance) C4'-P energy: -65.766
bonds (distance) P-C4' energy: -67.456
flat angles C4'-P-C4' energy: -80.579
flat angles P-C4'-P energy: -47.609
tors. eta vs tors. theta energy: -94.925
Dist. restrs. and SS energy: 9.213 (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: 8
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1195.765108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.765108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.050652 (E_RNA)
where:
Base-Base interactions energy: -869.263
where: short stacking energy: -326.479
Base-Backbone interact. energy: -1.908
local terms energy: -329.879380
where:
bonds (distance) C4'-P energy: -61.832
bonds (distance) P-C4' energy: -60.342
flat angles C4'-P-C4' energy: -79.871
flat angles P-C4'-P energy: -43.984
tors. eta vs tors. theta energy: -83.850
Dist. restrs. and SS energy: 5.286 (S_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: 44
Temperature: 1.100000
Total energy: -1175.751430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.751430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.476914 (E_RNA)
where:
Base-Base interactions energy: -842.615
where: short stacking energy: -341.831
Base-Backbone interact. energy: -1.390
local terms energy: -342.472379
where:
bonds (distance) C4'-P energy: -59.413
bonds (distance) P-C4' energy: -82.133
flat angles C4'-P-C4' energy: -65.381
flat angles P-C4'-P energy: -50.358
tors. eta vs tors. theta energy: -85.187
Dist. restrs. and SS energy: 10.725 (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: 1
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1124.447287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.447287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.438634 (E_RNA)
where:
Base-Base interactions energy: -800.618
where: short stacking energy: -317.206
Base-Backbone interact. energy: -0.507
local terms energy: -334.313855
where:
bonds (distance) C4'-P energy: -63.012
bonds (distance) P-C4' energy: -62.571
flat angles C4'-P-C4' energy: -72.700
flat angles P-C4'-P energy: -50.241
tors. eta vs tors. theta energy: -85.790
Dist. restrs. and SS energy: 10.991 (S_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: 44
Temperature: 1.200000
Total energy: -1081.520577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.520577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.803486 (E_RNA)
where:
Base-Base interactions energy: -792.295
where: short stacking energy: -306.874
Base-Backbone interact. energy: -1.758
local terms energy: -295.750632
where:
bonds (distance) C4'-P energy: -60.670
bonds (distance) P-C4' energy: -59.170
flat angles C4'-P-C4' energy: -63.576
flat angles P-C4'-P energy: -43.568
tors. eta vs tors. theta energy: -68.766
Dist. restrs. and SS energy: 8.283 (S_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: 44
Temperature: 1.250000
Total energy: -1105.001972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.001972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.210929 (E_RNA)
where:
Base-Base interactions energy: -799.087
where: short stacking energy: -314.209
Base-Backbone interact. energy: -0.383
local terms energy: -310.740507
where:
bonds (distance) C4'-P energy: -57.988
bonds (distance) P-C4' energy: -58.406
flat angles C4'-P-C4' energy: -70.164
flat angles P-C4'-P energy: -38.059
tors. eta vs tors. theta energy: -86.124
Dist. restrs. and SS energy: 5.209 (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: 4
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -998.411482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.411482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.711831 (E_RNA)
where:
Base-Base interactions energy: -703.989
where: short stacking energy: -268.619
Base-Backbone interact. energy: 0.728
local terms energy: -307.450072
where:
bonds (distance) C4'-P energy: -52.330
bonds (distance) P-C4' energy: -79.238
flat angles C4'-P-C4' energy: -68.837
flat angles P-C4'-P energy: -40.283
tors. eta vs tors. theta energy: -66.763
Dist. restrs. and SS energy: 12.300 (S_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: 44
Temperature: 1.350000
Total energy: -925.075204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.075204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.495713 (E_RNA)
where:
Base-Base interactions energy: -660.511
where: short stacking energy: -252.613
Base-Backbone interact. energy: 1.547
local terms energy: -288.531763
where:
bonds (distance) C4'-P energy: -60.331
bonds (distance) P-C4' energy: -54.343
flat angles C4'-P-C4' energy: -71.978
flat angles P-C4'-P energy: -44.315
tors. eta vs tors. theta energy: -57.566
Dist. restrs. and SS energy: 22.421 (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: 6
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1320.858506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.858506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.519858 (E_RNA)
where:
Base-Base interactions energy: -947.150
where: short stacking energy: -370.459
Base-Backbone interact. energy: -2.034
local terms energy: -374.335976
where:
bonds (distance) C4'-P energy: -68.978
bonds (distance) P-C4' energy: -78.650
flat angles C4'-P-C4' energy: -77.216
flat angles P-C4'-P energy: -49.623
tors. eta vs tors. theta energy: -99.869
Dist. restrs. and SS energy: 2.661 (S_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: 45
Temperature: 0.950000
Total energy: -1254.837262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.837262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.708871 (E_RNA)
where:
Base-Base interactions energy: -868.730
where: short stacking energy: -373.411
Base-Backbone interact. energy: -0.365
local terms energy: -398.613643
where:
bonds (distance) C4'-P energy: -75.295
bonds (distance) P-C4' energy: -78.379
flat angles C4'-P-C4' energy: -82.887
flat angles P-C4'-P energy: -58.830
tors. eta vs tors. theta energy: -103.223
Dist. restrs. and SS energy: 12.872 (S_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: 45
Temperature: 1.000000
Total energy: -1185.205179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.363134 (E_RNA)
where:
Base-Base interactions energy: -846.697
where: short stacking energy: -325.862
Base-Backbone interact. energy: -1.794
local terms energy: -343.871679
where:
bonds (distance) C4'-P energy: -62.652
bonds (distance) P-C4' energy: -68.400
flat angles C4'-P-C4' energy: -77.203
flat angles P-C4'-P energy: -53.720
tors. eta vs tors. theta energy: -81.897
Dist. restrs. and SS energy: 7.158 (S_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: 45
Temperature: 1.050000
Total energy: -1191.027141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.027141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.362788 (E_RNA)
where:
Base-Base interactions energy: -873.402
where: short stacking energy: -333.658
Base-Backbone interact. energy: 0.499
local terms energy: -325.459919
where:
bonds (distance) C4'-P energy: -61.981
bonds (distance) P-C4' energy: -58.171
flat angles C4'-P-C4' energy: -73.068
flat angles P-C4'-P energy: -51.307
tors. eta vs tors. theta energy: -80.933
Dist. restrs. and SS energy: 7.336 (S_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: 45
Temperature: 1.100000
Total energy: -1176.376701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.376701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.871191 (E_RNA)
where:
Base-Base interactions energy: -881.840
where: short stacking energy: -336.414
Base-Backbone interact. energy: 2.399
local terms energy: -302.430311
where:
bonds (distance) C4'-P energy: -57.635
bonds (distance) P-C4' energy: -53.936
flat angles C4'-P-C4' energy: -69.959
flat angles P-C4'-P energy: -41.561
tors. eta vs tors. theta energy: -79.339
Dist. restrs. and SS energy: 5.494 (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: 1
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1121.336702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.336702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.743745 (E_RNA)
where:
Base-Base interactions energy: -832.158
where: short stacking energy: -320.700
Base-Backbone interact. energy: 0.307
local terms energy: -297.892358
where:
bonds (distance) C4'-P energy: -63.723
bonds (distance) P-C4' energy: -55.641
flat angles C4'-P-C4' energy: -75.073
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -76.603
Dist. restrs. and SS energy: 8.407 (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: 7
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -1147.489182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.489182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.522857 (E_RNA)
where:
Base-Base interactions energy: -834.822
where: short stacking energy: -327.342
Base-Backbone interact. energy: -0.084
local terms energy: -319.616320
where:
bonds (distance) C4'-P energy: -49.423
bonds (distance) P-C4' energy: -62.212
flat angles C4'-P-C4' energy: -73.055
flat angles P-C4'-P energy: -51.396
tors. eta vs tors. theta energy: -83.531
Dist. restrs. and SS energy: 7.034 (S_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: 45
Temperature: 1.250000
Total energy: -1064.344601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.344601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.631854 (E_RNA)
where:
Base-Base interactions energy: -779.746
where: short stacking energy: -296.989
Base-Backbone interact. energy: -2.781
local terms energy: -286.104340
where:
bonds (distance) C4'-P energy: -56.321
bonds (distance) P-C4' energy: -60.132
flat angles C4'-P-C4' energy: -53.625
flat angles P-C4'-P energy: -28.939
tors. eta vs tors. theta energy: -87.086
Dist. restrs. and SS energy: 4.287 (S_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: -985.084132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.084132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.029083 (E_RNA)
where:
Base-Base interactions energy: -715.939
where: short stacking energy: -285.122
Base-Backbone interact. energy: 2.669
local terms energy: -280.759297
where:
bonds (distance) C4'-P energy: -41.258
bonds (distance) P-C4' energy: -57.570
flat angles C4'-P-C4' energy: -66.748
flat angles P-C4'-P energy: -42.016
tors. eta vs tors. theta energy: -73.168
Dist. restrs. and SS energy: 8.945 (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: 10
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -955.437344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.437344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.824994 (E_RNA)
where:
Base-Base interactions energy: -699.502
where: short stacking energy: -272.378
Base-Backbone interact. energy: 0.284
local terms energy: -268.607291
where:
bonds (distance) C4'-P energy: -55.228
bonds (distance) P-C4' energy: -38.509
flat angles C4'-P-C4' energy: -64.235
flat angles P-C4'-P energy: -41.381
tors. eta vs tors. theta energy: -69.255
Dist. restrs. and SS energy: 12.388 (S_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: 46
Temperature: 0.900000
Total energy: -1321.740149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.740149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.432641 (E_RNA)
where:
Base-Base interactions energy: -944.289
where: short stacking energy: -370.947
Base-Backbone interact. energy: 1.914
local terms energy: -383.057851
where:
bonds (distance) C4'-P energy: -67.271
bonds (distance) P-C4' energy: -80.821
flat angles C4'-P-C4' energy: -83.972
flat angles P-C4'-P energy: -51.121
tors. eta vs tors. theta energy: -99.872
Dist. restrs. and SS energy: 3.692 (S_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: 46
Temperature: 0.950000
Total energy: -1241.561711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.561711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.392926 (E_RNA)
where:
Base-Base interactions energy: -865.978
where: short stacking energy: -363.932
Base-Backbone interact. energy: -0.963
local terms energy: -385.452380
where:
bonds (distance) C4'-P energy: -70.744
bonds (distance) P-C4' energy: -74.909
flat angles C4'-P-C4' energy: -82.588
flat angles P-C4'-P energy: -52.291
tors. eta vs tors. theta energy: -104.921
Dist. restrs. and SS energy: 10.831 (S_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: -1209.802224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.802224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.121634 (E_RNA)
where:
Base-Base interactions energy: -862.191
where: short stacking energy: -329.086
Base-Backbone interact. energy: -1.789
local terms energy: -352.141385
where:
bonds (distance) C4'-P energy: -69.156
bonds (distance) P-C4' energy: -74.399
flat angles C4'-P-C4' energy: -76.310
flat angles P-C4'-P energy: -41.589
tors. eta vs tors. theta energy: -90.688
Dist. restrs. and SS energy: 6.319 (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: 46
Temperature: 1.050000
Total energy: -1160.715996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.715996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.429764 (E_RNA)
where:
Base-Base interactions energy: -841.405
where: short stacking energy: -306.364
Base-Backbone interact. energy: -1.595
local terms energy: -322.428967
where:
bonds (distance) C4'-P energy: -55.290
bonds (distance) P-C4' energy: -82.706
flat angles C4'-P-C4' energy: -65.839
flat angles P-C4'-P energy: -42.338
tors. eta vs tors. theta energy: -76.256
Dist. restrs. and SS energy: 4.714 (S_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: 46
Temperature: 1.100000
Total energy: -1140.739484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.461970 (E_RNA)
where:
Base-Base interactions energy: -808.825
where: short stacking energy: -316.059
Base-Backbone interact. energy: -1.098
local terms energy: -335.539019
where:
bonds (distance) C4'-P energy: -65.117
bonds (distance) P-C4' energy: -68.154
flat angles C4'-P-C4' energy: -78.038
flat angles P-C4'-P energy: -45.572
tors. eta vs tors. theta energy: -78.658
Dist. restrs. and SS energy: 4.722 (S_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: 46
Temperature: 1.150000
Total energy: -1157.822683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.822683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.632697 (E_RNA)
where:
Base-Base interactions energy: -827.360
where: short stacking energy: -313.904
Base-Backbone interact. energy: -0.839
local terms energy: -336.434008
where:
bonds (distance) C4'-P energy: -69.027
bonds (distance) P-C4' energy: -65.867
flat angles C4'-P-C4' energy: -72.980
flat angles P-C4'-P energy: -42.430
tors. eta vs tors. theta energy: -86.130
Dist. restrs. and SS energy: 6.810 (S_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: 46
Temperature: 1.200000
Total energy: -1094.819135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.819135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.385842 (E_RNA)
where:
Base-Base interactions energy: -801.554
where: short stacking energy: -318.609
Base-Backbone interact. energy: -1.618
local terms energy: -300.213364
where:
bonds (distance) C4'-P energy: -52.303
bonds (distance) P-C4' energy: -56.878
flat angles C4'-P-C4' energy: -70.750
flat angles P-C4'-P energy: -30.944
tors. eta vs tors. theta energy: -89.338
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: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -1068.402802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.402802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.590953 (E_RNA)
where:
Base-Base interactions energy: -787.080
where: short stacking energy: -300.257
Base-Backbone interact. energy: -0.343
local terms energy: -292.167967
where:
bonds (distance) C4'-P energy: -52.083
bonds (distance) P-C4' energy: -57.277
flat angles C4'-P-C4' energy: -61.195
flat angles P-C4'-P energy: -32.319
tors. eta vs tors. theta energy: -89.294
Dist. restrs. and SS energy: 11.188 (S_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: 46
Temperature: 1.300000
Total energy: -999.452808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.452808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.339121 (E_RNA)
where:
Base-Base interactions energy: -702.467
where: short stacking energy: -291.591
Base-Backbone interact. energy: 0.270
local terms energy: -310.142741
where:
bonds (distance) C4'-P energy: -48.110
bonds (distance) P-C4' energy: -61.306
flat angles C4'-P-C4' energy: -77.465
flat angles P-C4'-P energy: -46.117
tors. eta vs tors. theta energy: -77.144
Dist. restrs. and SS energy: 12.886 (S_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: 46
Temperature: 1.350000
Total energy: -885.762207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.762207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.910879 (E_RNA)
where:
Base-Base interactions energy: -627.471
where: short stacking energy: -262.724
Base-Backbone interact. energy: 0.777
local terms energy: -275.216295
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -57.075
flat angles C4'-P-C4' energy: -59.934
flat angles P-C4'-P energy: -38.637
tors. eta vs tors. theta energy: -63.837
Dist. restrs. and SS energy: 16.149 (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: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1338.589759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.589759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.492133 (E_RNA)
where:
Base-Base interactions energy: -964.888
where: short stacking energy: -372.981
Base-Backbone interact. energy: -1.014
local terms energy: -374.589633
where:
bonds (distance) C4'-P energy: -75.489
bonds (distance) P-C4' energy: -69.233
flat angles C4'-P-C4' energy: -79.164
flat angles P-C4'-P energy: -49.163
tors. eta vs tors. theta energy: -101.541
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: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1243.922024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.922024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.929753 (E_RNA)
where:
Base-Base interactions energy: -877.346
where: short stacking energy: -364.222
Base-Backbone interact. energy: -0.499
local terms energy: -377.084091
where:
bonds (distance) C4'-P energy: -65.098
bonds (distance) P-C4' energy: -75.731
flat angles C4'-P-C4' energy: -79.865
flat angles P-C4'-P energy: -52.540
tors. eta vs tors. theta energy: -103.851
Dist. restrs. and SS energy: 11.008 (S_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: -1210.597769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.597769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.087477 (E_RNA)
where:
Base-Base interactions energy: -869.150
where: short stacking energy: -339.689
Base-Backbone interact. energy: 1.203
local terms energy: -352.140557
where:
bonds (distance) C4'-P energy: -76.119
bonds (distance) P-C4' energy: -64.698
flat angles C4'-P-C4' energy: -73.991
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -87.477
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: 4, replica: 3
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1155.806002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.806002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.308153 (E_RNA)
where:
Base-Base interactions energy: -841.436
where: short stacking energy: -329.227
Base-Backbone interact. energy: -1.965
local terms energy: -316.907037
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -65.664
flat angles C4'-P-C4' energy: -74.351
flat angles P-C4'-P energy: -38.002
tors. eta vs tors. theta energy: -77.872
Dist. restrs. and SS energy: 4.502 (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: 1
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1176.741239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.741239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.177254 (E_RNA)
where:
Base-Base interactions energy: -839.026
where: short stacking energy: -327.446
Base-Backbone interact. energy: -1.382
local terms energy: -346.768635
where:
bonds (distance) C4'-P energy: -66.666
bonds (distance) P-C4' energy: -77.770
flat angles C4'-P-C4' energy: -78.091
flat angles P-C4'-P energy: -44.730
tors. eta vs tors. theta energy: -79.512
Dist. restrs. and SS energy: 10.436 (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: 47
Temperature: 1.150000
Total energy: -1148.757992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.757992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.381223 (E_RNA)
where:
Base-Base interactions energy: -838.589
where: short stacking energy: -320.648
Base-Backbone interact. energy: -0.398
local terms energy: -319.394172
where:
bonds (distance) C4'-P energy: -48.953
bonds (distance) P-C4' energy: -58.495
flat angles C4'-P-C4' energy: -73.374
flat angles P-C4'-P energy: -51.053
tors. eta vs tors. theta energy: -87.519
Dist. restrs. and SS energy: 9.623 (S_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: 47
Temperature: 1.200000
Total energy: -1080.573012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.573012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.559794 (E_RNA)
where:
Base-Base interactions energy: -796.530
where: short stacking energy: -310.905
Base-Backbone interact. energy: 0.056
local terms energy: -295.085709
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -56.235
flat angles C4'-P-C4' energy: -58.385
flat angles P-C4'-P energy: -47.917
tors. eta vs tors. theta energy: -77.844
Dist. restrs. and SS energy: 10.987 (S_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: 47
Temperature: 1.250000
Total energy: -1039.719688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.719688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.646100 (E_RNA)
where:
Base-Base interactions energy: -759.146
where: short stacking energy: -283.725
Base-Backbone interact. energy: 0.966
local terms energy: -293.466077
where:
bonds (distance) C4'-P energy: -57.631
bonds (distance) P-C4' energy: -62.936
flat angles C4'-P-C4' energy: -64.395
flat angles P-C4'-P energy: -34.819
tors. eta vs tors. theta energy: -73.685
Dist. restrs. and SS energy: 11.926 (S_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: 47
Temperature: 1.300000
Total energy: -957.941171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.941171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.233639 (E_RNA)
where:
Base-Base interactions energy: -701.770
where: short stacking energy: -267.506
Base-Backbone interact. energy: -4.279
local terms energy: -266.185116
where:
bonds (distance) C4'-P energy: -53.980
bonds (distance) P-C4' energy: -56.427
flat angles C4'-P-C4' energy: -54.884
flat angles P-C4'-P energy: -33.218
tors. eta vs tors. theta energy: -67.676
Dist. restrs. and SS energy: 14.292 (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: 4
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -909.188246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.188246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.390026 (E_RNA)
where:
Base-Base interactions energy: -640.617
where: short stacking energy: -242.429
Base-Backbone interact. energy: -0.425
local terms energy: -278.348264
where:
bonds (distance) C4'-P energy: -62.362
bonds (distance) P-C4' energy: -50.714
flat angles C4'-P-C4' energy: -62.818
flat angles P-C4'-P energy: -31.861
tors. eta vs tors. theta energy: -70.594
Dist. restrs. and SS energy: 10.202 (S_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: 48
Temperature: 0.900000
Total energy: -1329.227024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.227024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.249092 (E_RNA)
where:
Base-Base interactions energy: -960.125
where: short stacking energy: -375.273
Base-Backbone interact. energy: -2.083
local terms energy: -371.040972
where:
bonds (distance) C4'-P energy: -72.474
bonds (distance) P-C4' energy: -69.556
flat angles C4'-P-C4' energy: -87.386
flat angles P-C4'-P energy: -49.131
tors. eta vs tors. theta energy: -92.495
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: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1236.168273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.168273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.930037 (E_RNA)
where:
Base-Base interactions energy: -856.734
where: short stacking energy: -353.232
Base-Backbone interact. energy: -2.486
local terms energy: -386.710113
where:
bonds (distance) C4'-P energy: -73.998
bonds (distance) P-C4' energy: -78.798
flat angles C4'-P-C4' energy: -75.346
flat angles P-C4'-P energy: -57.993
tors. eta vs tors. theta energy: -100.575
Dist. restrs. and SS energy: 9.762 (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: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1211.573821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.573821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.894132 (E_RNA)
where:
Base-Base interactions energy: -889.618
where: short stacking energy: -328.301
Base-Backbone interact. energy: -0.284
local terms energy: -327.992254
where:
bonds (distance) C4'-P energy: -72.991
bonds (distance) P-C4' energy: -59.993
flat angles C4'-P-C4' energy: -73.473
flat angles P-C4'-P energy: -36.359
tors. eta vs tors. theta energy: -85.177
Dist. restrs. and SS energy: 6.320 (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: 3
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1152.821392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.821392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.147354 (E_RNA)
where:
Base-Base interactions energy: -832.609
where: short stacking energy: -324.452
Base-Backbone interact. energy: -1.709
local terms energy: -321.828626
where:
bonds (distance) C4'-P energy: -71.181
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -62.268
flat angles P-C4'-P energy: -50.632
tors. eta vs tors. theta energy: -76.400
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: 5, replica: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1159.485359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.485359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.505106 (E_RNA)
where:
Base-Base interactions energy: -826.673
where: short stacking energy: -313.853
Base-Backbone interact. energy: -1.268
local terms energy: -346.563964
where:
bonds (distance) C4'-P energy: -74.453
bonds (distance) P-C4' energy: -73.065
flat angles C4'-P-C4' energy: -70.475
flat angles P-C4'-P energy: -49.754
tors. eta vs tors. theta energy: -78.817
Dist. restrs. and SS energy: 15.020 (S_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: 48
Temperature: 1.150000
Total energy: -1117.850039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.850039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.528714 (E_RNA)
where:
Base-Base interactions energy: -829.439
where: short stacking energy: -300.059
Base-Backbone interact. energy: -1.415
local terms energy: -294.675162
where:
bonds (distance) C4'-P energy: -65.900
bonds (distance) P-C4' energy: -59.459
flat angles C4'-P-C4' energy: -65.459
flat angles P-C4'-P energy: -30.596
tors. eta vs tors. theta energy: -73.262
Dist. restrs. and SS energy: 7.679 (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: 5
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -1086.568900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.568900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.625093 (E_RNA)
where:
Base-Base interactions energy: -765.385
where: short stacking energy: -283.374
Base-Backbone interact. energy: -0.865
local terms energy: -327.375927
where:
bonds (distance) C4'-P energy: -67.923
bonds (distance) P-C4' energy: -71.123
flat angles C4'-P-C4' energy: -63.550
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -80.836
Dist. restrs. and SS energy: 7.056 (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: 48
Temperature: 1.250000
Total energy: -1091.790465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.790465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.317277 (E_RNA)
where:
Base-Base interactions energy: -793.124
where: short stacking energy: -312.144
Base-Backbone interact. energy: -1.480
local terms energy: -303.712988
where:
bonds (distance) C4'-P energy: -60.566
bonds (distance) P-C4' energy: -62.109
flat angles C4'-P-C4' energy: -66.075
flat angles P-C4'-P energy: -35.193
tors. eta vs tors. theta energy: -79.770
Dist. restrs. and SS energy: 6.527 (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: 10
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -945.129071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.129071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.735744 (E_RNA)
where:
Base-Base interactions energy: -673.091
where: short stacking energy: -270.102
Base-Backbone interact. energy: -1.029
local terms energy: -289.616654
where:
bonds (distance) C4'-P energy: -69.894
bonds (distance) P-C4' energy: -59.074
flat angles C4'-P-C4' energy: -56.772
flat angles P-C4'-P energy: -35.803
tors. eta vs tors. theta energy: -68.074
Dist. restrs. and SS energy: 18.607 (S_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: 48
Temperature: 1.350000
Total energy: -890.152261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.152261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.144352 (E_RNA)
where:
Base-Base interactions energy: -625.386
where: short stacking energy: -256.893
Base-Backbone interact. energy: -2.726
local terms energy: -284.032935
where:
bonds (distance) C4'-P energy: -62.300
bonds (distance) P-C4' energy: -58.038
flat angles C4'-P-C4' energy: -58.651
flat angles P-C4'-P energy: -35.389
tors. eta vs tors. theta energy: -69.655
Dist. restrs. and SS energy: 21.992 (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: 6
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1301.816957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.816957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.349784 (E_RNA)
where:
Base-Base interactions energy: -935.873
where: short stacking energy: -347.620
Base-Backbone interact. energy: -1.549
local terms energy: -366.927647
where:
bonds (distance) C4'-P energy: -75.537
bonds (distance) P-C4' energy: -72.799
flat angles C4'-P-C4' energy: -81.323
flat angles P-C4'-P energy: -48.716
tors. eta vs tors. theta energy: -88.553
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: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1260.302745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.302745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.949898 (E_RNA)
where:
Base-Base interactions energy: -916.104
where: short stacking energy: -372.901
Base-Backbone interact. energy: -0.401
local terms energy: -355.445331
where:
bonds (distance) C4'-P energy: -59.474
bonds (distance) P-C4' energy: -66.004
flat angles C4'-P-C4' energy: -77.452
flat angles P-C4'-P energy: -52.402
tors. eta vs tors. theta energy: -100.113
Dist. restrs. and SS energy: 11.647 (S_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: 49
Temperature: 1.000000
Total energy: -1221.580476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.580476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.692445 (E_RNA)
where:
Base-Base interactions energy: -878.084
where: short stacking energy: -323.621
Base-Backbone interact. energy: -0.937
local terms energy: -348.671234
where:
bonds (distance) C4'-P energy: -69.076
bonds (distance) P-C4' energy: -68.094
flat angles C4'-P-C4' energy: -74.228
flat angles P-C4'-P energy: -52.046
tors. eta vs tors. theta energy: -85.227
Dist. restrs. and SS energy: 6.112 (S_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: 49
Temperature: 1.050000
Total energy: -1162.075672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.075672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.012350 (E_RNA)
where:
Base-Base interactions energy: -828.948
where: short stacking energy: -319.071
Base-Backbone interact. energy: -3.391
local terms energy: -334.673019
where:
bonds (distance) C4'-P energy: -63.720
bonds (distance) P-C4' energy: -73.052
flat angles C4'-P-C4' energy: -74.961
flat angles P-C4'-P energy: -43.208
tors. eta vs tors. theta energy: -79.732
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: 5, replica: 3
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1131.035669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.035669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.586126 (E_RNA)
where:
Base-Base interactions energy: -809.777
where: short stacking energy: -295.453
Base-Backbone interact. energy: -1.539
local terms energy: -327.269343
where:
bonds (distance) C4'-P energy: -59.867
bonds (distance) P-C4' energy: -74.068
flat angles C4'-P-C4' energy: -74.369
flat angles P-C4'-P energy: -41.383
tors. eta vs tors. theta energy: -77.583
Dist. restrs. and SS energy: 7.550 (S_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: 49
Temperature: 1.150000
Total energy: -1130.182722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.182722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.854313 (E_RNA)
where:
Base-Base interactions energy: -815.079
where: short stacking energy: -318.449
Base-Backbone interact. energy: 0.411
local terms energy: -322.186700
where:
bonds (distance) C4'-P energy: -66.366
bonds (distance) P-C4' energy: -66.868
flat angles C4'-P-C4' energy: -66.491
flat angles P-C4'-P energy: -44.431
tors. eta vs tors. theta energy: -78.030
Dist. restrs. and SS energy: 6.672 (S_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: 49
Temperature: 1.200000
Total energy: -1087.365160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.365160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.315185 (E_RNA)
where:
Base-Base interactions energy: -769.641
where: short stacking energy: -295.672
Base-Backbone interact. energy: -2.804
local terms energy: -324.870271
where:
bonds (distance) C4'-P energy: -72.783
bonds (distance) P-C4' energy: -76.695
flat angles C4'-P-C4' energy: -57.531
flat angles P-C4'-P energy: -38.171
tors. eta vs tors. theta energy: -79.691
Dist. restrs. and SS energy: 9.950 (S_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: 49
Temperature: 1.250000
Total energy: -1080.378992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.378992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.992849 (E_RNA)
where:
Base-Base interactions energy: -771.516
where: short stacking energy: -305.065
Base-Backbone interact. energy: -2.210
local terms energy: -321.267340
where:
bonds (distance) C4'-P energy: -65.189
bonds (distance) P-C4' energy: -53.177
flat angles C4'-P-C4' energy: -73.078
flat angles P-C4'-P energy: -38.020
tors. eta vs tors. theta energy: -91.802
Dist. restrs. and SS energy: 14.614 (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: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -960.475381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.475381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.331107 (E_RNA)
where:
Base-Base interactions energy: -695.007
where: short stacking energy: -267.419
Base-Backbone interact. energy: -1.374
local terms energy: -280.951018
where:
bonds (distance) C4'-P energy: -44.620
bonds (distance) P-C4' energy: -60.318
flat angles C4'-P-C4' energy: -72.213
flat angles P-C4'-P energy: -35.054
tors. eta vs tors. theta energy: -68.746
Dist. restrs. and SS energy: 16.856 (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: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -890.512204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.512204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.536670 (E_RNA)
where:
Base-Base interactions energy: -629.670
where: short stacking energy: -262.317
Base-Backbone interact. energy: -3.184
local terms energy: -280.682682
where:
bonds (distance) C4'-P energy: -55.650
bonds (distance) P-C4' energy: -51.614
flat angles C4'-P-C4' energy: -69.191
flat angles P-C4'-P energy: -39.870
tors. eta vs tors. theta energy: -64.358
Dist. restrs. and SS energy: 23.024 (S_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: 50
Temperature: 0.900000
Total energy: -1314.200184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.200184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.676526 (E_RNA)
where:
Base-Base interactions energy: -938.688
where: short stacking energy: -364.871
Base-Backbone interact. energy: 0.370
local terms energy: -379.358262
where:
bonds (distance) C4'-P energy: -75.536
bonds (distance) P-C4' energy: -76.767
flat angles C4'-P-C4' energy: -87.503
flat angles P-C4'-P energy: -49.038
tors. eta vs tors. theta energy: -90.514
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: 2, replica: 2
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1262.891530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.891530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.543064 (E_RNA)
where:
Base-Base interactions energy: -893.031
where: short stacking energy: -355.705
Base-Backbone interact. energy: -0.161
local terms energy: -378.351040
where:
bonds (distance) C4'-P energy: -80.168
bonds (distance) P-C4' energy: -65.614
flat angles C4'-P-C4' energy: -73.166
flat angles P-C4'-P energy: -53.670
tors. eta vs tors. theta energy: -105.733
Dist. restrs. and SS energy: 8.652 (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: 8
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1236.894136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.894136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.664714 (E_RNA)
where:
Base-Base interactions energy: -893.623
where: short stacking energy: -363.839
Base-Backbone interact. energy: -2.524
local terms energy: -348.517735
where:
bonds (distance) C4'-P energy: -57.325
bonds (distance) P-C4' energy: -68.588
flat angles C4'-P-C4' energy: -82.102
flat angles P-C4'-P energy: -49.386
tors. eta vs tors. theta energy: -91.117
Dist. restrs. and SS energy: 7.771 (S_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: 50
Temperature: 1.050000
Total energy: -1183.112562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.112562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.820165 (E_RNA)
where:
Base-Base interactions energy: -864.876
where: short stacking energy: -341.464
Base-Backbone interact. energy: -2.463
local terms energy: -323.480444
where:
bonds (distance) C4'-P energy: -53.260
bonds (distance) P-C4' energy: -68.548
flat angles C4'-P-C4' energy: -73.574
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -84.672
Dist. restrs. and SS energy: 7.708 (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: 9
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1123.369771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.369771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.115032 (E_RNA)
where:
Base-Base interactions energy: -826.621
where: short stacking energy: -319.493
Base-Backbone interact. energy: -1.069
local terms energy: -306.424523
where:
bonds (distance) C4'-P energy: -60.145
bonds (distance) P-C4' energy: -67.470
flat angles C4'-P-C4' energy: -61.238
flat angles P-C4'-P energy: -35.682
tors. eta vs tors. theta energy: -81.890
Dist. restrs. and SS energy: 10.745 (S_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: 50
Temperature: 1.150000
Total energy: -1118.187686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.187686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.205154 (E_RNA)
where:
Base-Base interactions energy: -793.012
where: short stacking energy: -304.364
Base-Backbone interact. energy: -1.451
local terms energy: -330.741935
where:
bonds (distance) C4'-P energy: -59.608
bonds (distance) P-C4' energy: -61.005
flat angles C4'-P-C4' energy: -78.849
flat angles P-C4'-P energy: -45.204
tors. eta vs tors. theta energy: -86.075
Dist. restrs. and SS energy: 7.017 (S_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: 50
Temperature: 1.200000
Total energy: -1082.500675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.500675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.225133 (E_RNA)
where:
Base-Base interactions energy: -773.601
where: short stacking energy: -310.467
Base-Backbone interact. energy: -0.662
local terms energy: -315.962395
where:
bonds (distance) C4'-P energy: -70.798
bonds (distance) P-C4' energy: -70.002
flat angles C4'-P-C4' energy: -48.040
flat angles P-C4'-P energy: -45.738
tors. eta vs tors. theta energy: -81.384
Dist. restrs. and SS energy: 7.724 (S_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: 50
Temperature: 1.250000
Total energy: -1050.467471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.467471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.216883 (E_RNA)
where:
Base-Base interactions energy: -746.988
where: short stacking energy: -291.464
Base-Backbone interact. energy: 0.032
local terms energy: -312.260505
where:
bonds (distance) C4'-P energy: -54.421
bonds (distance) P-C4' energy: -62.904
flat angles C4'-P-C4' energy: -58.177
flat angles P-C4'-P energy: -51.311
tors. eta vs tors. theta energy: -85.448
Dist. restrs. and SS energy: 8.749 (S_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: 50
Temperature: 1.300000
Total energy: -992.426636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.426636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.643782 (E_RNA)
where:
Base-Base interactions energy: -730.000
where: short stacking energy: -270.500
Base-Backbone interact. energy: -1.621
local terms energy: -274.023117
where:
bonds (distance) C4'-P energy: -57.539
bonds (distance) P-C4' energy: -44.305
flat angles C4'-P-C4' energy: -64.769
flat angles P-C4'-P energy: -44.611
tors. eta vs tors. theta energy: -62.799
Dist. restrs. and SS energy: 13.217 (S_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: 50
Temperature: 1.350000
Total energy: -915.817980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.817980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.651871 (E_RNA)
where:
Base-Base interactions energy: -639.033
where: short stacking energy: -246.956
Base-Backbone interact. energy: -0.958
local terms energy: -287.661079
where:
bonds (distance) C4'-P energy: -48.195
bonds (distance) P-C4' energy: -58.515
flat angles C4'-P-C4' energy: -72.552
flat angles P-C4'-P energy: -33.503
tors. eta vs tors. theta energy: -74.897
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: 6
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1303.796175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.796175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.300690 (E_RNA)
where:
Base-Base interactions energy: -934.695
where: short stacking energy: -365.442
Base-Backbone interact. energy: -2.912
local terms energy: -369.694040
where:
bonds (distance) C4'-P energy: -76.807
bonds (distance) P-C4' energy: -73.248
flat angles C4'-P-C4' energy: -77.632
flat angles P-C4'-P energy: -50.222
tors. eta vs tors. theta energy: -91.785
Dist. restrs. and SS energy: 3.505 (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: 2
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1259.652693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.652693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.309403 (E_RNA)
where:
Base-Base interactions energy: -902.163
where: short stacking energy: -361.204
Base-Backbone interact. energy: -1.321
local terms energy: -366.824948
where:
bonds (distance) C4'-P energy: -69.941
bonds (distance) P-C4' energy: -70.162
flat angles C4'-P-C4' energy: -79.104
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -101.286
Dist. restrs. and SS energy: 10.657 (S_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: 51
Temperature: 1.000000
Total energy: -1205.552621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.552621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.883730 (E_RNA)
where:
Base-Base interactions energy: -864.706
where: short stacking energy: -338.405
Base-Backbone interact. energy: -1.912
local terms energy: -351.265227
where:
bonds (distance) C4'-P energy: -64.959
bonds (distance) P-C4' energy: -68.322
flat angles C4'-P-C4' energy: -79.309
flat angles P-C4'-P energy: -49.365
tors. eta vs tors. theta energy: -89.310
Dist. restrs. and SS energy: 12.331 (S_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: 51
Temperature: 1.050000
Total energy: -1181.074798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.074798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.414929 (E_RNA)
where:
Base-Base interactions energy: -832.671
where: short stacking energy: -321.942
Base-Backbone interact. energy: -2.984
local terms energy: -350.759118
where:
bonds (distance) C4'-P energy: -62.590
bonds (distance) P-C4' energy: -63.202
flat angles C4'-P-C4' energy: -77.593
flat angles P-C4'-P energy: -56.069
tors. eta vs tors. theta energy: -91.305
Dist. restrs. and SS energy: 5.340 (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: 9
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1143.269599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.888264 (E_RNA)
where:
Base-Base interactions energy: -825.516
where: short stacking energy: -311.822
Base-Backbone interact. energy: -0.037
local terms energy: -321.335657
where:
bonds (distance) C4'-P energy: -56.114
bonds (distance) P-C4' energy: -74.040
flat angles C4'-P-C4' energy: -74.100
flat angles P-C4'-P energy: -43.523
tors. eta vs tors. theta energy: -73.559
Dist. restrs. and SS energy: 3.619 (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: 3
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1114.183505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.183505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.182583 (E_RNA)
where:
Base-Base interactions energy: -791.324
where: short stacking energy: -334.627
Base-Backbone interact. energy: -1.464
local terms energy: -336.395080
where:
bonds (distance) C4'-P energy: -58.558
bonds (distance) P-C4' energy: -64.009
flat angles C4'-P-C4' energy: -73.954
flat angles P-C4'-P energy: -56.051
tors. eta vs tors. theta energy: -83.822
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: 7, replica: 5
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -1081.520973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.520973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.564321 (E_RNA)
where:
Base-Base interactions energy: -758.380
where: short stacking energy: -290.080
Base-Backbone interact. energy: -1.949
local terms energy: -328.235945
where:
bonds (distance) C4'-P energy: -65.710
bonds (distance) P-C4' energy: -58.793
flat angles C4'-P-C4' energy: -73.623
flat angles P-C4'-P energy: -48.624
tors. eta vs tors. theta energy: -81.486
Dist. restrs. and SS energy: 7.043 (S_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: 51
Temperature: 1.250000
Total energy: -1073.923278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.923278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.991473 (E_RNA)
where:
Base-Base interactions energy: -798.787
where: short stacking energy: -306.733
Base-Backbone interact. energy: 1.003
local terms energy: -286.207699
where:
bonds (distance) C4'-P energy: -57.673
bonds (distance) P-C4' energy: -39.623
flat angles C4'-P-C4' energy: -67.197
flat angles P-C4'-P energy: -39.196
tors. eta vs tors. theta energy: -82.519
Dist. restrs. and SS energy: 10.068 (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: 10
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -925.191551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.472805 (E_RNA)
where:
Base-Base interactions energy: -670.414
where: short stacking energy: -261.935
Base-Backbone interact. energy: -2.475
local terms energy: -272.583402
where:
bonds (distance) C4'-P energy: -56.563
bonds (distance) P-C4' energy: -65.298
flat angles C4'-P-C4' energy: -47.642
flat angles P-C4'-P energy: -38.137
tors. eta vs tors. theta energy: -64.944
Dist. restrs. and SS energy: 20.281 (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: 4
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -923.686430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.822021 (E_RNA)
where:
Base-Base interactions energy: -658.842
where: short stacking energy: -249.093
Base-Backbone interact. energy: -1.112
local terms energy: -284.868131
where:
bonds (distance) C4'-P energy: -54.727
bonds (distance) P-C4' energy: -52.427
flat angles C4'-P-C4' energy: -69.266
flat angles P-C4'-P energy: -35.396
tors. eta vs tors. theta energy: -73.051
Dist. restrs. and SS energy: 21.136 (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: 6
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1309.245354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.245354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.352287 (E_RNA)
where:
Base-Base interactions energy: -949.612
where: short stacking energy: -375.645
Base-Backbone interact. energy: -1.842
local terms energy: -361.898135
where:
bonds (distance) C4'-P energy: -67.790
bonds (distance) P-C4' energy: -68.521
flat angles C4'-P-C4' energy: -80.983
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -93.769
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: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1254.094267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.955882 (E_RNA)
where:
Base-Base interactions energy: -896.004
where: short stacking energy: -335.264
Base-Backbone interact. energy: -1.119
local terms energy: -365.832611
where:
bonds (distance) C4'-P energy: -63.787
bonds (distance) P-C4' energy: -78.197
flat angles C4'-P-C4' energy: -66.731
flat angles P-C4'-P energy: -57.097
tors. eta vs tors. theta energy: -100.021
Dist. restrs. and SS energy: 8.862 (S_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: 52
Temperature: 1.000000
Total energy: -1203.723823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.723823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.914761 (E_RNA)
where:
Base-Base interactions energy: -854.875
where: short stacking energy: -351.310
Base-Backbone interact. energy: -0.936
local terms energy: -354.103731
where:
bonds (distance) C4'-P energy: -74.653
bonds (distance) P-C4' energy: -67.723
flat angles C4'-P-C4' energy: -78.647
flat angles P-C4'-P energy: -44.095
tors. eta vs tors. theta energy: -88.985
Dist. restrs. and SS energy: 6.191 (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: 52
Temperature: 1.050000
Total energy: -1178.305954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.305954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.697497 (E_RNA)
where:
Base-Base interactions energy: -818.956
where: short stacking energy: -332.351
Base-Backbone interact. energy: -1.941
local terms energy: -370.800199
where:
bonds (distance) C4'-P energy: -71.113
bonds (distance) P-C4' energy: -75.167
flat angles C4'-P-C4' energy: -85.302
flat angles P-C4'-P energy: -47.191
tors. eta vs tors. theta energy: -92.027
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: 5, replica: 9
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1157.861670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.861670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.123085 (E_RNA)
where:
Base-Base interactions energy: -830.206
where: short stacking energy: -311.822
Base-Backbone interact. energy: -0.182
local terms energy: -332.736053
where:
bonds (distance) C4'-P energy: -70.658
bonds (distance) P-C4' energy: -64.654
flat angles C4'-P-C4' energy: -75.781
flat angles P-C4'-P energy: -50.296
tors. eta vs tors. theta energy: -71.346
Dist. restrs. and SS energy: 5.261 (S_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: 52
Temperature: 1.150000
Total energy: -1088.456287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.456287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.426116 (E_RNA)
where:
Base-Base interactions energy: -773.606
where: short stacking energy: -298.424
Base-Backbone interact. energy: -0.659
local terms energy: -324.161575
where:
bonds (distance) C4'-P energy: -75.516
bonds (distance) P-C4' energy: -66.533
flat angles C4'-P-C4' energy: -69.323
flat angles P-C4'-P energy: -43.087
tors. eta vs tors. theta energy: -69.702
Dist. restrs. and SS energy: 9.970 (S_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: 52
Temperature: 1.200000
Total energy: -1090.718751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.718751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.463686 (E_RNA)
where:
Base-Base interactions energy: -798.351
where: short stacking energy: -306.509
Base-Backbone interact. energy: -1.093
local terms energy: -299.019372
where:
bonds (distance) C4'-P energy: -60.551
bonds (distance) P-C4' energy: -51.621
flat angles C4'-P-C4' energy: -65.694
flat angles P-C4'-P energy: -46.214
tors. eta vs tors. theta energy: -74.939
Dist. restrs. and SS energy: 7.745 (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: 7
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -1033.919781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.919781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.441834 (E_RNA)
where:
Base-Base interactions energy: -760.866
where: short stacking energy: -281.753
Base-Backbone interact. energy: -0.593
local terms energy: -281.983380
where:
bonds (distance) C4'-P energy: -47.529
bonds (distance) P-C4' energy: -52.814
flat angles C4'-P-C4' energy: -68.269
flat angles P-C4'-P energy: -40.017
tors. eta vs tors. theta energy: -73.355
Dist. restrs. and SS energy: 9.522 (S_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: 52
Temperature: 1.300000
Total energy: -919.300423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.300423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.305919 (E_RNA)
where:
Base-Base interactions energy: -649.751
where: short stacking energy: -261.777
Base-Backbone interact. energy: -0.856
local terms energy: -289.699049
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -57.301
flat angles C4'-P-C4' energy: -69.847
flat angles P-C4'-P energy: -40.238
tors. eta vs tors. theta energy: -66.470
Dist. restrs. and SS energy: 21.005 (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: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -921.592703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.592703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.934505 (E_RNA)
where:
Base-Base interactions energy: -653.848
where: short stacking energy: -256.869
Base-Backbone interact. energy: -2.197
local terms energy: -289.889357
where:
bonds (distance) C4'-P energy: -49.964
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -63.032
flat angles P-C4'-P energy: -38.176
tors. eta vs tors. theta energy: -75.645
Dist. restrs. and SS energy: 24.342 (S_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: 53
Temperature: 0.900000
Total energy: -1305.161267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.161267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.055780 (E_RNA)
where:
Base-Base interactions energy: -931.126
where: short stacking energy: -361.515
Base-Backbone interact. energy: -2.766
local terms energy: -375.163970
where:
bonds (distance) C4'-P energy: -77.382
bonds (distance) P-C4' energy: -65.333
flat angles C4'-P-C4' energy: -84.474
flat angles P-C4'-P energy: -52.220
tors. eta vs tors. theta energy: -95.756
Dist. restrs. and SS energy: 3.895 (S_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: 53
Temperature: 0.950000
Total energy: -1260.142684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.142684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.845335 (E_RNA)
where:
Base-Base interactions energy: -917.311
where: short stacking energy: -347.974
Base-Backbone interact. energy: -1.134
local terms energy: -352.400156
where:
bonds (distance) C4'-P energy: -70.504
bonds (distance) P-C4' energy: -64.366
flat angles C4'-P-C4' energy: -71.699
flat angles P-C4'-P energy: -44.172
tors. eta vs tors. theta energy: -101.659
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: 3, replica: 8
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1198.748892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.748892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.136025 (E_RNA)
where:
Base-Base interactions energy: -841.948
where: short stacking energy: -329.961
Base-Backbone interact. energy: 0.104
local terms energy: -364.291941
where:
bonds (distance) C4'-P energy: -69.064
bonds (distance) P-C4' energy: -74.961
flat angles C4'-P-C4' energy: -75.751
flat angles P-C4'-P energy: -57.489
tors. eta vs tors. theta energy: -87.027
Dist. restrs. and SS energy: 7.387 (S_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: 53
Temperature: 1.050000
Total energy: -1186.415264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.354868 (E_RNA)
where:
Base-Base interactions energy: -851.600
where: short stacking energy: -333.179
Base-Backbone interact. energy: -2.291
local terms energy: -335.463359
where:
bonds (distance) C4'-P energy: -61.551
bonds (distance) P-C4' energy: -66.962
flat angles C4'-P-C4' energy: -72.743
flat angles P-C4'-P energy: -48.353
tors. eta vs tors. theta energy: -85.854
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: 5, replica: 9
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1186.666952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.666952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.684890 (E_RNA)
where:
Base-Base interactions energy: -871.099
where: short stacking energy: -328.138
Base-Backbone interact. energy: 0.144
local terms energy: -321.730073
where:
bonds (distance) C4'-P energy: -56.111
bonds (distance) P-C4' energy: -67.410
flat angles C4'-P-C4' energy: -63.565
flat angles P-C4'-P energy: -44.695
tors. eta vs tors. theta energy: -89.949
Dist. restrs. and SS energy: 6.018 (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: 5
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1122.081767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.081767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.015458 (E_RNA)
where:
Base-Base interactions energy: -807.744
where: short stacking energy: -305.866
Base-Backbone interact. energy: -0.492
local terms energy: -323.779722
where:
bonds (distance) C4'-P energy: -60.391
bonds (distance) P-C4' energy: -69.020
flat angles C4'-P-C4' energy: -66.326
flat angles P-C4'-P energy: -46.413
tors. eta vs tors. theta energy: -81.630
Dist. restrs. and SS energy: 9.934 (S_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: 53
Temperature: 1.200000
Total energy: -1064.345125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.345125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.987838 (E_RNA)
where:
Base-Base interactions energy: -768.777
where: short stacking energy: -290.456
Base-Backbone interact. energy: -3.233
local terms energy: -302.977480
where:
bonds (distance) C4'-P energy: -63.000
bonds (distance) P-C4' energy: -66.088
flat angles C4'-P-C4' energy: -59.265
flat angles P-C4'-P energy: -37.235
tors. eta vs tors. theta energy: -77.388
Dist. restrs. and SS energy: 10.643 (S_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: 53
Temperature: 1.250000
Total energy: -1075.960815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.960815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.571538 (E_RNA)
where:
Base-Base interactions energy: -769.108
where: short stacking energy: -296.286
Base-Backbone interact. energy: -1.203
local terms energy: -315.261108
where:
bonds (distance) C4'-P energy: -52.007
bonds (distance) P-C4' energy: -60.957
flat angles C4'-P-C4' energy: -68.366
flat angles P-C4'-P energy: -45.474
tors. eta vs tors. theta energy: -88.457
Dist. restrs. and SS energy: 9.611 (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: 10
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -975.031566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.031566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.591248 (E_RNA)
where:
Base-Base interactions energy: -695.801
where: short stacking energy: -306.848
Base-Backbone interact. energy: 6.546
local terms energy: -300.335538
where:
bonds (distance) C4'-P energy: -57.336
bonds (distance) P-C4' energy: -65.123
flat angles C4'-P-C4' energy: -62.502
flat angles P-C4'-P energy: -33.282
tors. eta vs tors. theta energy: -82.092
Dist. restrs. and SS energy: 14.560 (S_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: 53
Temperature: 1.350000
Total energy: -906.506516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.506516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.580306 (E_RNA)
where:
Base-Base interactions energy: -651.147
where: short stacking energy: -256.702
Base-Backbone interact. energy: -4.038
local terms energy: -274.394687
where:
bonds (distance) C4'-P energy: -58.041
bonds (distance) P-C4' energy: -40.714
flat angles C4'-P-C4' energy: -76.049
flat angles P-C4'-P energy: -29.461
tors. eta vs tors. theta energy: -70.130
Dist. restrs. and SS energy: 23.074 (S_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: 54
Temperature: 0.900000
Total energy: -1330.163666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.163666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.410524 (E_RNA)
where:
Base-Base interactions energy: -972.711
where: short stacking energy: -373.452
Base-Backbone interact. energy: -0.786
local terms energy: -358.914465
where:
bonds (distance) C4'-P energy: -63.648
bonds (distance) P-C4' energy: -79.392
flat angles C4'-P-C4' energy: -74.203
flat angles P-C4'-P energy: -45.431
tors. eta vs tors. theta energy: -96.241
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: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1245.550056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.550056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.948757 (E_RNA)
where:
Base-Base interactions energy: -902.401
where: short stacking energy: -367.081
Base-Backbone interact. energy: -2.255
local terms energy: -353.292685
where:
bonds (distance) C4'-P energy: -62.167
bonds (distance) P-C4' energy: -60.599
flat angles C4'-P-C4' energy: -75.708
flat angles P-C4'-P energy: -54.528
tors. eta vs tors. theta energy: -100.291
Dist. restrs. and SS energy: 12.399 (S_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: 54
Temperature: 1.000000
Total energy: -1181.260955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.260955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.238968 (E_RNA)
where:
Base-Base interactions energy: -834.099
where: short stacking energy: -325.271
Base-Backbone interact. energy: -1.612
local terms energy: -350.528154
where:
bonds (distance) C4'-P energy: -76.439
bonds (distance) P-C4' energy: -70.591
flat angles C4'-P-C4' energy: -66.611
flat angles P-C4'-P energy: -49.245
tors. eta vs tors. theta energy: -87.642
Dist. restrs. and SS energy: 4.978 (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: 1
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1175.380259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.380259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.260582 (E_RNA)
where:
Base-Base interactions energy: -854.587
where: short stacking energy: -340.429
Base-Backbone interact. energy: 0.451
local terms energy: -330.124942
where:
bonds (distance) C4'-P energy: -66.162
bonds (distance) P-C4' energy: -58.473
flat angles C4'-P-C4' energy: -74.076
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -86.935
Dist. restrs. and SS energy: 8.880 (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: 5
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1118.058154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.058154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.057630 (E_RNA)
where:
Base-Base interactions energy: -803.268
where: short stacking energy: -321.996
Base-Backbone interact. energy: -1.396
local terms energy: -326.394007
where:
bonds (distance) C4'-P energy: -51.665
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -75.008
flat angles P-C4'-P energy: -39.557
tors. eta vs tors. theta energy: -88.608
Dist. restrs. and SS energy: 12.999 (S_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: 54
Temperature: 1.150000
Total energy: -1114.883012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.883012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.873783 (E_RNA)
where:
Base-Base interactions energy: -815.261
where: short stacking energy: -333.139
Base-Backbone interact. energy: -1.861
local terms energy: -305.751768
where:
bonds (distance) C4'-P energy: -47.636
bonds (distance) P-C4' energy: -60.134
flat angles C4'-P-C4' energy: -76.032
flat angles P-C4'-P energy: -36.109
tors. eta vs tors. theta energy: -85.840
Dist. restrs. and SS energy: 7.991 (S_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: 54
Temperature: 1.200000
Total energy: -1069.899624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.899624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.279016 (E_RNA)
where:
Base-Base interactions energy: -769.707
where: short stacking energy: -292.950
Base-Backbone interact. energy: -2.960
local terms energy: -303.611983
where:
bonds (distance) C4'-P energy: -62.061
bonds (distance) P-C4' energy: -58.396
flat angles C4'-P-C4' energy: -66.722
flat angles P-C4'-P energy: -36.469
tors. eta vs tors. theta energy: -79.965
Dist. restrs. and SS energy: 6.379 (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: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -1049.766666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.766666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.218705 (E_RNA)
where:
Base-Base interactions energy: -776.555
where: short stacking energy: -316.079
Base-Backbone interact. energy: 0.377
local terms energy: -285.040619
where:
bonds (distance) C4'-P energy: -33.837
bonds (distance) P-C4' energy: -54.895
flat angles C4'-P-C4' energy: -74.787
flat angles P-C4'-P energy: -33.702
tors. eta vs tors. theta energy: -87.820
Dist. restrs. and SS energy: 11.452 (S_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: 54
Temperature: 1.300000
Total energy: -984.614445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.614445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.482776 (E_RNA)
where:
Base-Base interactions energy: -715.987
where: short stacking energy: -267.817
Base-Backbone interact. energy: -1.869
local terms energy: -284.626506
where:
bonds (distance) C4'-P energy: -63.080
bonds (distance) P-C4' energy: -50.518
flat angles C4'-P-C4' energy: -69.894
flat angles P-C4'-P energy: -34.354
tors. eta vs tors. theta energy: -66.779
Dist. restrs. and SS energy: 17.868 (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: 4
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -868.956475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.956475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.533756 (E_RNA)
where:
Base-Base interactions energy: -622.630
where: short stacking energy: -236.761
Base-Backbone interact. energy: -2.145
local terms energy: -271.758840
where:
bonds (distance) C4'-P energy: -59.262
bonds (distance) P-C4' energy: -58.419
flat angles C4'-P-C4' energy: -61.272
flat angles P-C4'-P energy: -29.857
tors. eta vs tors. theta energy: -62.948
Dist. restrs. and SS energy: 27.577 (S_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: 55
Temperature: 0.900000
Total energy: -1310.615167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.615167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.659978 (E_RNA)
where:
Base-Base interactions energy: -960.328
where: short stacking energy: -383.149
Base-Backbone interact. energy: -0.202
local terms energy: -354.130397
where:
bonds (distance) C4'-P energy: -68.157
bonds (distance) P-C4' energy: -75.032
flat angles C4'-P-C4' energy: -74.077
flat angles P-C4'-P energy: -38.596
tors. eta vs tors. theta energy: -98.269
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: 2, replica: 8
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1233.951760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.951760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.166138 (E_RNA)
where:
Base-Base interactions energy: -909.674
where: short stacking energy: -362.162
Base-Backbone interact. energy: 7.399
local terms energy: -338.891489
where:
bonds (distance) C4'-P energy: -72.129
bonds (distance) P-C4' energy: -68.463
flat angles C4'-P-C4' energy: -74.050
flat angles P-C4'-P energy: -35.224
tors. eta vs tors. theta energy: -89.026
Dist. restrs. and SS energy: 7.214 (S_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: 55
Temperature: 1.000000
Total energy: -1229.061897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.061897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.718087 (E_RNA)
where:
Base-Base interactions energy: -865.363
where: short stacking energy: -332.039
Base-Backbone interact. energy: -1.202
local terms energy: -369.152804
where:
bonds (distance) C4'-P energy: -67.050
bonds (distance) P-C4' energy: -75.833
flat angles C4'-P-C4' energy: -78.735
flat angles P-C4'-P energy: -47.901
tors. eta vs tors. theta energy: -99.634
Dist. restrs. and SS energy: 6.656 (S_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: 55
Temperature: 1.050000
Total energy: -1186.117333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.117333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.182975 (E_RNA)
where:
Base-Base interactions energy: -846.446
where: short stacking energy: -323.860
Base-Backbone interact. energy: 1.472
local terms energy: -346.209204
where:
bonds (distance) C4'-P energy: -68.402
bonds (distance) P-C4' energy: -62.473
flat angles C4'-P-C4' energy: -79.774
flat angles P-C4'-P energy: -57.093
tors. eta vs tors. theta energy: -78.468
Dist. restrs. and SS energy: 5.066 (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: 5
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1154.180376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.180376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.356387 (E_RNA)
where:
Base-Base interactions energy: -825.227
where: short stacking energy: -314.924
Base-Backbone interact. energy: -0.917
local terms energy: -334.211980
where:
bonds (distance) C4'-P energy: -68.136
bonds (distance) P-C4' energy: -70.388
flat angles C4'-P-C4' energy: -69.625
flat angles P-C4'-P energy: -44.283
tors. eta vs tors. theta energy: -81.781
Dist. restrs. and SS energy: 6.176 (S_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: 55
Temperature: 1.150000
Total energy: -1120.528839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.528839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.963923 (E_RNA)
where:
Base-Base interactions energy: -805.266
where: short stacking energy: -326.442
Base-Backbone interact. energy: -2.836
local terms energy: -321.862028
where:
bonds (distance) C4'-P energy: -63.644
bonds (distance) P-C4' energy: -59.972
flat angles C4'-P-C4' energy: -74.523
flat angles P-C4'-P energy: -42.501
tors. eta vs tors. theta energy: -81.222
Dist. restrs. and SS energy: 9.435 (S_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: 55
Temperature: 1.200000
Total energy: -1104.228562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.228562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.200515 (E_RNA)
where:
Base-Base interactions energy: -793.519
where: short stacking energy: -318.081
Base-Backbone interact. energy: -1.353
local terms energy: -317.328203
where:
bonds (distance) C4'-P energy: -57.467
bonds (distance) P-C4' energy: -58.529
flat angles C4'-P-C4' energy: -67.982
flat angles P-C4'-P energy: -45.827
tors. eta vs tors. theta energy: -87.523
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: 10
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -980.840895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.840895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.158191 (E_RNA)
where:
Base-Base interactions energy: -715.721
where: short stacking energy: -284.278
Base-Backbone interact. energy: 0.606
local terms energy: -279.043079
where:
bonds (distance) C4'-P energy: -62.843
bonds (distance) P-C4' energy: -65.139
flat angles C4'-P-C4' energy: -57.459
flat angles P-C4'-P energy: -32.268
tors. eta vs tors. theta energy: -61.334
Dist. restrs. and SS energy: 13.317 (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: 3
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -980.551782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.551782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.892579 (E_RNA)
where:
Base-Base interactions energy: -706.120
where: short stacking energy: -253.501
Base-Backbone interact. energy: -2.822
local terms energy: -288.950645
where:
bonds (distance) C4'-P energy: -54.592
bonds (distance) P-C4' energy: -62.985
flat angles C4'-P-C4' energy: -62.863
flat angles P-C4'-P energy: -48.054
tors. eta vs tors. theta energy: -60.457
Dist. restrs. and SS energy: 17.341 (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: 55
Temperature: 1.350000
Total energy: -833.404786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.404786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.170469 (E_RNA)
where:
Base-Base interactions energy: -616.134
where: short stacking energy: -230.793
Base-Backbone interact. energy: -1.820
local terms energy: -235.216020
where:
bonds (distance) C4'-P energy: -50.562
bonds (distance) P-C4' energy: -51.731
flat angles C4'-P-C4' energy: -48.515
flat angles P-C4'-P energy: -36.766
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 19.766 (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: 6
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1315.415294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.415294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.701097 (E_RNA)
where:
Base-Base interactions energy: -930.164
where: short stacking energy: -360.970
Base-Backbone interact. energy: -2.468
local terms energy: -386.069155
where:
bonds (distance) C4'-P energy: -77.550
bonds (distance) P-C4' energy: -77.437
flat angles C4'-P-C4' energy: -87.297
flat angles P-C4'-P energy: -52.365
tors. eta vs tors. theta energy: -91.421
Dist. restrs. and SS energy: 3.286 (S_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: 56
Temperature: 0.950000
Total energy: -1240.926363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.926363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.465538 (E_RNA)
where:
Base-Base interactions energy: -883.751
where: short stacking energy: -341.392
Base-Backbone interact. energy: -0.820
local terms energy: -359.894143
where:
bonds (distance) C4'-P energy: -73.509
bonds (distance) P-C4' energy: -70.444
flat angles C4'-P-C4' energy: -80.107
flat angles P-C4'-P energy: -47.879
tors. eta vs tors. theta energy: -87.955
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: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1213.769769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.769769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.172041 (E_RNA)
where:
Base-Base interactions energy: -855.009
where: short stacking energy: -339.644
Base-Backbone interact. energy: -0.650
local terms energy: -364.513311
where:
bonds (distance) C4'-P energy: -70.589
bonds (distance) P-C4' energy: -65.948
flat angles C4'-P-C4' energy: -81.677
flat angles P-C4'-P energy: -53.693
tors. eta vs tors. theta energy: -92.606
Dist. restrs. and SS energy: 6.402 (S_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: 56
Temperature: 1.050000
Total energy: -1198.851298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.851298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.340673 (E_RNA)
where:
Base-Base interactions energy: -862.440
where: short stacking energy: -328.460
Base-Backbone interact. energy: 0.484
local terms energy: -342.384184
where:
bonds (distance) C4'-P energy: -56.134
bonds (distance) P-C4' energy: -75.713
flat angles C4'-P-C4' energy: -81.837
flat angles P-C4'-P energy: -46.973
tors. eta vs tors. theta energy: -81.727
Dist. restrs. and SS energy: 5.489 (S_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: -1163.426381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.426381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.701517 (E_RNA)
where:
Base-Base interactions energy: -829.324
where: short stacking energy: -322.640
Base-Backbone interact. energy: -1.591
local terms energy: -339.786903
where:
bonds (distance) C4'-P energy: -65.347
bonds (distance) P-C4' energy: -66.566
flat angles C4'-P-C4' energy: -67.278
flat angles P-C4'-P energy: -50.451
tors. eta vs tors. theta energy: -90.144
Dist. restrs. and SS energy: 7.275 (S_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: -1111.889573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.889573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.371675 (E_RNA)
where:
Base-Base interactions energy: -815.301
where: short stacking energy: -313.347
Base-Backbone interact. energy: -2.242
local terms energy: -309.828297
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -61.226
flat angles C4'-P-C4' energy: -69.646
flat angles P-C4'-P energy: -31.351
tors. eta vs tors. theta energy: -79.769
Dist. restrs. and SS energy: 15.482 (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: 7
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1126.374997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.374997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.383831 (E_RNA)
where:
Base-Base interactions energy: -832.817
where: short stacking energy: -328.998
Base-Backbone interact. energy: -0.984
local terms energy: -304.583289
where:
bonds (distance) C4'-P energy: -48.836
bonds (distance) P-C4' energy: -50.628
flat angles C4'-P-C4' energy: -62.773
flat angles P-C4'-P energy: -50.595
tors. eta vs tors. theta energy: -91.752
Dist. restrs. and SS energy: 12.009 (S_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: 56
Temperature: 1.250000
Total energy: -995.339990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.262645 (E_RNA)
where:
Base-Base interactions energy: -706.881
where: short stacking energy: -279.606
Base-Backbone interact. energy: 8.075
local terms energy: -314.456779
where:
bonds (distance) C4'-P energy: -63.758
bonds (distance) P-C4' energy: -60.431
flat angles C4'-P-C4' energy: -68.235
flat angles P-C4'-P energy: -43.656
tors. eta vs tors. theta energy: -78.377
Dist. restrs. and SS energy: 17.923 (S_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: -960.066740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.066740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.201381 (E_RNA)
where:
Base-Base interactions energy: -699.929
where: short stacking energy: -252.025
Base-Backbone interact. energy: -0.388
local terms energy: -274.883933
where:
bonds (distance) C4'-P energy: -70.663
bonds (distance) P-C4' energy: -57.627
flat angles C4'-P-C4' energy: -53.920
flat angles P-C4'-P energy: -26.859
tors. eta vs tors. theta energy: -65.815
Dist. restrs. and SS energy: 15.135 (S_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: 56
Temperature: 1.350000
Total energy: -903.706864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.706864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.924314 (E_RNA)
where:
Base-Base interactions energy: -659.407
where: short stacking energy: -260.570
Base-Backbone interact. energy: -3.150
local terms energy: -258.367231
where:
bonds (distance) C4'-P energy: -50.019
bonds (distance) P-C4' energy: -51.721
flat angles C4'-P-C4' energy: -55.459
flat angles P-C4'-P energy: -35.997
tors. eta vs tors. theta energy: -65.170
Dist. restrs. and SS energy: 17.217 (S_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: 57
Temperature: 0.900000
Total energy: -1310.148790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.148790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.103567 (E_RNA)
where:
Base-Base interactions energy: -951.834
where: short stacking energy: -369.941
Base-Backbone interact. energy: -1.559
local terms energy: -359.710719
where:
bonds (distance) C4'-P energy: -68.101
bonds (distance) P-C4' energy: -70.142
flat angles C4'-P-C4' energy: -84.150
flat angles P-C4'-P energy: -41.496
tors. eta vs tors. theta energy: -95.822
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: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1224.783597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.001306 (E_RNA)
where:
Base-Base interactions energy: -890.556
where: short stacking energy: -355.665
Base-Backbone interact. energy: -0.759
local terms energy: -340.685912
where:
bonds (distance) C4'-P energy: -66.474
bonds (distance) P-C4' energy: -64.060
flat angles C4'-P-C4' energy: -72.104
flat angles P-C4'-P energy: -45.917
tors. eta vs tors. theta energy: -92.130
Dist. restrs. and SS energy: 7.218 (S_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: 57
Temperature: 1.000000
Total energy: -1203.723593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.723593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.567150 (E_RNA)
where:
Base-Base interactions energy: -858.982
where: short stacking energy: -350.557
Base-Backbone interact. energy: 1.243
local terms energy: -360.828233
where:
bonds (distance) C4'-P energy: -72.802
bonds (distance) P-C4' energy: -67.868
flat angles C4'-P-C4' energy: -78.909
flat angles P-C4'-P energy: -48.008
tors. eta vs tors. theta energy: -93.241
Dist. restrs. and SS energy: 14.844 (S_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: 57
Temperature: 1.050000
Total energy: -1172.394778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.394778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.940486 (E_RNA)
where:
Base-Base interactions energy: -822.768
where: short stacking energy: -327.336
Base-Backbone interact. energy: -0.808
local terms energy: -357.364318
where:
bonds (distance) C4'-P energy: -65.332
bonds (distance) P-C4' energy: -73.526
flat angles C4'-P-C4' energy: -76.556
flat angles P-C4'-P energy: -50.974
tors. eta vs tors. theta energy: -90.977
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: 5, replica: 1
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1167.471144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.330219 (E_RNA)
where:
Base-Base interactions energy: -834.979
where: short stacking energy: -330.184
Base-Backbone interact. energy: -1.541
local terms energy: -335.811048
where:
bonds (distance) C4'-P energy: -54.024
bonds (distance) P-C4' energy: -75.596
flat angles C4'-P-C4' energy: -71.642
flat angles P-C4'-P energy: -50.665
tors. eta vs tors. theta energy: -83.883
Dist. restrs. and SS energy: 4.859 (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: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1133.019908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.019908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.733346 (E_RNA)
where:
Base-Base interactions energy: -834.413
where: short stacking energy: -348.028
Base-Backbone interact. energy: 0.788
local terms energy: -311.108608
where:
bonds (distance) C4'-P energy: -60.397
bonds (distance) P-C4' energy: -61.806
flat angles C4'-P-C4' energy: -52.892
flat angles P-C4'-P energy: -44.440
tors. eta vs tors. theta energy: -91.572
Dist. restrs. and SS energy: 11.713 (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: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -1095.651919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.651919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.599896 (E_RNA)
where:
Base-Base interactions energy: -770.046
where: short stacking energy: -298.133
Base-Backbone interact. energy: -2.502
local terms energy: -334.052441
where:
bonds (distance) C4'-P energy: -72.699
bonds (distance) P-C4' energy: -66.927
flat angles C4'-P-C4' energy: -65.804
flat angles P-C4'-P energy: -43.442
tors. eta vs tors. theta energy: -85.180
Dist. restrs. and SS energy: 10.948 (S_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: 57
Temperature: 1.250000
Total energy: -1001.272504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.272504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.564511 (E_RNA)
where:
Base-Base interactions energy: -727.386
where: short stacking energy: -290.638
Base-Backbone interact. energy: 4.198
local terms energy: -286.375807
where:
bonds (distance) C4'-P energy: -61.871
bonds (distance) P-C4' energy: -60.044
flat angles C4'-P-C4' energy: -56.075
flat angles P-C4'-P energy: -36.795
tors. eta vs tors. theta energy: -71.590
Dist. restrs. and SS energy: 8.292 (S_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: 57
Temperature: 1.300000
Total energy: -959.774743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.774743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.021915 (E_RNA)
where:
Base-Base interactions energy: -701.670
where: short stacking energy: -278.765
Base-Backbone interact. energy: 3.541
local terms energy: -279.892992
where:
bonds (distance) C4'-P energy: -57.585
bonds (distance) P-C4' energy: -63.584
flat angles C4'-P-C4' energy: -54.483
flat angles P-C4'-P energy: -43.721
tors. eta vs tors. theta energy: -60.521
Dist. restrs. and SS energy: 18.247 (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: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -900.149248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.149248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.746129 (E_RNA)
where:
Base-Base interactions energy: -634.452
where: short stacking energy: -234.817
Base-Backbone interact. energy: -1.213
local terms energy: -280.081203
where:
bonds (distance) C4'-P energy: -60.454
bonds (distance) P-C4' energy: -61.498
flat angles C4'-P-C4' energy: -63.223
flat angles P-C4'-P energy: -31.373
tors. eta vs tors. theta energy: -63.533
Dist. restrs. and SS energy: 15.597 (S_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: -1259.613156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.613156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.926018 (E_RNA)
where:
Base-Base interactions energy: -889.546
where: short stacking energy: -352.635
Base-Backbone interact. energy: -0.252
local terms energy: -376.128024
where:
bonds (distance) C4'-P energy: -76.086
bonds (distance) P-C4' energy: -66.867
flat angles C4'-P-C4' energy: -82.309
flat angles P-C4'-P energy: -53.918
tors. eta vs tors. theta energy: -96.948
Dist. restrs. and SS energy: 6.313 (S_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: 58
Temperature: 0.950000
Total energy: -1294.021124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.021124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.806812 (E_RNA)
where:
Base-Base interactions energy: -934.157
where: short stacking energy: -370.582
Base-Backbone interact. energy: -1.092
local terms energy: -361.558142
where:
bonds (distance) C4'-P energy: -69.888
bonds (distance) P-C4' energy: -75.259
flat angles C4'-P-C4' energy: -79.495
flat angles P-C4'-P energy: -45.905
tors. eta vs tors. theta energy: -91.011
Dist. restrs. and SS energy: 2.786 (S_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: 58
Temperature: 1.000000
Total energy: -1208.012906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.012906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.983289 (E_RNA)
where:
Base-Base interactions energy: -861.112
where: short stacking energy: -341.597
Base-Backbone interact. energy: -1.758
local terms energy: -352.113053
where:
bonds (distance) C4'-P energy: -70.514
bonds (distance) P-C4' energy: -68.296
flat angles C4'-P-C4' energy: -71.066
flat angles P-C4'-P energy: -51.626
tors. eta vs tors. theta energy: -90.611
Dist. restrs. and SS energy: 6.970 (S_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: 58
Temperature: 1.050000
Total energy: -1182.828685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.828685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.968137 (E_RNA)
where:
Base-Base interactions energy: -845.810
where: short stacking energy: -336.575
Base-Backbone interact. energy: -1.685
local terms energy: -342.473464
where:
bonds (distance) C4'-P energy: -72.158
bonds (distance) P-C4' energy: -63.787
flat angles C4'-P-C4' energy: -71.468
flat angles P-C4'-P energy: -40.870
tors. eta vs tors. theta energy: -94.191
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: 5, replica: 1
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1162.037587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.037587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.364710 (E_RNA)
where:
Base-Base interactions energy: -833.221
where: short stacking energy: -307.367
Base-Backbone interact. energy: -1.093
local terms energy: -330.050400
where:
bonds (distance) C4'-P energy: -68.935
bonds (distance) P-C4' energy: -62.242
flat angles C4'-P-C4' energy: -71.823
flat angles P-C4'-P energy: -47.858
tors. eta vs tors. theta energy: -79.193
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: 6, replica: 7
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1133.680689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.669049 (E_RNA)
where:
Base-Base interactions energy: -819.180
where: short stacking energy: -312.939
Base-Backbone interact. energy: 0.147
local terms energy: -328.635830
where:
bonds (distance) C4'-P energy: -64.980
bonds (distance) P-C4' energy: -67.754
flat angles C4'-P-C4' energy: -67.190
flat angles P-C4'-P energy: -44.250
tors. eta vs tors. theta energy: -84.462
Dist. restrs. and SS energy: 13.988 (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: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -1139.017842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.017842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.480100 (E_RNA)
where:
Base-Base interactions energy: -812.512
where: short stacking energy: -309.161
Base-Backbone interact. energy: -2.342
local terms energy: -329.626592
where:
bonds (distance) C4'-P energy: -72.836
bonds (distance) P-C4' energy: -71.613
flat angles C4'-P-C4' energy: -60.701
flat angles P-C4'-P energy: -46.531
tors. eta vs tors. theta energy: -77.946
Dist. restrs. and SS energy: 5.462 (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: 3
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -1030.483372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.483372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.322471 (E_RNA)
where:
Base-Base interactions energy: -730.219
where: short stacking energy: -281.134
Base-Backbone interact. energy: -1.969
local terms energy: -318.135105
where:
bonds (distance) C4'-P energy: -55.577
bonds (distance) P-C4' energy: -69.641
flat angles C4'-P-C4' energy: -69.013
flat angles P-C4'-P energy: -53.444
tors. eta vs tors. theta energy: -70.460
Dist. restrs. and SS energy: 19.839 (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: 4
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -973.551342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.551342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.298124 (E_RNA)
where:
Base-Base interactions energy: -704.365
where: short stacking energy: -262.230
Base-Backbone interact. energy: -0.637
local terms energy: -281.296346
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -48.873
flat angles C4'-P-C4' energy: -71.261
flat angles P-C4'-P energy: -35.092
tors. eta vs tors. theta energy: -73.993
Dist. restrs. and SS energy: 12.747 (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: 10
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -905.018045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.018045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.046727 (E_RNA)
where:
Base-Base interactions energy: -646.191
where: short stacking energy: -242.073
Base-Backbone interact. energy: 1.238
local terms energy: -277.093632
where:
bonds (distance) C4'-P energy: -59.153
bonds (distance) P-C4' energy: -60.041
flat angles C4'-P-C4' energy: -66.642
flat angles P-C4'-P energy: -40.962
tors. eta vs tors. theta energy: -50.295
Dist. restrs. and SS energy: 17.029 (S_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: -1258.551841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.551841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.185357 (E_RNA)
where:
Base-Base interactions energy: -912.854
where: short stacking energy: -366.711
Base-Backbone interact. energy: -2.430
local terms energy: -349.902005
where:
bonds (distance) C4'-P energy: -62.937
bonds (distance) P-C4' energy: -71.555
flat angles C4'-P-C4' energy: -74.881
flat angles P-C4'-P energy: -43.058
tors. eta vs tors. theta energy: -97.471
Dist. restrs. and SS energy: 6.634 (S_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: 59
Temperature: 0.950000
Total energy: -1289.271055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.271055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.968437 (E_RNA)
where:
Base-Base interactions energy: -926.119
where: short stacking energy: -349.657
Base-Backbone interact. energy: -0.869
local terms energy: -365.980644
where:
bonds (distance) C4'-P energy: -72.476
bonds (distance) P-C4' energy: -78.301
flat angles C4'-P-C4' energy: -79.981
flat angles P-C4'-P energy: -41.858
tors. eta vs tors. theta energy: -93.363
Dist. restrs. and SS energy: 3.697 (S_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: 59
Temperature: 1.000000
Total energy: -1241.149569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.149569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.657962 (E_RNA)
where:
Base-Base interactions energy: -887.327
where: short stacking energy: -347.587
Base-Backbone interact. energy: -0.355
local terms energy: -360.976782
where:
bonds (distance) C4'-P energy: -66.469
bonds (distance) P-C4' energy: -69.319
flat angles C4'-P-C4' energy: -71.673
flat angles P-C4'-P energy: -52.656
tors. eta vs tors. theta energy: -100.860
Dist. restrs. and SS energy: 7.508 (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: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1175.809625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.515081 (E_RNA)
where:
Base-Base interactions energy: -847.756
where: short stacking energy: -320.516
Base-Backbone interact. energy: 0.055
local terms energy: -330.814578
where:
bonds (distance) C4'-P energy: -74.601
bonds (distance) P-C4' energy: -56.938
flat angles C4'-P-C4' energy: -77.636
flat angles P-C4'-P energy: -40.277
tors. eta vs tors. theta energy: -81.361
Dist. restrs. and SS energy: 2.705 (S_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: 59
Temperature: 1.100000
Total energy: -1129.820180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.820180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.166950 (E_RNA)
where:
Base-Base interactions energy: -798.316
where: short stacking energy: -321.061
Base-Backbone interact. energy: -0.819
local terms energy: -342.032286
where:
bonds (distance) C4'-P energy: -60.660
bonds (distance) P-C4' energy: -72.952
flat angles C4'-P-C4' energy: -67.569
flat angles P-C4'-P energy: -46.143
tors. eta vs tors. theta energy: -94.709
Dist. restrs. and SS energy: 11.347 (S_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: 59
Temperature: 1.150000
Total energy: -1135.201990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.201990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.223327 (E_RNA)
where:
Base-Base interactions energy: -817.111
where: short stacking energy: -330.284
Base-Backbone interact. energy: -1.932
local terms energy: -324.180812
where:
bonds (distance) C4'-P energy: -52.865
bonds (distance) P-C4' energy: -62.755
flat angles C4'-P-C4' energy: -63.471
flat angles P-C4'-P energy: -53.497
tors. eta vs tors. theta energy: -91.593
Dist. restrs. and SS energy: 8.021 (S_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: 59
Temperature: 1.200000
Total energy: -1093.521397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.521397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.783801 (E_RNA)
where:
Base-Base interactions energy: -790.648
where: short stacking energy: -321.013
Base-Backbone interact. energy: -1.320
local terms energy: -311.815289
where:
bonds (distance) C4'-P energy: -69.296
bonds (distance) P-C4' energy: -64.095
flat angles C4'-P-C4' energy: -61.895
flat angles P-C4'-P energy: -35.558
tors. eta vs tors. theta energy: -80.972
Dist. restrs. and SS energy: 10.262 (S_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: 59
Temperature: 1.250000
Total energy: -1001.896655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.896655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.264309 (E_RNA)
where:
Base-Base interactions energy: -726.163
where: short stacking energy: -270.704
Base-Backbone interact. energy: 0.058
local terms energy: -286.159587
where:
bonds (distance) C4'-P energy: -50.275
bonds (distance) P-C4' energy: -56.035
flat angles C4'-P-C4' energy: -61.815
flat angles P-C4'-P energy: -43.425
tors. eta vs tors. theta energy: -74.609
Dist. restrs. and SS energy: 10.368 (S_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: 59
Temperature: 1.300000
Total energy: -992.699291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.699291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.399170 (E_RNA)
where:
Base-Base interactions energy: -737.169
where: short stacking energy: -304.014
Base-Backbone interact. energy: 0.169
local terms energy: -270.398708
where:
bonds (distance) C4'-P energy: -57.202
bonds (distance) P-C4' energy: -46.967
flat angles C4'-P-C4' energy: -71.854
flat angles P-C4'-P energy: -26.521
tors. eta vs tors. theta energy: -67.855
Dist. restrs. and SS energy: 14.700 (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: 10
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -927.416884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.416884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.654182 (E_RNA)
where:
Base-Base interactions energy: -674.525
where: short stacking energy: -265.739
Base-Backbone interact. energy: 0.573
local terms energy: -274.702063
where:
bonds (distance) C4'-P energy: -63.604
bonds (distance) P-C4' energy: -56.760
flat angles C4'-P-C4' energy: -71.602
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -57.251
Dist. restrs. and SS energy: 21.237 (S_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: -1255.180622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.180622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.737558 (E_RNA)
where:
Base-Base interactions energy: -891.348
where: short stacking energy: -356.025
Base-Backbone interact. energy: -0.190
local terms energy: -366.198650
where:
bonds (distance) C4'-P energy: -73.998
bonds (distance) P-C4' energy: -77.066
flat angles C4'-P-C4' energy: -77.035
flat angles P-C4'-P energy: -41.061
tors. eta vs tors. theta energy: -97.039
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: 2, replica: 6
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1292.009852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.009852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.481257 (E_RNA)
where:
Base-Base interactions energy: -929.268
where: short stacking energy: -367.140
Base-Backbone interact. energy: 0.386
local terms energy: -366.599386
where:
bonds (distance) C4'-P energy: -75.728
bonds (distance) P-C4' energy: -73.511
flat angles C4'-P-C4' energy: -74.337
flat angles P-C4'-P energy: -48.106
tors. eta vs tors. theta energy: -94.917
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: 3, replica: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1248.078176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.078176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.959067 (E_RNA)
where:
Base-Base interactions energy: -895.194
where: short stacking energy: -347.599
Base-Backbone interact. energy: -1.653
local terms energy: -354.111603
where:
bonds (distance) C4'-P energy: -60.956
bonds (distance) P-C4' energy: -71.847
flat angles C4'-P-C4' energy: -75.073
flat angles P-C4'-P energy: -51.640
tors. eta vs tors. theta energy: -94.596
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: 1
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1175.973307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.973307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.802528 (E_RNA)
where:
Base-Base interactions energy: -836.654
where: short stacking energy: -318.815
Base-Backbone interact. energy: -0.414
local terms energy: -343.734765
where:
bonds (distance) C4'-P energy: -64.051
bonds (distance) P-C4' energy: -73.521
flat angles C4'-P-C4' energy: -77.325
flat angles P-C4'-P energy: -51.052
tors. eta vs tors. theta energy: -77.785
Dist. restrs. and SS energy: 4.829 (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: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1201.448068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.448068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.295725 (E_RNA)
where:
Base-Base interactions energy: -854.807
where: short stacking energy: -335.185
Base-Backbone interact. energy: 0.142
local terms energy: -352.630960
where:
bonds (distance) C4'-P energy: -62.433
bonds (distance) P-C4' energy: -73.777
flat angles C4'-P-C4' energy: -67.832
flat angles P-C4'-P energy: -48.634
tors. eta vs tors. theta energy: -99.956
Dist. restrs. and SS energy: 5.848 (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: 2
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1113.334566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.334566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.041538 (E_RNA)
where:
Base-Base interactions energy: -825.578
where: short stacking energy: -315.802
Base-Backbone interact. energy: -1.987
local terms energy: -294.476900
where:
bonds (distance) C4'-P energy: -61.424
bonds (distance) P-C4' energy: -54.181
flat angles C4'-P-C4' energy: -56.621
flat angles P-C4'-P energy: -37.000
tors. eta vs tors. theta energy: -85.250
Dist. restrs. and SS energy: 8.707 (S_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: -1143.144663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.144663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.098234 (E_RNA)
where:
Base-Base interactions energy: -835.931
where: short stacking energy: -338.571
Base-Backbone interact. energy: -0.896
local terms energy: -311.271029
where:
bonds (distance) C4'-P energy: -59.727
bonds (distance) P-C4' energy: -55.594
flat angles C4'-P-C4' energy: -71.337
flat angles P-C4'-P energy: -37.621
tors. eta vs tors. theta energy: -86.992
Dist. restrs. and SS energy: 4.954 (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: 60
Temperature: 1.250000
Total energy: -972.511859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.346589 (E_RNA)
where:
Base-Base interactions energy: -695.061
where: short stacking energy: -266.731
Base-Backbone interact. energy: -0.499
local terms energy: -287.786853
where:
bonds (distance) C4'-P energy: -60.072
bonds (distance) P-C4' energy: -73.241
flat angles C4'-P-C4' energy: -60.292
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -67.712
Dist. restrs. and SS energy: 10.835 (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: 3
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -1018.438859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.438859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.760219 (E_RNA)
where:
Base-Base interactions energy: -747.351
where: short stacking energy: -288.159
Base-Backbone interact. energy: 3.121
local terms energy: -284.530122
where:
bonds (distance) C4'-P energy: -50.944
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -64.160
flat angles P-C4'-P energy: -46.622
tors. eta vs tors. theta energy: -64.289
Dist. restrs. and SS energy: 10.321 (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: 10
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -890.291414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.291414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.349801 (E_RNA)
where:
Base-Base interactions energy: -624.566
where: short stacking energy: -257.347
Base-Backbone interact. energy: -1.549
local terms energy: -287.234822
where:
bonds (distance) C4'-P energy: -56.001
bonds (distance) P-C4' energy: -77.506
flat angles C4'-P-C4' energy: -52.481
flat angles P-C4'-P energy: -41.893
tors. eta vs tors. theta energy: -59.354
Dist. restrs. and SS energy: 23.058 (S_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: -1258.801837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.801837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.506135 (E_RNA)
where:
Base-Base interactions energy: -912.138
where: short stacking energy: -353.508
Base-Backbone interact. energy: 0.310
local terms energy: -354.677867
where:
bonds (distance) C4'-P energy: -74.755
bonds (distance) P-C4' energy: -64.303
flat angles C4'-P-C4' energy: -81.079
flat angles P-C4'-P energy: -40.589
tors. eta vs tors. theta energy: -93.951
Dist. restrs. and SS energy: 7.704 (S_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: 61
Temperature: 0.950000
Total energy: -1279.958647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.958647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.513744 (E_RNA)
where:
Base-Base interactions energy: -925.809
where: short stacking energy: -358.118
Base-Backbone interact. energy: -1.729
local terms energy: -354.975869
where:
bonds (distance) C4'-P energy: -71.658
bonds (distance) P-C4' energy: -69.122
flat angles C4'-P-C4' energy: -75.544
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -91.705
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: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1196.505971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.505971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.373215 (E_RNA)
where:
Base-Base interactions energy: -850.271
where: short stacking energy: -347.079
Base-Backbone interact. energy: -2.077
local terms energy: -353.025868
where:
bonds (distance) C4'-P energy: -73.665
bonds (distance) P-C4' energy: -71.770
flat angles C4'-P-C4' energy: -72.424
flat angles P-C4'-P energy: -41.769
tors. eta vs tors. theta energy: -93.399
Dist. restrs. and SS energy: 8.867 (S_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: 61
Temperature: 1.050000
Total energy: -1227.692921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.692921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.880262 (E_RNA)
where:
Base-Base interactions energy: -874.127
where: short stacking energy: -360.717
Base-Backbone interact. energy: 0.029
local terms energy: -361.782532
where:
bonds (distance) C4'-P energy: -70.917
bonds (distance) P-C4' energy: -68.280
flat angles C4'-P-C4' energy: -83.906
flat angles P-C4'-P energy: -36.456
tors. eta vs tors. theta energy: -102.224
Dist. restrs. and SS energy: 8.187 (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: 1
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1166.966446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.966446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.058383 (E_RNA)
where:
Base-Base interactions energy: -828.499
where: short stacking energy: -334.684
Base-Backbone interact. energy: -1.072
local terms energy: -343.487465
where:
bonds (distance) C4'-P energy: -62.673
bonds (distance) P-C4' energy: -65.826
flat angles C4'-P-C4' energy: -84.688
flat angles P-C4'-P energy: -51.038
tors. eta vs tors. theta energy: -79.262
Dist. restrs. and SS energy: 6.092 (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: 61
Temperature: 1.150000
Total energy: -1133.632563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.632563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.270084 (E_RNA)
where:
Base-Base interactions energy: -810.573
where: short stacking energy: -325.039
Base-Backbone interact. energy: -1.551
local terms energy: -329.146127
where:
bonds (distance) C4'-P energy: -62.749
bonds (distance) P-C4' energy: -72.020
flat angles C4'-P-C4' energy: -73.987
flat angles P-C4'-P energy: -32.719
tors. eta vs tors. theta energy: -87.671
Dist. restrs. and SS energy: 7.638 (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: 2
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -1075.240652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.240652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.943850 (E_RNA)
where:
Base-Base interactions energy: -781.230
where: short stacking energy: -299.392
Base-Backbone interact. energy: -1.181
local terms energy: -301.532399
where:
bonds (distance) C4'-P energy: -56.250
bonds (distance) P-C4' energy: -53.180
flat angles C4'-P-C4' energy: -76.493
flat angles P-C4'-P energy: -37.437
tors. eta vs tors. theta energy: -78.173
Dist. restrs. and SS energy: 8.703 (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: 3
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -1034.546826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.546826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.512170 (E_RNA)
where:
Base-Base interactions energy: -773.544
where: short stacking energy: -287.932
Base-Backbone interact. energy: -0.269
local terms energy: -269.699819
where:
bonds (distance) C4'-P energy: -42.793
bonds (distance) P-C4' energy: -62.081
flat angles C4'-P-C4' energy: -63.552
flat angles P-C4'-P energy: -41.875
tors. eta vs tors. theta energy: -59.398
Dist. restrs. and SS energy: 8.965 (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: 4
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -949.561041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.561041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.811002 (E_RNA)
where:
Base-Base interactions energy: -685.240
where: short stacking energy: -269.380
Base-Backbone interact. energy: 2.069
local terms energy: -278.639491
where:
bonds (distance) C4'-P energy: -52.827
bonds (distance) P-C4' energy: -47.284
flat angles C4'-P-C4' energy: -70.562
flat angles P-C4'-P energy: -38.809
tors. eta vs tors. theta energy: -69.159
Dist. restrs. and SS energy: 12.250 (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: 10
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -884.659620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.659620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.250120 (E_RNA)
where:
Base-Base interactions energy: -660.399
where: short stacking energy: -270.760
Base-Backbone interact. energy: 6.014
local terms energy: -250.864879
where:
bonds (distance) C4'-P energy: -44.487
bonds (distance) P-C4' energy: -60.701
flat angles C4'-P-C4' energy: -67.307
flat angles P-C4'-P energy: -14.836
tors. eta vs tors. theta energy: -63.533
Dist. restrs. and SS energy: 20.590 (S_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: -1277.297218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.297218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.210020 (E_RNA)
where:
Base-Base interactions energy: -906.026
where: short stacking energy: -343.311
Base-Backbone interact. energy: 2.932
local terms energy: -377.116235
where:
bonds (distance) C4'-P energy: -80.427
bonds (distance) P-C4' energy: -68.500
flat angles C4'-P-C4' energy: -82.690
flat angles P-C4'-P energy: -50.086
tors. eta vs tors. theta energy: -95.413
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: 2, replica: 6
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1261.650500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.650500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.246503 (E_RNA)
where:
Base-Base interactions energy: -909.221
where: short stacking energy: -337.743
Base-Backbone interact. energy: -0.651
local terms energy: -358.374125
where:
bonds (distance) C4'-P energy: -73.615
bonds (distance) P-C4' energy: -76.958
flat angles C4'-P-C4' energy: -77.175
flat angles P-C4'-P energy: -47.534
tors. eta vs tors. theta energy: -83.092
Dist. restrs. and SS energy: 6.596 (S_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: 62
Temperature: 1.000000
Total energy: -1204.508914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.508914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.076127 (E_RNA)
where:
Base-Base interactions energy: -864.516
where: short stacking energy: -351.551
Base-Backbone interact. energy: -1.180
local terms energy: -343.379978
where:
bonds (distance) C4'-P energy: -63.089
bonds (distance) P-C4' energy: -74.463
flat angles C4'-P-C4' energy: -65.533
flat angles P-C4'-P energy: -44.886
tors. eta vs tors. theta energy: -95.409
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: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1203.581859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.581859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.519458 (E_RNA)
where:
Base-Base interactions energy: -836.454
where: short stacking energy: -342.483
Base-Backbone interact. energy: -1.924
local terms energy: -375.141247
where:
bonds (distance) C4'-P energy: -70.051
bonds (distance) P-C4' energy: -80.564
flat angles C4'-P-C4' energy: -80.338
flat angles P-C4'-P energy: -46.834
tors. eta vs tors. theta energy: -97.355
Dist. restrs. and SS energy: 9.938 (S_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: 62
Temperature: 1.100000
Total energy: -1159.240308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.702688 (E_RNA)
where:
Base-Base interactions energy: -835.207
where: short stacking energy: -315.200
Base-Backbone interact. energy: 6.777
local terms energy: -334.272148
where:
bonds (distance) C4'-P energy: -63.625
bonds (distance) P-C4' energy: -70.803
flat angles C4'-P-C4' energy: -70.574
flat angles P-C4'-P energy: -41.383
tors. eta vs tors. theta energy: -87.887
Dist. restrs. and SS energy: 3.462 (S_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: 62
Temperature: 1.150000
Total energy: -1142.212292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.212292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.192244 (E_RNA)
where:
Base-Base interactions energy: -825.489
where: short stacking energy: -310.869
Base-Backbone interact. energy: 5.750
local terms energy: -329.453200
where:
bonds (distance) C4'-P energy: -76.254
bonds (distance) P-C4' energy: -61.514
flat angles C4'-P-C4' energy: -63.609
flat angles P-C4'-P energy: -44.636
tors. eta vs tors. theta energy: -83.441
Dist. restrs. and SS energy: 6.980 (S_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: 62
Temperature: 1.200000
Total energy: -1048.695342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.695342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.865043 (E_RNA)
where:
Base-Base interactions energy: -756.456
where: short stacking energy: -312.350
Base-Backbone interact. energy: -2.223
local terms energy: -311.185785
where:
bonds (distance) C4'-P energy: -58.888
bonds (distance) P-C4' energy: -60.478
flat angles C4'-P-C4' energy: -62.527
flat angles P-C4'-P energy: -49.395
tors. eta vs tors. theta energy: -79.897
Dist. restrs. and SS energy: 21.170 (S_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: 62
Temperature: 1.250000
Total energy: -1037.772676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.772676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.215320 (E_RNA)
where:
Base-Base interactions energy: -730.007
where: short stacking energy: -282.963
Base-Backbone interact. energy: -1.672
local terms energy: -316.536700
where:
bonds (distance) C4'-P energy: -51.752
bonds (distance) P-C4' energy: -60.221
flat angles C4'-P-C4' energy: -72.099
flat angles P-C4'-P energy: -58.820
tors. eta vs tors. theta energy: -73.645
Dist. restrs. and SS energy: 10.443 (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: 4
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -942.466906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.466906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.122466 (E_RNA)
where:
Base-Base interactions energy: -670.821
where: short stacking energy: -250.328
Base-Backbone interact. energy: -3.650
local terms energy: -282.651289
where:
bonds (distance) C4'-P energy: -55.364
bonds (distance) P-C4' energy: -66.540
flat angles C4'-P-C4' energy: -58.416
flat angles P-C4'-P energy: -33.347
tors. eta vs tors. theta energy: -68.985
Dist. restrs. and SS energy: 14.656 (S_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: 62
Temperature: 1.350000
Total energy: -850.349771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.349771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.381770 (E_RNA)
where:
Base-Base interactions energy: -636.321
where: short stacking energy: -261.690
Base-Backbone interact. energy: 0.965
local terms energy: -246.026234
where:
bonds (distance) C4'-P energy: -49.592
bonds (distance) P-C4' energy: -48.644
flat angles C4'-P-C4' energy: -56.130
flat angles P-C4'-P energy: -31.892
tors. eta vs tors. theta energy: -59.768
Dist. restrs. and SS energy: 31.032 (S_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: -1290.487183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.487183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.119071 (E_RNA)
where:
Base-Base interactions energy: -921.271
where: short stacking energy: -352.661
Base-Backbone interact. energy: -0.363
local terms energy: -373.484953
where:
bonds (distance) C4'-P energy: -71.137
bonds (distance) P-C4' energy: -71.666
flat angles C4'-P-C4' energy: -73.307
flat angles P-C4'-P energy: -57.962
tors. eta vs tors. theta energy: -99.412
Dist. restrs. and SS energy: 4.632 (S_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: -1276.440395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.440395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.810982 (E_RNA)
where:
Base-Base interactions energy: -930.594
where: short stacking energy: -367.683
Base-Backbone interact. energy: 1.995
local terms energy: -353.211960
where:
bonds (distance) C4'-P energy: -72.185
bonds (distance) P-C4' energy: -65.585
flat angles C4'-P-C4' energy: -84.390
flat angles P-C4'-P energy: -45.227
tors. eta vs tors. theta energy: -85.825
Dist. restrs. and SS energy: 5.371 (S_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: 63
Temperature: 1.000000
Total energy: -1265.172441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.172441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.406012 (E_RNA)
where:
Base-Base interactions energy: -897.622
where: short stacking energy: -357.402
Base-Backbone interact. energy: -1.785
local terms energy: -372.998538
where:
bonds (distance) C4'-P energy: -70.192
bonds (distance) P-C4' energy: -70.721
flat angles C4'-P-C4' energy: -82.263
flat angles P-C4'-P energy: -51.733
tors. eta vs tors. theta energy: -98.090
Dist. restrs. and SS energy: 7.234 (S_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: 63
Temperature: 1.050000
Total energy: -1211.117752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.117752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.905328 (E_RNA)
where:
Base-Base interactions energy: -860.624
where: short stacking energy: -352.573
Base-Backbone interact. energy: -1.807
local terms energy: -356.473946
where:
bonds (distance) C4'-P energy: -66.111
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -82.204
flat angles P-C4'-P energy: -49.939
tors. eta vs tors. theta energy: -91.973
Dist. restrs. and SS energy: 7.788 (S_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: 63
Temperature: 1.100000
Total energy: -1171.817187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.817187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.121114 (E_RNA)
where:
Base-Base interactions energy: -847.587
where: short stacking energy: -319.125
Base-Backbone interact. energy: 0.591
local terms energy: -329.124674
where:
bonds (distance) C4'-P energy: -65.247
bonds (distance) P-C4' energy: -69.119
flat angles C4'-P-C4' energy: -56.408
flat angles P-C4'-P energy: -56.495
tors. eta vs tors. theta energy: -81.855
Dist. restrs. and SS energy: 4.304 (S_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: -1133.101737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.101737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.125680 (E_RNA)
where:
Base-Base interactions energy: -832.433
where: short stacking energy: -306.404
Base-Backbone interact. energy: -1.054
local terms energy: -306.639592
where:
bonds (distance) C4'-P energy: -51.674
bonds (distance) P-C4' energy: -68.378
flat angles C4'-P-C4' energy: -65.698
flat angles P-C4'-P energy: -49.220
tors. eta vs tors. theta energy: -71.670
Dist. restrs. and SS energy: 7.024 (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: 2
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -1057.544910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.544910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.900764 (E_RNA)
where:
Base-Base interactions energy: -748.819
where: short stacking energy: -288.144
Base-Backbone interact. energy: 1.216
local terms energy: -322.298155
where:
bonds (distance) C4'-P energy: -66.222
bonds (distance) P-C4' energy: -66.638
flat angles C4'-P-C4' energy: -69.851
flat angles P-C4'-P energy: -44.075
tors. eta vs tors. theta energy: -75.512
Dist. restrs. and SS energy: 12.356 (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: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -1040.985576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.985576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.701160 (E_RNA)
where:
Base-Base interactions energy: -772.775
where: short stacking energy: -280.264
Base-Backbone interact. energy: -1.993
local terms energy: -276.933521
where:
bonds (distance) C4'-P energy: -41.496
bonds (distance) P-C4' energy: -60.337
flat angles C4'-P-C4' energy: -65.008
flat angles P-C4'-P energy: -36.924
tors. eta vs tors. theta energy: -73.168
Dist. restrs. and SS energy: 10.716 (S_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: 63
Temperature: 1.300000
Total energy: -949.018351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.018351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.120608 (E_RNA)
where:
Base-Base interactions energy: -665.502
where: short stacking energy: -255.429
Base-Backbone interact. energy: 2.249
local terms energy: -293.868104
where:
bonds (distance) C4'-P energy: -63.875
bonds (distance) P-C4' energy: -56.838
flat angles C4'-P-C4' energy: -65.114
flat angles P-C4'-P energy: -41.370
tors. eta vs tors. theta energy: -66.671
Dist. restrs. and SS energy: 8.102 (S_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: 63
Temperature: 1.350000
Total energy: -872.486311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.486311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.587247 (E_RNA)
where:
Base-Base interactions energy: -642.183
where: short stacking energy: -240.578
Base-Backbone interact. energy: 0.677
local terms energy: -241.081768
where:
bonds (distance) C4'-P energy: -52.534
bonds (distance) P-C4' energy: -57.131
flat angles C4'-P-C4' energy: -45.913
flat angles P-C4'-P energy: -37.330
tors. eta vs tors. theta energy: -48.174
Dist. restrs. and SS energy: 10.101 (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: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1273.152404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.152404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.876707 (E_RNA)
where:
Base-Base interactions energy: -902.019
where: short stacking energy: -342.456
Base-Backbone interact. energy: -1.789
local terms energy: -373.068652
where:
bonds (distance) C4'-P energy: -69.148
bonds (distance) P-C4' energy: -80.690
flat angles C4'-P-C4' energy: -77.216
flat angles P-C4'-P energy: -51.285
tors. eta vs tors. theta energy: -94.729
Dist. restrs. and SS energy: 3.724 (S_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: -1281.547758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.547758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.842865 (E_RNA)
where:
Base-Base interactions energy: -909.407
where: short stacking energy: -367.964
Base-Backbone interact. energy: -1.952
local terms energy: -373.483013
where:
bonds (distance) C4'-P energy: -75.317
bonds (distance) P-C4' energy: -75.111
flat angles C4'-P-C4' energy: -81.017
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -90.749
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: 3, replica: 7
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1244.768134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.768134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.887699 (E_RNA)
where:
Base-Base interactions energy: -887.113
where: short stacking energy: -353.324
Base-Backbone interact. energy: -1.310
local terms energy: -360.464500
where:
bonds (distance) C4'-P energy: -59.450
bonds (distance) P-C4' energy: -69.534
flat angles C4'-P-C4' energy: -80.750
flat angles P-C4'-P energy: -52.729
tors. eta vs tors. theta energy: -98.002
Dist. restrs. and SS energy: 4.120 (S_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: 64
Temperature: 1.050000
Total energy: -1193.188209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.188209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.431441 (E_RNA)
where:
Base-Base interactions energy: -849.700
where: short stacking energy: -343.765
Base-Backbone interact. energy: 0.270
local terms energy: -354.002015
where:
bonds (distance) C4'-P energy: -68.381
bonds (distance) P-C4' energy: -61.683
flat angles C4'-P-C4' energy: -71.771
flat angles P-C4'-P energy: -53.201
tors. eta vs tors. theta energy: -98.966
Dist. restrs. and SS energy: 10.243 (S_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: 64
Temperature: 1.100000
Total energy: -1179.630607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.630607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.575677 (E_RNA)
where:
Base-Base interactions energy: -860.228
where: short stacking energy: -337.842
Base-Backbone interact. energy: -1.063
local terms energy: -326.284292
where:
bonds (distance) C4'-P energy: -62.360
bonds (distance) P-C4' energy: -65.036
flat angles C4'-P-C4' energy: -66.186
flat angles P-C4'-P energy: -48.111
tors. eta vs tors. theta energy: -84.592
Dist. restrs. and SS energy: 7.945 (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: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1141.840344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.840344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.609625 (E_RNA)
where:
Base-Base interactions energy: -825.827
where: short stacking energy: -324.099
Base-Backbone interact. energy: -1.179
local terms energy: -321.603571
where:
bonds (distance) C4'-P energy: -64.135
bonds (distance) P-C4' energy: -48.421
flat angles C4'-P-C4' energy: -78.209
flat angles P-C4'-P energy: -46.683
tors. eta vs tors. theta energy: -84.156
Dist. restrs. and SS energy: 6.769 (S_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: 64
Temperature: 1.200000
Total energy: -1048.133247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.337695 (E_RNA)
where:
Base-Base interactions energy: -763.655
where: short stacking energy: -287.108
Base-Backbone interact. energy: -0.113
local terms energy: -296.569554
where:
bonds (distance) C4'-P energy: -62.902
bonds (distance) P-C4' energy: -61.850
flat angles C4'-P-C4' energy: -61.624
flat angles P-C4'-P energy: -44.942
tors. eta vs tors. theta energy: -65.251
Dist. restrs. and SS energy: 12.204 (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: 64
Temperature: 1.250000
Total energy: -1087.319855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.319855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.265385 (E_RNA)
where:
Base-Base interactions energy: -782.857
where: short stacking energy: -298.754
Base-Backbone interact. energy: -0.759
local terms energy: -311.649199
where:
bonds (distance) C4'-P energy: -59.308
bonds (distance) P-C4' energy: -58.106
flat angles C4'-P-C4' energy: -72.155
flat angles P-C4'-P energy: -46.254
tors. eta vs tors. theta energy: -75.825
Dist. restrs. and SS energy: 7.946 (S_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: 64
Temperature: 1.300000
Total energy: -919.321592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.321592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.986329 (E_RNA)
where:
Base-Base interactions energy: -667.760
where: short stacking energy: -263.184
Base-Backbone interact. energy: 6.264
local terms energy: -276.490101
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -43.754
flat angles C4'-P-C4' energy: -74.588
flat angles P-C4'-P energy: -44.513
tors. eta vs tors. theta energy: -66.740
Dist. restrs. and SS energy: 18.665 (S_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: 64
Temperature: 1.350000
Total energy: -919.166068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.166068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.067003 (E_RNA)
where:
Base-Base interactions energy: -648.143
where: short stacking energy: -252.341
Base-Backbone interact. energy: -0.917
local terms energy: -288.007596
where:
bonds (distance) C4'-P energy: -51.540
bonds (distance) P-C4' energy: -61.496
flat angles C4'-P-C4' energy: -56.250
flat angles P-C4'-P energy: -41.145
tors. eta vs tors. theta energy: -77.576
Dist. restrs. and SS energy: 17.901 (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: 8
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1265.688081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.688081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.437109 (E_RNA)
where:
Base-Base interactions energy: -903.400
where: short stacking energy: -366.313
Base-Backbone interact. energy: 0.372
local terms energy: -367.409889
where:
bonds (distance) C4'-P energy: -68.441
bonds (distance) P-C4' energy: -78.032
flat angles C4'-P-C4' energy: -78.306
flat angles P-C4'-P energy: -45.665
tors. eta vs tors. theta energy: -96.966
Dist. restrs. and SS energy: 4.749 (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: 65
Temperature: 0.950000
Total energy: -1287.202875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.202875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.815007 (E_RNA)
where:
Base-Base interactions energy: -901.502
where: short stacking energy: -372.850
Base-Backbone interact. energy: -2.059
local terms energy: -388.253126
where:
bonds (distance) C4'-P energy: -70.055
bonds (distance) P-C4' energy: -65.167
flat angles C4'-P-C4' energy: -86.034
flat angles P-C4'-P energy: -58.730
tors. eta vs tors. theta energy: -108.268
Dist. restrs. and SS energy: 4.612 (S_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: 65
Temperature: 1.000000
Total energy: -1227.694602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.694602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.516767 (E_RNA)
where:
Base-Base interactions energy: -883.723
where: short stacking energy: -350.911
Base-Backbone interact. energy: -2.174
local terms energy: -348.619730
where:
bonds (distance) C4'-P energy: -55.265
bonds (distance) P-C4' energy: -73.419
flat angles C4'-P-C4' energy: -78.198
flat angles P-C4'-P energy: -51.195
tors. eta vs tors. theta energy: -90.542
Dist. restrs. and SS energy: 6.822 (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: 5
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1179.948722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.948722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.963896 (E_RNA)
where:
Base-Base interactions energy: -845.214
where: short stacking energy: -334.433
Base-Backbone interact. energy: -2.063
local terms energy: -337.686882
where:
bonds (distance) C4'-P energy: -66.802
bonds (distance) P-C4' energy: -65.254
flat angles C4'-P-C4' energy: -64.234
flat angles P-C4'-P energy: -47.072
tors. eta vs tors. theta energy: -94.324
Dist. restrs. and SS energy: 5.015 (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: 9
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1183.439887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.439887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.681365 (E_RNA)
where:
Base-Base interactions energy: -865.063
where: short stacking energy: -325.823
Base-Backbone interact. energy: -1.955
local terms energy: -321.663594
where:
bonds (distance) C4'-P energy: -62.807
bonds (distance) P-C4' energy: -58.089
flat angles C4'-P-C4' energy: -80.760
flat angles P-C4'-P energy: -35.873
tors. eta vs tors. theta energy: -84.136
Dist. restrs. and SS energy: 5.241 (S_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: 65
Temperature: 1.150000
Total energy: -1139.261221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.261221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.046314 (E_RNA)
where:
Base-Base interactions energy: -820.145
where: short stacking energy: -299.714
Base-Backbone interact. energy: -1.538
local terms energy: -324.364102
where:
bonds (distance) C4'-P energy: -55.415
bonds (distance) P-C4' energy: -68.836
flat angles C4'-P-C4' energy: -74.554
flat angles P-C4'-P energy: -42.349
tors. eta vs tors. theta energy: -83.210
Dist. restrs. and SS energy: 6.785 (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: 65
Temperature: 1.200000
Total energy: -1056.135337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.135337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.349866 (E_RNA)
where:
Base-Base interactions energy: -746.366
where: short stacking energy: -284.484
Base-Backbone interact. energy: 0.977
local terms energy: -320.960821
where:
bonds (distance) C4'-P energy: -64.602
bonds (distance) P-C4' energy: -56.106
flat angles C4'-P-C4' energy: -74.174
flat angles P-C4'-P energy: -46.232
tors. eta vs tors. theta energy: -79.847
Dist. restrs. and SS energy: 10.215 (S_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: 65
Temperature: 1.250000
Total energy: -1018.748496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.748496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.474923 (E_RNA)
where:
Base-Base interactions energy: -733.561
where: short stacking energy: -273.179
Base-Backbone interact. energy: 1.476
local terms energy: -305.389892
where:
bonds (distance) C4'-P energy: -71.807
bonds (distance) P-C4' energy: -61.140
flat angles C4'-P-C4' energy: -73.208
flat angles P-C4'-P energy: -38.500
tors. eta vs tors. theta energy: -60.736
Dist. restrs. and SS energy: 18.726 (S_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: 65
Temperature: 1.300000
Total energy: -969.474074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.474074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.913699 (E_RNA)
where:
Base-Base interactions energy: -701.180
where: short stacking energy: -279.199
Base-Backbone interact. energy: -1.665
local terms energy: -283.069201
where:
bonds (distance) C4'-P energy: -53.906
bonds (distance) P-C4' energy: -52.746
flat angles C4'-P-C4' energy: -73.085
flat angles P-C4'-P energy: -37.760
tors. eta vs tors. theta energy: -65.572
Dist. restrs. and SS energy: 16.440 (S_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: 65
Temperature: 1.350000
Total energy: -907.555908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.960438 (E_RNA)
where:
Base-Base interactions energy: -654.530
where: short stacking energy: -239.416
Base-Backbone interact. energy: 1.167
local terms energy: -269.596813
where:
bonds (distance) C4'-P energy: -58.259
bonds (distance) P-C4' energy: -61.216
flat angles C4'-P-C4' energy: -65.196
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -63.451
Dist. restrs. and SS energy: 15.405 (S_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: 66
Temperature: 0.900000
Total energy: -1277.885768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.885768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.028603 (E_RNA)
where:
Base-Base interactions energy: -889.754
where: short stacking energy: -363.599
Base-Backbone interact. energy: -1.453
local terms energy: -391.822075
where:
bonds (distance) C4'-P energy: -71.315
bonds (distance) P-C4' energy: -79.586
flat angles C4'-P-C4' energy: -78.335
flat angles P-C4'-P energy: -58.914
tors. eta vs tors. theta energy: -103.672
Dist. restrs. and SS energy: 5.143 (S_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: 66
Temperature: 0.950000
Total energy: -1280.979253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.979253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.735119 (E_RNA)
where:
Base-Base interactions energy: -897.865
where: short stacking energy: -355.963
Base-Backbone interact. energy: -2.478
local terms energy: -385.392870
where:
bonds (distance) C4'-P energy: -71.916
bonds (distance) P-C4' energy: -73.971
flat angles C4'-P-C4' energy: -84.808
flat angles P-C4'-P energy: -54.415
tors. eta vs tors. theta energy: -100.282
Dist. restrs. and SS energy: 4.756 (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: 66
Temperature: 1.000000
Total energy: -1244.321886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.321886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.945199 (E_RNA)
where:
Base-Base interactions energy: -900.405
where: short stacking energy: -359.286
Base-Backbone interact. energy: 0.514
local terms energy: -348.054524
where:
bonds (distance) C4'-P energy: -64.420
bonds (distance) P-C4' energy: -71.152
flat angles C4'-P-C4' energy: -71.471
flat angles P-C4'-P energy: -44.156
tors. eta vs tors. theta energy: -96.855
Dist. restrs. and SS energy: 3.623 (S_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: 66
Temperature: 1.050000
Total energy: -1187.074948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.074948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.955025 (E_RNA)
where:
Base-Base interactions energy: -853.883
where: short stacking energy: -327.749
Base-Backbone interact. energy: -1.067
local terms energy: -338.005190
where:
bonds (distance) C4'-P energy: -61.495
bonds (distance) P-C4' energy: -59.683
flat angles C4'-P-C4' energy: -71.169
flat angles P-C4'-P energy: -48.599
tors. eta vs tors. theta energy: -97.059
Dist. restrs. and SS energy: 5.880 (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: 9
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1173.748771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.748771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.848255 (E_RNA)
where:
Base-Base interactions energy: -847.770
where: short stacking energy: -296.008
Base-Backbone interact. energy: 0.272
local terms energy: -332.349472
where:
bonds (distance) C4'-P energy: -66.608
bonds (distance) P-C4' energy: -68.097
flat angles C4'-P-C4' energy: -76.072
flat angles P-C4'-P energy: -46.155
tors. eta vs tors. theta energy: -75.417
Dist. restrs. and SS energy: 6.099 (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: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1118.096501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.253339 (E_RNA)
where:
Base-Base interactions energy: -815.751
where: short stacking energy: -308.593
Base-Backbone interact. energy: -2.247
local terms energy: -304.255011
where:
bonds (distance) C4'-P energy: -67.208
bonds (distance) P-C4' energy: -48.743
flat angles C4'-P-C4' energy: -69.560
flat angles P-C4'-P energy: -42.974
tors. eta vs tors. theta energy: -75.770
Dist. restrs. and SS energy: 4.157 (S_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: 66
Temperature: 1.200000
Total energy: -1025.650629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.650629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.215582 (E_RNA)
where:
Base-Base interactions energy: -743.277
where: short stacking energy: -281.449
Base-Backbone interact. energy: 0.939
local terms energy: -300.877349
where:
bonds (distance) C4'-P energy: -53.245
bonds (distance) P-C4' energy: -69.308
flat angles C4'-P-C4' energy: -65.836
flat angles P-C4'-P energy: -45.649
tors. eta vs tors. theta energy: -66.840
Dist. restrs. and SS energy: 17.565 (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: 2
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -997.548295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.548295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.998431 (E_RNA)
where:
Base-Base interactions energy: -738.967
where: short stacking energy: -288.189
Base-Backbone interact. energy: 1.346
local terms energy: -273.377187
where:
bonds (distance) C4'-P energy: -56.251
bonds (distance) P-C4' energy: -66.692
flat angles C4'-P-C4' energy: -52.704
flat angles P-C4'-P energy: -30.702
tors. eta vs tors. theta energy: -67.027
Dist. restrs. and SS energy: 13.450 (S_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: 66
Temperature: 1.300000
Total energy: -962.643213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.643213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.662121 (E_RNA)
where:
Base-Base interactions energy: -684.262
where: short stacking energy: -262.074
Base-Backbone interact. energy: 1.222
local terms energy: -293.622971
where:
bonds (distance) C4'-P energy: -59.156
bonds (distance) P-C4' energy: -52.696
flat angles C4'-P-C4' energy: -61.427
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -71.232
Dist. restrs. and SS energy: 14.019 (S_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: 66
Temperature: 1.350000
Total energy: -953.495294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.495294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.504331 (E_RNA)
where:
Base-Base interactions energy: -698.251
where: short stacking energy: -269.454
Base-Backbone interact. energy: -1.709
local terms energy: -267.543973
where:
bonds (distance) C4'-P energy: -52.646
bonds (distance) P-C4' energy: -60.398
flat angles C4'-P-C4' energy: -51.707
flat angles P-C4'-P energy: -31.253
tors. eta vs tors. theta energy: -71.540
Dist. restrs. and SS energy: 14.009 (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: 67
Temperature: 0.900000
Total energy: -1279.581326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.581326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.098580 (E_RNA)
where:
Base-Base interactions energy: -911.141
where: short stacking energy: -347.764
Base-Backbone interact. energy: 0.022
local terms energy: -373.979056
where:
bonds (distance) C4'-P energy: -76.965
bonds (distance) P-C4' energy: -70.722
flat angles C4'-P-C4' energy: -74.431
flat angles P-C4'-P energy: -54.831
tors. eta vs tors. theta energy: -97.030
Dist. restrs. and SS energy: 5.517 (S_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: 67
Temperature: 0.950000
Total energy: -1286.676809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.676809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.256630 (E_RNA)
where:
Base-Base interactions energy: -924.070
where: short stacking energy: -373.933
Base-Backbone interact. energy: -0.886
local terms energy: -369.300428
where:
bonds (distance) C4'-P energy: -78.867
bonds (distance) P-C4' energy: -69.023
flat angles C4'-P-C4' energy: -70.628
flat angles P-C4'-P energy: -55.683
tors. eta vs tors. theta energy: -95.100
Dist. restrs. and SS energy: 7.580 (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: 6
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1261.531283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.531283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.440797 (E_RNA)
where:
Base-Base interactions energy: -909.752
where: short stacking energy: -350.178
Base-Backbone interact. energy: 0.977
local terms energy: -354.665776
where:
bonds (distance) C4'-P energy: -69.242
bonds (distance) P-C4' energy: -68.117
flat angles C4'-P-C4' energy: -72.291
flat angles P-C4'-P energy: -50.337
tors. eta vs tors. theta energy: -94.679
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: 4, replica: 5
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1199.417458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.417458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.216070 (E_RNA)
where:
Base-Base interactions energy: -861.862
where: short stacking energy: -344.978
Base-Backbone interact. energy: -2.021
local terms energy: -340.332895
where:
bonds (distance) C4'-P energy: -62.773
bonds (distance) P-C4' energy: -70.416
flat angles C4'-P-C4' energy: -75.784
flat angles P-C4'-P energy: -39.379
tors. eta vs tors. theta energy: -91.981
Dist. restrs. and SS energy: 4.799 (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: 9
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1179.010586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.010586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.222754 (E_RNA)
where:
Base-Base interactions energy: -839.737
where: short stacking energy: -324.462
Base-Backbone interact. energy: -2.777
local terms energy: -341.708486
where:
bonds (distance) C4'-P energy: -68.710
bonds (distance) P-C4' energy: -72.087
flat angles C4'-P-C4' energy: -62.626
flat angles P-C4'-P energy: -52.505
tors. eta vs tors. theta energy: -85.781
Dist. restrs. and SS energy: 5.212 (S_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: 67
Temperature: 1.150000
Total energy: -1127.167861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.167861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.092643 (E_RNA)
where:
Base-Base interactions energy: -811.415
where: short stacking energy: -306.404
Base-Backbone interact. energy: -2.724
local terms energy: -316.953725
where:
bonds (distance) C4'-P energy: -62.211
bonds (distance) P-C4' energy: -67.820
flat angles C4'-P-C4' energy: -63.532
flat angles P-C4'-P energy: -41.407
tors. eta vs tors. theta energy: -81.984
Dist. restrs. and SS energy: 3.925 (S_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: 67
Temperature: 1.200000
Total energy: -1067.152674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.106723 (E_RNA)
where:
Base-Base interactions energy: -777.569
where: short stacking energy: -298.809
Base-Backbone interact. energy: -2.685
local terms energy: -304.852937
where:
bonds (distance) C4'-P energy: -65.616
bonds (distance) P-C4' energy: -53.851
flat angles C4'-P-C4' energy: -62.540
flat angles P-C4'-P energy: -46.617
tors. eta vs tors. theta energy: -76.228
Dist. restrs. and SS energy: 17.954 (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: 2
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -1033.237770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.237770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.212779 (E_RNA)
where:
Base-Base interactions energy: -751.669
where: short stacking energy: -299.476
Base-Backbone interact. energy: -1.273
local terms energy: -288.270517
where:
bonds (distance) C4'-P energy: -52.564
bonds (distance) P-C4' energy: -49.526
flat angles C4'-P-C4' energy: -63.474
flat angles P-C4'-P energy: -43.614
tors. eta vs tors. theta energy: -79.093
Dist. restrs. and SS energy: 7.975 (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: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -968.786245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.786245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.940626 (E_RNA)
where:
Base-Base interactions energy: -709.568
where: short stacking energy: -278.976
Base-Backbone interact. energy: -0.258
local terms energy: -273.113917
where:
bonds (distance) C4'-P energy: -53.821
bonds (distance) P-C4' energy: -46.789
flat angles C4'-P-C4' energy: -66.936
flat angles P-C4'-P energy: -37.658
tors. eta vs tors. theta energy: -67.910
Dist. restrs. and SS energy: 14.154 (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: 67
Temperature: 1.350000
Total energy: -910.042748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.042748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.860639 (E_RNA)
where:
Base-Base interactions energy: -662.396
where: short stacking energy: -251.868
Base-Backbone interact. energy: -1.415
local terms energy: -272.050192
where:
bonds (distance) C4'-P energy: -44.558
bonds (distance) P-C4' energy: -51.806
flat angles C4'-P-C4' energy: -66.392
flat angles P-C4'-P energy: -38.629
tors. eta vs tors. theta energy: -70.664
Dist. restrs. and SS energy: 25.818 (S_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: -1290.264847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.264847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.119438 (E_RNA)
where:
Base-Base interactions energy: -931.207
where: short stacking energy: -370.308
Base-Backbone interact. energy: -1.909
local terms energy: -364.003426
where:
bonds (distance) C4'-P energy: -78.033
bonds (distance) P-C4' energy: -59.885
flat angles C4'-P-C4' energy: -77.619
flat angles P-C4'-P energy: -51.258
tors. eta vs tors. theta energy: -97.208
Dist. restrs. and SS energy: 6.855 (S_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: 68
Temperature: 0.950000
Total energy: -1258.951116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.951116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.125848 (E_RNA)
where:
Base-Base interactions energy: -893.319
where: short stacking energy: -357.079
Base-Backbone interact. energy: -3.353
local terms energy: -368.454076
where:
bonds (distance) C4'-P energy: -70.429
bonds (distance) P-C4' energy: -71.457
flat angles C4'-P-C4' energy: -74.315
flat angles P-C4'-P energy: -50.899
tors. eta vs tors. theta energy: -101.355
Dist. restrs. and SS energy: 6.175 (S_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: 68
Temperature: 1.000000
Total energy: -1275.121264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.121264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.412151 (E_RNA)
where:
Base-Base interactions energy: -920.677
where: short stacking energy: -369.047
Base-Backbone interact. energy: -0.911
local terms energy: -356.823720
where:
bonds (distance) C4'-P energy: -67.725
bonds (distance) P-C4' energy: -70.989
flat angles C4'-P-C4' energy: -71.911
flat angles P-C4'-P energy: -51.049
tors. eta vs tors. theta energy: -95.151
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: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1183.409195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.409195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.698339 (E_RNA)
where:
Base-Base interactions energy: -840.959
where: short stacking energy: -343.337
Base-Backbone interact. energy: -2.803
local terms energy: -348.936362
where:
bonds (distance) C4'-P energy: -63.217
bonds (distance) P-C4' energy: -70.675
flat angles C4'-P-C4' energy: -74.276
flat angles P-C4'-P energy: -45.623
tors. eta vs tors. theta energy: -95.146
Dist. restrs. and SS energy: 9.289 (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: 9
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1147.394396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.394396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.351991 (E_RNA)
where:
Base-Base interactions energy: -837.707
where: short stacking energy: -318.894
Base-Backbone interact. energy: -0.733
local terms energy: -316.911687
where:
bonds (distance) C4'-P energy: -65.051
bonds (distance) P-C4' energy: -64.039
flat angles C4'-P-C4' energy: -63.754
flat angles P-C4'-P energy: -49.578
tors. eta vs tors. theta energy: -74.491
Dist. restrs. and SS energy: 7.958 (S_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: 68
Temperature: 1.150000
Total energy: -1124.040933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.040933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.672834 (E_RNA)
where:
Base-Base interactions energy: -804.019
where: short stacking energy: -322.969
Base-Backbone interact. energy: 0.433
local terms energy: -328.086283
where:
bonds (distance) C4'-P energy: -68.919
bonds (distance) P-C4' energy: -60.490
flat angles C4'-P-C4' energy: -71.462
flat angles P-C4'-P energy: -46.370
tors. eta vs tors. theta energy: -80.845
Dist. restrs. and SS energy: 7.632 (S_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: -1076.948997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.948997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.811940 (E_RNA)
where:
Base-Base interactions energy: -777.361
where: short stacking energy: -304.832
Base-Backbone interact. energy: 5.728
local terms energy: -313.178568
where:
bonds (distance) C4'-P energy: -52.413
bonds (distance) P-C4' energy: -59.690
flat angles C4'-P-C4' energy: -76.450
flat angles P-C4'-P energy: -36.073
tors. eta vs tors. theta energy: -88.552
Dist. restrs. and SS energy: 7.863 (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: 3
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -1009.402831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.402831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.350092 (E_RNA)
where:
Base-Base interactions energy: -704.478
where: short stacking energy: -271.224
Base-Backbone interact. energy: -0.416
local terms energy: -316.456334
where:
bonds (distance) C4'-P energy: -57.648
bonds (distance) P-C4' energy: -77.339
flat angles C4'-P-C4' energy: -70.390
flat angles P-C4'-P energy: -41.662
tors. eta vs tors. theta energy: -69.418
Dist. restrs. and SS energy: 11.947 (S_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: 68
Temperature: 1.300000
Total energy: -966.333354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.333354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.673844 (E_RNA)
where:
Base-Base interactions energy: -703.041
where: short stacking energy: -274.203
Base-Backbone interact. energy: 5.206
local terms energy: -281.837985
where:
bonds (distance) C4'-P energy: -61.309
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -59.499
flat angles P-C4'-P energy: -35.193
tors. eta vs tors. theta energy: -65.279
Dist. restrs. and SS energy: 13.340 (S_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: 68
Temperature: 1.350000
Total energy: -866.824116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.824116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.143164 (E_RNA)
where:
Base-Base interactions energy: -639.289
where: short stacking energy: -244.480
Base-Backbone interact. energy: 0.826
local terms energy: -239.679777
where:
bonds (distance) C4'-P energy: -46.212
bonds (distance) P-C4' energy: -38.996
flat angles C4'-P-C4' energy: -60.515
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -57.545
Dist. restrs. and SS energy: 11.319 (S_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: -1281.409563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.409563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.820679 (E_RNA)
where:
Base-Base interactions energy: -918.457
where: short stacking energy: -361.391
Base-Backbone interact. energy: -1.603
local terms energy: -367.760560
where:
bonds (distance) C4'-P energy: -71.802
bonds (distance) P-C4' energy: -60.422
flat angles C4'-P-C4' energy: -81.999
flat angles P-C4'-P energy: -57.215
tors. eta vs tors. theta energy: -96.323
Dist. restrs. and SS energy: 6.411 (S_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: 69
Temperature: 0.950000
Total energy: -1277.546417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.546417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.896131 (E_RNA)
where:
Base-Base interactions energy: -909.167
where: short stacking energy: -367.797
Base-Backbone interact. energy: -1.236
local terms energy: -371.493102
where:
bonds (distance) C4'-P energy: -72.952
bonds (distance) P-C4' energy: -68.195
flat angles C4'-P-C4' energy: -77.348
flat angles P-C4'-P energy: -57.079
tors. eta vs tors. theta energy: -95.919
Dist. restrs. and SS energy: 4.350 (S_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: 69
Temperature: 1.000000
Total energy: -1252.764297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.764297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.099103 (E_RNA)
where:
Base-Base interactions energy: -887.973
where: short stacking energy: -357.260
Base-Backbone interact. energy: -0.817
local terms energy: -368.309213
where:
bonds (distance) C4'-P energy: -61.293
bonds (distance) P-C4' energy: -76.511
flat angles C4'-P-C4' energy: -78.742
flat angles P-C4'-P energy: -57.662
tors. eta vs tors. theta energy: -94.101
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: 4, replica: 5
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1196.486456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.486456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.902390 (E_RNA)
where:
Base-Base interactions energy: -861.326
where: short stacking energy: -341.818
Base-Backbone interact. energy: -0.014
local terms energy: -343.562271
where:
bonds (distance) C4'-P energy: -60.214
bonds (distance) P-C4' energy: -65.497
flat angles C4'-P-C4' energy: -76.054
flat angles P-C4'-P energy: -47.508
tors. eta vs tors. theta energy: -94.290
Dist. restrs. and SS energy: 8.416 (S_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: 69
Temperature: 1.100000
Total energy: -1209.292443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.292443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.683857 (E_RNA)
where:
Base-Base interactions energy: -863.121
where: short stacking energy: -345.066
Base-Backbone interact. energy: 0.154
local terms energy: -361.716545
where:
bonds (distance) C4'-P energy: -61.926
bonds (distance) P-C4' energy: -63.832
flat angles C4'-P-C4' energy: -82.770
flat angles P-C4'-P energy: -57.143
tors. eta vs tors. theta energy: -96.045
Dist. restrs. and SS energy: 15.391 (S_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: 69
Temperature: 1.150000
Total energy: -1116.694880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.694880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.167045 (E_RNA)
where:
Base-Base interactions energy: -817.853
where: short stacking energy: -307.658
Base-Backbone interact. energy: -0.870
local terms energy: -305.443719
where:
bonds (distance) C4'-P energy: -54.938
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -55.516
flat angles P-C4'-P energy: -53.367
tors. eta vs tors. theta energy: -79.864
Dist. restrs. and SS energy: 7.472 (S_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: 69
Temperature: 1.200000
Total energy: -1086.249440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.249440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.820322 (E_RNA)
where:
Base-Base interactions energy: -785.931
where: short stacking energy: -292.707
Base-Backbone interact. energy: -0.323
local terms energy: -312.565453
where:
bonds (distance) C4'-P energy: -56.236
bonds (distance) P-C4' energy: -64.006
flat angles C4'-P-C4' energy: -70.752
flat angles P-C4'-P energy: -42.295
tors. eta vs tors. theta energy: -79.276
Dist. restrs. and SS energy: 12.571 (S_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: 69
Temperature: 1.250000
Total energy: -1007.460062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.460062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.616332 (E_RNA)
where:
Base-Base interactions energy: -733.860
where: short stacking energy: -291.231
Base-Backbone interact. energy: -2.432
local terms energy: -286.324709
where:
bonds (distance) C4'-P energy: -41.878
bonds (distance) P-C4' energy: -63.241
flat angles C4'-P-C4' energy: -59.233
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -78.088
Dist. restrs. and SS energy: 15.156 (S_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: 69
Temperature: 1.300000
Total energy: -1003.188742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.188742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.352426 (E_RNA)
where:
Base-Base interactions energy: -702.064
where: short stacking energy: -284.700
Base-Backbone interact. energy: -1.560
local terms energy: -309.728903
where:
bonds (distance) C4'-P energy: -53.776
bonds (distance) P-C4' energy: -66.707
flat angles C4'-P-C4' energy: -76.052
flat angles P-C4'-P energy: -34.204
tors. eta vs tors. theta energy: -78.990
Dist. restrs. and SS energy: 10.164 (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: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -878.089498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.089498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.849021 (E_RNA)
where:
Base-Base interactions energy: -649.749
where: short stacking energy: -251.253
Base-Backbone interact. energy: -1.657
local terms energy: -245.442477
where:
bonds (distance) C4'-P energy: -44.666
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -59.821
flat angles P-C4'-P energy: -44.873
tors. eta vs tors. theta energy: -65.033
Dist. restrs. and SS energy: 18.760 (S_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: -1292.925834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.925834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.003611 (E_RNA)
where:
Base-Base interactions energy: -943.510
where: short stacking energy: -374.159
Base-Backbone interact. energy: -0.446
local terms energy: -359.046699
where:
bonds (distance) C4'-P energy: -75.256
bonds (distance) P-C4' energy: -61.784
flat angles C4'-P-C4' energy: -80.587
flat angles P-C4'-P energy: -48.711
tors. eta vs tors. theta energy: -92.708
Dist. restrs. and SS energy: 10.078 (S_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: 70
Temperature: 0.950000
Total energy: -1291.030727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.030727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.596230 (E_RNA)
where:
Base-Base interactions energy: -925.593
where: short stacking energy: -372.790
Base-Backbone interact. energy: -1.100
local terms energy: -367.903605
where:
bonds (distance) C4'-P energy: -71.974
bonds (distance) P-C4' energy: -74.077
flat angles C4'-P-C4' energy: -75.661
flat angles P-C4'-P energy: -47.367
tors. eta vs tors. theta energy: -98.826
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: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1262.438298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.438298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.639432 (E_RNA)
where:
Base-Base interactions energy: -895.837
where: short stacking energy: -380.348
Base-Backbone interact. energy: -0.599
local terms energy: -371.203535
where:
bonds (distance) C4'-P energy: -68.649
bonds (distance) P-C4' energy: -67.253
flat angles C4'-P-C4' energy: -77.449
flat angles P-C4'-P energy: -54.669
tors. eta vs tors. theta energy: -103.183
Dist. restrs. and SS energy: 5.201 (S_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: 70
Temperature: 1.050000
Total energy: -1199.221921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.221921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.328700 (E_RNA)
where:
Base-Base interactions energy: -841.827
where: short stacking energy: -334.932
Base-Backbone interact. energy: -1.469
local terms energy: -367.032921
where:
bonds (distance) C4'-P energy: -60.845
bonds (distance) P-C4' energy: -65.096
flat angles C4'-P-C4' energy: -77.756
flat angles P-C4'-P energy: -59.949
tors. eta vs tors. theta energy: -103.387
Dist. restrs. and SS energy: 11.107 (S_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: 70
Temperature: 1.100000
Total energy: -1209.069666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.069666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.499441 (E_RNA)
where:
Base-Base interactions energy: -880.587
where: short stacking energy: -339.643
Base-Backbone interact. energy: -0.912
local terms energy: -335.999788
where:
bonds (distance) C4'-P energy: -63.430
bonds (distance) P-C4' energy: -69.377
flat angles C4'-P-C4' energy: -76.601
flat angles P-C4'-P energy: -33.813
tors. eta vs tors. theta energy: -92.778
Dist. restrs. and SS energy: 8.430 (S_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: 70
Temperature: 1.150000
Total energy: -1117.612546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.612546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.194110 (E_RNA)
where:
Base-Base interactions energy: -821.968
where: short stacking energy: -313.887
Base-Backbone interact. energy: -1.804
local terms energy: -298.421967
where:
bonds (distance) C4'-P energy: -53.000
bonds (distance) P-C4' energy: -63.616
flat angles C4'-P-C4' energy: -66.749
flat angles P-C4'-P energy: -45.314
tors. eta vs tors. theta energy: -69.742
Dist. restrs. and SS energy: 4.582 (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: 2
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1075.512288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.512288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.812692 (E_RNA)
where:
Base-Base interactions energy: -785.381
where: short stacking energy: -315.120
Base-Backbone interact. energy: 0.668
local terms energy: -297.099560
where:
bonds (distance) C4'-P energy: -49.873
bonds (distance) P-C4' energy: -59.840
flat angles C4'-P-C4' energy: -72.028
flat angles P-C4'-P energy: -33.917
tors. eta vs tors. theta energy: -81.442
Dist. restrs. and SS energy: 6.300 (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: 3
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -1048.220579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.220579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.162097 (E_RNA)
where:
Base-Base interactions energy: -787.194
where: short stacking energy: -319.731
Base-Backbone interact. energy: 2.079
local terms energy: -283.047791
where:
bonds (distance) C4'-P energy: -45.984
bonds (distance) P-C4' energy: -56.000
flat angles C4'-P-C4' energy: -64.035
flat angles P-C4'-P energy: -39.670
tors. eta vs tors. theta energy: -77.359
Dist. restrs. and SS energy: 19.942 (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: 10
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -999.996017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.996017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.828878 (E_RNA)
where:
Base-Base interactions energy: -731.352
where: short stacking energy: -287.107
Base-Backbone interact. energy: 4.846
local terms energy: -284.322921
where:
bonds (distance) C4'-P energy: -64.926
bonds (distance) P-C4' energy: -60.481
flat angles C4'-P-C4' energy: -68.244
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -68.607
Dist. restrs. and SS energy: 10.833 (S_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: 70
Temperature: 1.350000
Total energy: -913.340234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.144228 (E_RNA)
where:
Base-Base interactions energy: -632.787
where: short stacking energy: -256.964
Base-Backbone interact. energy: -1.478
local terms energy: -297.879466
where:
bonds (distance) C4'-P energy: -60.018
bonds (distance) P-C4' energy: -65.734
flat angles C4'-P-C4' energy: -66.474
flat angles P-C4'-P energy: -35.067
tors. eta vs tors. theta energy: -70.586
Dist. restrs. and SS energy: 18.804 (S_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: -1289.204870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.204870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.909091 (E_RNA)
where:
Base-Base interactions energy: -919.348
where: short stacking energy: -352.646
Base-Backbone interact. energy: -2.468
local terms energy: -372.093308
where:
bonds (distance) C4'-P energy: -76.478
bonds (distance) P-C4' energy: -78.570
flat angles C4'-P-C4' energy: -72.560
flat angles P-C4'-P energy: -48.852
tors. eta vs tors. theta energy: -95.633
Dist. restrs. and SS energy: 4.704 (S_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: -1283.850682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.850682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.333590 (E_RNA)
where:
Base-Base interactions energy: -926.179
where: short stacking energy: -370.199
Base-Backbone interact. energy: -1.637
local terms energy: -359.517810
where:
bonds (distance) C4'-P energy: -61.836
bonds (distance) P-C4' energy: -66.273
flat angles C4'-P-C4' energy: -76.197
flat angles P-C4'-P energy: -58.344
tors. eta vs tors. theta energy: -96.868
Dist. restrs. and SS energy: 3.483 (S_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: 71
Temperature: 1.000000
Total energy: -1250.299550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.299550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.053971 (E_RNA)
where:
Base-Base interactions energy: -887.325
where: short stacking energy: -375.679
Base-Backbone interact. energy: -0.992
local terms energy: -369.736861
where:
bonds (distance) C4'-P energy: -71.200
bonds (distance) P-C4' energy: -70.590
flat angles C4'-P-C4' energy: -71.471
flat angles P-C4'-P energy: -48.145
tors. eta vs tors. theta energy: -108.331
Dist. restrs. and SS energy: 7.754 (S_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: 71
Temperature: 1.050000
Total energy: -1208.728856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.780357 (E_RNA)
where:
Base-Base interactions energy: -872.343
where: short stacking energy: -352.652
Base-Backbone interact. energy: -1.980
local terms energy: -340.457804
where:
bonds (distance) C4'-P energy: -64.432
bonds (distance) P-C4' energy: -70.199
flat angles C4'-P-C4' energy: -71.553
flat angles P-C4'-P energy: -45.255
tors. eta vs tors. theta energy: -89.019
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: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1171.304553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.304553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.104687 (E_RNA)
where:
Base-Base interactions energy: -823.852
where: short stacking energy: -349.316
Base-Backbone interact. energy: -0.731
local terms energy: -355.521437
where:
bonds (distance) C4'-P energy: -68.206
bonds (distance) P-C4' energy: -66.782
flat angles C4'-P-C4' energy: -77.594
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -94.850
Dist. restrs. and SS energy: 8.800 (S_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: 71
Temperature: 1.150000
Total energy: -1126.886257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.886257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.542435 (E_RNA)
where:
Base-Base interactions energy: -803.840
where: short stacking energy: -305.189
Base-Backbone interact. energy: 0.923
local terms energy: -334.625306
where:
bonds (distance) C4'-P energy: -70.899
bonds (distance) P-C4' energy: -58.662
flat angles C4'-P-C4' energy: -78.176
flat angles P-C4'-P energy: -46.203
tors. eta vs tors. theta energy: -80.686
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: 7, replica: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -1106.164939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.164939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.376195 (E_RNA)
where:
Base-Base interactions energy: -800.572
where: short stacking energy: -302.499
Base-Backbone interact. energy: 5.809
local terms energy: -315.612851
where:
bonds (distance) C4'-P energy: -66.614
bonds (distance) P-C4' energy: -59.306
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -34.197
tors. eta vs tors. theta energy: -81.804
Dist. restrs. and SS energy: 4.211 (S_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: 71
Temperature: 1.250000
Total energy: -1040.824345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.824345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.680992 (E_RNA)
where:
Base-Base interactions energy: -749.507
where: short stacking energy: -284.604
Base-Backbone interact. energy: 0.593
local terms energy: -305.766869
where:
bonds (distance) C4'-P energy: -66.324
bonds (distance) P-C4' energy: -58.492
flat angles C4'-P-C4' energy: -63.004
flat angles P-C4'-P energy: -42.150
tors. eta vs tors. theta energy: -75.797
Dist. restrs. and SS energy: 13.857 (S_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: 71
Temperature: 1.300000
Total energy: -994.498782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.498782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.504770 (E_RNA)
where:
Base-Base interactions energy: -688.302
where: short stacking energy: -274.887
Base-Backbone interact. energy: 4.912
local terms energy: -322.114740
where:
bonds (distance) C4'-P energy: -60.817
bonds (distance) P-C4' energy: -70.765
flat angles C4'-P-C4' energy: -76.955
flat angles P-C4'-P energy: -39.767
tors. eta vs tors. theta energy: -73.810
Dist. restrs. and SS energy: 11.006 (S_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: 71
Temperature: 1.350000
Total energy: -912.525943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.525943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.603862 (E_RNA)
where:
Base-Base interactions energy: -670.424
where: short stacking energy: -260.259
Base-Backbone interact. energy: -1.169
local terms energy: -250.010977
where:
bonds (distance) C4'-P energy: -49.081
bonds (distance) P-C4' energy: -46.371
flat angles C4'-P-C4' energy: -60.380
flat angles P-C4'-P energy: -28.308
tors. eta vs tors. theta energy: -65.871
Dist. restrs. and SS energy: 9.078 (S_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: -1287.266414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.266414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.720751 (E_RNA)
where:
Base-Base interactions energy: -930.756
where: short stacking energy: -373.562
Base-Backbone interact. energy: -3.142
local terms energy: -359.823606
where:
bonds (distance) C4'-P energy: -66.431
bonds (distance) P-C4' energy: -64.648
flat angles C4'-P-C4' energy: -77.540
flat angles P-C4'-P energy: -56.161
tors. eta vs tors. theta energy: -95.044
Dist. restrs. and SS energy: 6.454 (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: 6
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1290.869586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.869586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.782690 (E_RNA)
where:
Base-Base interactions energy: -929.039
where: short stacking energy: -371.112
Base-Backbone interact. energy: -1.465
local terms energy: -365.278486
where:
bonds (distance) C4'-P energy: -62.226
bonds (distance) P-C4' energy: -72.462
flat angles C4'-P-C4' energy: -77.857
flat angles P-C4'-P energy: -55.438
tors. eta vs tors. theta energy: -97.295
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: 3, replica: 7
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1263.746072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.746072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.189121 (E_RNA)
where:
Base-Base interactions energy: -893.320
where: short stacking energy: -353.851
Base-Backbone interact. energy: 0.379
local terms energy: -374.248169
where:
bonds (distance) C4'-P energy: -69.146
bonds (distance) P-C4' energy: -80.416
flat angles C4'-P-C4' energy: -79.299
flat angles P-C4'-P energy: -47.066
tors. eta vs tors. theta energy: -98.321
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: 4, replica: 9
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1218.911177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.911177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.729292 (E_RNA)
where:
Base-Base interactions energy: -866.005
where: short stacking energy: -337.370
Base-Backbone interact. energy: -1.214
local terms energy: -363.510288
where:
bonds (distance) C4'-P energy: -66.815
bonds (distance) P-C4' energy: -80.192
flat angles C4'-P-C4' energy: -72.214
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -94.428
Dist. restrs. and SS energy: 11.818 (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: 1
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1189.623653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.623653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.078297 (E_RNA)
where:
Base-Base interactions energy: -867.822
where: short stacking energy: -323.826
Base-Backbone interact. energy: 0.493
local terms energy: -328.749181
where:
bonds (distance) C4'-P energy: -58.921
bonds (distance) P-C4' energy: -56.689
flat angles C4'-P-C4' energy: -73.572
flat angles P-C4'-P energy: -52.927
tors. eta vs tors. theta energy: -86.639
Dist. restrs. and SS energy: 6.455 (S_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: 72
Temperature: 1.150000
Total energy: -1182.276901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.276901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.378930 (E_RNA)
where:
Base-Base interactions energy: -849.016
where: short stacking energy: -337.441
Base-Backbone interact. energy: -1.901
local terms energy: -340.462016
where:
bonds (distance) C4'-P energy: -55.113
bonds (distance) P-C4' energy: -67.913
flat angles C4'-P-C4' energy: -67.471
flat angles P-C4'-P energy: -51.087
tors. eta vs tors. theta energy: -98.879
Dist. restrs. and SS energy: 9.102 (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: 2
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -1089.575811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.575811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.427640 (E_RNA)
where:
Base-Base interactions energy: -791.628
where: short stacking energy: -289.112
Base-Backbone interact. energy: -0.865
local terms energy: -308.934940
where:
bonds (distance) C4'-P energy: -57.449
bonds (distance) P-C4' energy: -55.700
flat angles C4'-P-C4' energy: -72.480
flat angles P-C4'-P energy: -47.250
tors. eta vs tors. theta energy: -76.056
Dist. restrs. and SS energy: 11.852 (S_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: 72
Temperature: 1.250000
Total energy: -1030.502341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.502341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.308241 (E_RNA)
where:
Base-Base interactions energy: -734.241
where: short stacking energy: -283.421
Base-Backbone interact. energy: -1.048
local terms energy: -312.019181
where:
bonds (distance) C4'-P energy: -51.107
bonds (distance) P-C4' energy: -70.674
flat angles C4'-P-C4' energy: -73.768
flat angles P-C4'-P energy: -43.826
tors. eta vs tors. theta energy: -72.644
Dist. restrs. and SS energy: 16.806 (S_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: 72
Temperature: 1.300000
Total energy: -982.898599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.898599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.375796 (E_RNA)
where:
Base-Base interactions energy: -705.706
where: short stacking energy: -292.444
Base-Backbone interact. energy: -2.217
local terms energy: -287.452859
where:
bonds (distance) C4'-P energy: -62.448
bonds (distance) P-C4' energy: -50.176
flat angles C4'-P-C4' energy: -70.338
flat angles P-C4'-P energy: -24.864
tors. eta vs tors. theta energy: -79.626
Dist. restrs. and SS energy: 12.477 (S_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: 72
Temperature: 1.350000
Total energy: -903.998869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.998869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.439590 (E_RNA)
where:
Base-Base interactions energy: -647.981
where: short stacking energy: -237.150
Base-Backbone interact. energy: -2.462
local terms energy: -265.996795
where:
bonds (distance) C4'-P energy: -59.765
bonds (distance) P-C4' energy: -56.959
flat angles C4'-P-C4' energy: -62.466
flat angles P-C4'-P energy: -28.193
tors. eta vs tors. theta energy: -58.614
Dist. restrs. and SS energy: 12.441 (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: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1279.546748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.546748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.746069 (E_RNA)
where:
Base-Base interactions energy: -923.267
where: short stacking energy: -352.357
Base-Backbone interact. energy: 8.393
local terms energy: -369.871772
where:
bonds (distance) C4'-P energy: -78.663
bonds (distance) P-C4' energy: -68.528
flat angles C4'-P-C4' energy: -79.126
flat angles P-C4'-P energy: -54.035
tors. eta vs tors. theta energy: -89.520
Dist. restrs. and SS energy: 5.199 (S_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: 73
Temperature: 0.950000
Total energy: -1256.621541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.621541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.416048 (E_RNA)
where:
Base-Base interactions energy: -894.247
where: short stacking energy: -357.453
Base-Backbone interact. energy: -2.959
local terms energy: -365.210502
where:
bonds (distance) C4'-P energy: -63.646
bonds (distance) P-C4' energy: -78.054
flat angles C4'-P-C4' energy: -71.835
flat angles P-C4'-P energy: -53.165
tors. eta vs tors. theta energy: -98.510
Dist. restrs. and SS energy: 5.795 (S_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: 73
Temperature: 1.000000
Total energy: -1247.890424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.890424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.699848 (E_RNA)
where:
Base-Base interactions energy: -873.137
where: short stacking energy: -351.565
Base-Backbone interact. energy: -1.380
local terms energy: -379.183186
where:
bonds (distance) C4'-P energy: -74.302
bonds (distance) P-C4' energy: -70.406
flat angles C4'-P-C4' energy: -79.309
flat angles P-C4'-P energy: -53.547
tors. eta vs tors. theta energy: -101.619
Dist. restrs. and SS energy: 5.809 (S_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: 73
Temperature: 1.050000
Total energy: -1201.898081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.898081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.686201 (E_RNA)
where:
Base-Base interactions energy: -849.889
where: short stacking energy: -334.939
Base-Backbone interact. energy: -2.095
local terms energy: -356.701886
where:
bonds (distance) C4'-P energy: -69.953
bonds (distance) P-C4' energy: -67.296
flat angles C4'-P-C4' energy: -72.314
flat angles P-C4'-P energy: -56.868
tors. eta vs tors. theta energy: -90.271
Dist. restrs. and SS energy: 6.788 (S_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: 73
Temperature: 1.100000
Total energy: -1198.217929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.217929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.403641 (E_RNA)
where:
Base-Base interactions energy: -872.042
where: short stacking energy: -333.866
Base-Backbone interact. energy: 0.274
local terms energy: -337.635417
where:
bonds (distance) C4'-P energy: -56.908
bonds (distance) P-C4' energy: -62.052
flat angles C4'-P-C4' energy: -82.724
flat angles P-C4'-P energy: -50.305
tors. eta vs tors. theta energy: -85.647
Dist. restrs. and SS energy: 11.186 (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: 5
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1138.901683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.901683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.631307 (E_RNA)
where:
Base-Base interactions energy: -818.337
where: short stacking energy: -316.670
Base-Backbone interact. energy: -0.542
local terms energy: -328.752223
where:
bonds (distance) C4'-P energy: -50.066
bonds (distance) P-C4' energy: -71.039
flat angles C4'-P-C4' energy: -73.660
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -94.180
Dist. restrs. and SS energy: 8.730 (S_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: 73
Temperature: 1.200000
Total energy: -1081.189314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.189314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.675770 (E_RNA)
where:
Base-Base interactions energy: -766.024
where: short stacking energy: -294.678
Base-Backbone interact. energy: 0.076
local terms energy: -326.727819
where:
bonds (distance) C4'-P energy: -62.572
bonds (distance) P-C4' energy: -60.587
flat angles C4'-P-C4' energy: -79.130
flat angles P-C4'-P energy: -48.939
tors. eta vs tors. theta energy: -75.500
Dist. restrs. and SS energy: 11.486 (S_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: 73
Temperature: 1.250000
Total energy: -1020.291218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.361491 (E_RNA)
where:
Base-Base interactions energy: -729.538
where: short stacking energy: -258.312
Base-Backbone interact. energy: 2.968
local terms energy: -300.791876
where:
bonds (distance) C4'-P energy: -62.318
bonds (distance) P-C4' energy: -65.767
flat angles C4'-P-C4' energy: -56.962
flat angles P-C4'-P energy: -47.231
tors. eta vs tors. theta energy: -68.515
Dist. restrs. and SS energy: 7.070 (S_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: 73
Temperature: 1.300000
Total energy: -1003.549932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.549932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.018001 (E_RNA)
where:
Base-Base interactions energy: -742.534
where: short stacking energy: -285.652
Base-Backbone interact. energy: -1.451
local terms energy: -271.032432
where:
bonds (distance) C4'-P energy: -38.577
bonds (distance) P-C4' energy: -52.660
flat angles C4'-P-C4' energy: -59.426
flat angles P-C4'-P energy: -39.851
tors. eta vs tors. theta energy: -80.518
Dist. restrs. and SS energy: 11.468 (S_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: 73
Temperature: 1.350000
Total energy: -908.173417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.173417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.896127 (E_RNA)
where:
Base-Base interactions energy: -666.400
where: short stacking energy: -266.576
Base-Backbone interact. energy: -1.022
local terms energy: -257.474360
where:
bonds (distance) C4'-P energy: -37.104
bonds (distance) P-C4' energy: -56.976
flat angles C4'-P-C4' energy: -65.692
flat angles P-C4'-P energy: -36.469
tors. eta vs tors. theta energy: -61.233
Dist. restrs. and SS energy: 16.723 (S_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: 74
Temperature: 0.900000
Total energy: -1303.409594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.409594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.010017 (E_RNA)
where:
Base-Base interactions energy: -925.373
where: short stacking energy: -375.300
Base-Backbone interact. energy: -1.114
local terms energy: -380.522542
where:
bonds (distance) C4'-P energy: -82.655
bonds (distance) P-C4' energy: -71.472
flat angles C4'-P-C4' energy: -75.731
flat angles P-C4'-P energy: -50.339
tors. eta vs tors. theta energy: -100.326
Dist. restrs. and SS energy: 3.600 (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: 74
Temperature: 0.950000
Total energy: -1250.392269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.392269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.494521 (E_RNA)
where:
Base-Base interactions energy: -907.724
where: short stacking energy: -340.788
Base-Backbone interact. energy: -1.913
local terms energy: -345.856978
where:
bonds (distance) C4'-P energy: -66.970
bonds (distance) P-C4' energy: -67.830
flat angles C4'-P-C4' energy: -75.485
flat angles P-C4'-P energy: -43.795
tors. eta vs tors. theta energy: -91.777
Dist. restrs. and SS energy: 5.102 (S_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: 74
Temperature: 1.000000
Total energy: -1242.594428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.594428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.230855 (E_RNA)
where:
Base-Base interactions energy: -868.874
where: short stacking energy: -344.472
Base-Backbone interact. energy: -0.529
local terms energy: -375.827121
where:
bonds (distance) C4'-P energy: -66.572
bonds (distance) P-C4' energy: -74.763
flat angles C4'-P-C4' energy: -84.448
flat angles P-C4'-P energy: -51.885
tors. eta vs tors. theta energy: -98.159
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: 1
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1198.803568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.803568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.571288 (E_RNA)
where:
Base-Base interactions energy: -848.096
where: short stacking energy: -307.588
Base-Backbone interact. energy: 1.204
local terms energy: -355.679395
where:
bonds (distance) C4'-P energy: -55.988
bonds (distance) P-C4' energy: -78.249
flat angles C4'-P-C4' energy: -76.782
flat angles P-C4'-P energy: -48.118
tors. eta vs tors. theta energy: -96.543
Dist. restrs. and SS energy: 3.768 (S_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: 74
Temperature: 1.100000
Total energy: -1208.229118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.229118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.684653 (E_RNA)
where:
Base-Base interactions energy: -873.269
where: short stacking energy: -338.399
Base-Backbone interact. energy: -1.584
local terms energy: -342.831665
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -60.818
flat angles C4'-P-C4' energy: -74.209
flat angles P-C4'-P energy: -54.164
tors. eta vs tors. theta energy: -90.174
Dist. restrs. and SS energy: 9.456 (S_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: 74
Temperature: 1.150000
Total energy: -1159.946420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.946420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.550492 (E_RNA)
where:
Base-Base interactions energy: -834.182
where: short stacking energy: -325.561
Base-Backbone interact. energy: -1.290
local terms energy: -329.079060
where:
bonds (distance) C4'-P energy: -54.697
bonds (distance) P-C4' energy: -67.460
flat angles C4'-P-C4' energy: -69.742
flat angles P-C4'-P energy: -46.908
tors. eta vs tors. theta energy: -90.272
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: 7, replica: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -1066.891849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.891849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.188612 (E_RNA)
where:
Base-Base interactions energy: -776.314
where: short stacking energy: -290.496
Base-Backbone interact. energy: 0.672
local terms energy: -306.546650
where:
bonds (distance) C4'-P energy: -61.450
bonds (distance) P-C4' energy: -70.616
flat angles C4'-P-C4' energy: -60.458
flat angles P-C4'-P energy: -39.192
tors. eta vs tors. theta energy: -74.830
Dist. restrs. and SS energy: 15.297 (S_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: 74
Temperature: 1.250000
Total energy: -1047.285404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.285404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.987076 (E_RNA)
where:
Base-Base interactions energy: -773.346
where: short stacking energy: -308.672
Base-Backbone interact. energy: 3.550
local terms energy: -289.190438
where:
bonds (distance) C4'-P energy: -62.267
bonds (distance) P-C4' energy: -48.792
flat angles C4'-P-C4' energy: -59.325
flat angles P-C4'-P energy: -45.705
tors. eta vs tors. theta energy: -73.101
Dist. restrs. and SS energy: 11.702 (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: 3
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -981.088992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.088992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.761666 (E_RNA)
where:
Base-Base interactions energy: -711.632
where: short stacking energy: -265.028
Base-Backbone interact. energy: 0.143
local terms energy: -284.272587
where:
bonds (distance) C4'-P energy: -51.806
bonds (distance) P-C4' energy: -68.140
flat angles C4'-P-C4' energy: -77.087
flat angles P-C4'-P energy: -38.144
tors. eta vs tors. theta energy: -49.097
Dist. restrs. and SS energy: 14.673 (S_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: 74
Temperature: 1.350000
Total energy: -927.655511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.655511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.559585 (E_RNA)
where:
Base-Base interactions energy: -697.589
where: short stacking energy: -253.499
Base-Backbone interact. energy: 1.665
local terms energy: -244.635341
where:
bonds (distance) C4'-P energy: -51.979
bonds (distance) P-C4' energy: -55.665
flat angles C4'-P-C4' energy: -42.649
flat angles P-C4'-P energy: -30.245
tors. eta vs tors. theta energy: -64.097
Dist. restrs. and SS energy: 12.904 (S_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: 75
Temperature: 0.900000
Total energy: -1310.354355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.354355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.330216 (E_RNA)
where:
Base-Base interactions energy: -940.031
where: short stacking energy: -386.390
Base-Backbone interact. energy: -0.264
local terms energy: -374.034595
where:
bonds (distance) C4'-P energy: -74.400
bonds (distance) P-C4' energy: -69.916
flat angles C4'-P-C4' energy: -77.205
flat angles P-C4'-P energy: -52.676
tors. eta vs tors. theta energy: -99.838
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: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1285.033542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.201706 (E_RNA)
where:
Base-Base interactions energy: -924.094
where: short stacking energy: -371.843
Base-Backbone interact. energy: -0.874
local terms energy: -364.233629
where:
bonds (distance) C4'-P energy: -55.295
bonds (distance) P-C4' energy: -68.652
flat angles C4'-P-C4' energy: -75.368
flat angles P-C4'-P energy: -55.887
tors. eta vs tors. theta energy: -109.032
Dist. restrs. and SS energy: 4.168 (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: 8
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1221.541299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.541299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.172347 (E_RNA)
where:
Base-Base interactions energy: -880.999
where: short stacking energy: -358.469
Base-Backbone interact. energy: -1.234
local terms energy: -347.940265
where:
bonds (distance) C4'-P energy: -61.485
bonds (distance) P-C4' energy: -72.163
flat angles C4'-P-C4' energy: -76.769
flat angles P-C4'-P energy: -48.335
tors. eta vs tors. theta energy: -89.188
Dist. restrs. and SS energy: 8.631 (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: 1
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1181.733285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.733285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.510632 (E_RNA)
where:
Base-Base interactions energy: -837.815
where: short stacking energy: -329.055
Base-Backbone interact. energy: -2.477
local terms energy: -346.217779
where:
bonds (distance) C4'-P energy: -61.758
bonds (distance) P-C4' energy: -64.791
flat angles C4'-P-C4' energy: -77.521
flat angles P-C4'-P energy: -56.051
tors. eta vs tors. theta energy: -86.097
Dist. restrs. and SS energy: 4.777 (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: 9
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1205.318273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.318273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.749942 (E_RNA)
where:
Base-Base interactions energy: -880.667
where: short stacking energy: -362.785
Base-Backbone interact. energy: 0.002
local terms energy: -335.085143
where:
bonds (distance) C4'-P energy: -49.492
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -75.792
flat angles P-C4'-P energy: -53.537
tors. eta vs tors. theta energy: -93.729
Dist. restrs. and SS energy: 10.432 (S_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: 75
Temperature: 1.150000
Total energy: -1143.695245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.695245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.245259 (E_RNA)
where:
Base-Base interactions energy: -842.476
where: short stacking energy: -334.149
Base-Backbone interact. energy: -0.650
local terms energy: -303.119291
where:
bonds (distance) C4'-P energy: -46.860
bonds (distance) P-C4' energy: -57.632
flat angles C4'-P-C4' energy: -64.422
flat angles P-C4'-P energy: -45.135
tors. eta vs tors. theta energy: -89.071
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: 7, replica: 10
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -1066.369294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.369294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.571104 (E_RNA)
where:
Base-Base interactions energy: -759.820
where: short stacking energy: -322.815
Base-Backbone interact. energy: -0.545
local terms energy: -320.205967
where:
bonds (distance) C4'-P energy: -48.939
bonds (distance) P-C4' energy: -69.374
flat angles C4'-P-C4' energy: -78.349
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -78.535
Dist. restrs. and SS energy: 14.202 (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: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -1010.999107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.999107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.404704 (E_RNA)
where:
Base-Base interactions energy: -734.313
where: short stacking energy: -284.424
Base-Backbone interact. energy: -0.571
local terms energy: -287.520995
where:
bonds (distance) C4'-P energy: -66.769
bonds (distance) P-C4' energy: -46.996
flat angles C4'-P-C4' energy: -68.888
flat angles P-C4'-P energy: -35.879
tors. eta vs tors. theta energy: -68.990
Dist. restrs. and SS energy: 11.406 (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: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -991.259877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.110127 (E_RNA)
where:
Base-Base interactions energy: -733.456
where: short stacking energy: -289.038
Base-Backbone interact. energy: 1.826
local terms energy: -273.480671
where:
bonds (distance) C4'-P energy: -52.748
bonds (distance) P-C4' energy: -60.971
flat angles C4'-P-C4' energy: -64.241
flat angles P-C4'-P energy: -33.865
tors. eta vs tors. theta energy: -61.655
Dist. restrs. and SS energy: 13.850 (S_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: 75
Temperature: 1.350000
Total energy: -929.368975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.368975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.657635 (E_RNA)
where:
Base-Base interactions energy: -659.013
where: short stacking energy: -234.831
Base-Backbone interact. energy: 0.295
local terms energy: -283.939250
where:
bonds (distance) C4'-P energy: -60.054
bonds (distance) P-C4' energy: -58.143
flat angles C4'-P-C4' energy: -55.913
flat angles P-C4'-P energy: -45.495
tors. eta vs tors. theta energy: -64.335
Dist. restrs. and SS energy: 13.289 (S_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: 76
Temperature: 0.900000
Total energy: -1311.403132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.403132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.350592 (E_RNA)
where:
Base-Base interactions energy: -926.527
where: short stacking energy: -378.518
Base-Backbone interact. energy: -3.213
local terms energy: -384.610753
where:
bonds (distance) C4'-P energy: -79.203
bonds (distance) P-C4' energy: -70.431
flat angles C4'-P-C4' energy: -81.154
flat angles P-C4'-P energy: -51.178
tors. eta vs tors. theta energy: -102.645
Dist. restrs. and SS energy: 2.947 (S_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: 76
Temperature: 0.950000
Total energy: -1281.092705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.092705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.567739 (E_RNA)
where:
Base-Base interactions energy: -927.315
where: short stacking energy: -364.700
Base-Backbone interact. energy: -0.742
local terms energy: -358.510495
where:
bonds (distance) C4'-P energy: -76.744
bonds (distance) P-C4' energy: -68.061
flat angles C4'-P-C4' energy: -73.910
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -91.605
Dist. restrs. and SS energy: 5.475 (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: 8
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1234.504557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.504557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.330060 (E_RNA)
where:
Base-Base interactions energy: -891.776
where: short stacking energy: -347.466
Base-Backbone interact. energy: 1.143
local terms energy: -351.696342
where:
bonds (distance) C4'-P energy: -64.894
bonds (distance) P-C4' energy: -69.260
flat angles C4'-P-C4' energy: -78.071
flat angles P-C4'-P energy: -50.702
tors. eta vs tors. theta energy: -88.770
Dist. restrs. and SS energy: 7.826 (S_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: 76
Temperature: 1.050000
Total energy: -1189.608835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.697915 (E_RNA)
where:
Base-Base interactions energy: -864.182
where: short stacking energy: -315.986
Base-Backbone interact. energy: -2.036
local terms energy: -327.479454
where:
bonds (distance) C4'-P energy: -67.606
bonds (distance) P-C4' energy: -67.243
flat angles C4'-P-C4' energy: -72.453
flat angles P-C4'-P energy: -37.499
tors. eta vs tors. theta energy: -82.677
Dist. restrs. and SS energy: 4.089 (S_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: 76
Temperature: 1.100000
Total energy: -1225.177546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.177546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.916692 (E_RNA)
where:
Base-Base interactions energy: -880.928
where: short stacking energy: -339.943
Base-Backbone interact. energy: 1.332
local terms energy: -350.320026
where:
bonds (distance) C4'-P energy: -71.004
bonds (distance) P-C4' energy: -74.403
flat angles C4'-P-C4' energy: -69.125
flat angles P-C4'-P energy: -53.073
tors. eta vs tors. theta energy: -82.715
Dist. restrs. and SS energy: 4.739 (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: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1197.545632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.545632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.794504 (E_RNA)
where:
Base-Base interactions energy: -875.290
where: short stacking energy: -346.605
Base-Backbone interact. energy: -0.016
local terms energy: -330.487819
where:
bonds (distance) C4'-P energy: -57.769
bonds (distance) P-C4' energy: -61.429
flat angles C4'-P-C4' energy: -68.586
flat angles P-C4'-P energy: -45.956
tors. eta vs tors. theta energy: -96.747
Dist. restrs. and SS energy: 8.249 (S_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: 76
Temperature: 1.200000
Total energy: -1040.904573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.904573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.699996 (E_RNA)
where:
Base-Base interactions energy: -748.853
where: short stacking energy: -281.724
Base-Backbone interact. energy: -2.983
local terms energy: -296.863867
where:
bonds (distance) C4'-P energy: -40.961
bonds (distance) P-C4' energy: -54.867
flat angles C4'-P-C4' energy: -75.450
flat angles P-C4'-P energy: -47.554
tors. eta vs tors. theta energy: -78.031
Dist. restrs. and SS energy: 7.795 (S_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: 76
Temperature: 1.250000
Total energy: -1039.650037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.787170 (E_RNA)
where:
Base-Base interactions energy: -759.325
where: short stacking energy: -301.772
Base-Backbone interact. energy: 6.223
local terms energy: -300.686014
where:
bonds (distance) C4'-P energy: -57.540
bonds (distance) P-C4' energy: -54.946
flat angles C4'-P-C4' energy: -71.439
flat angles P-C4'-P energy: -35.385
tors. eta vs tors. theta energy: -81.376
Dist. restrs. and SS energy: 14.137 (S_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: 76
Temperature: 1.300000
Total energy: -990.929585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.929585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.868359 (E_RNA)
where:
Base-Base interactions energy: -745.357
where: short stacking energy: -274.337
Base-Backbone interact. energy: 6.352
local terms energy: -261.863549
where:
bonds (distance) C4'-P energy: -46.163
bonds (distance) P-C4' energy: -55.805
flat angles C4'-P-C4' energy: -60.046
flat angles P-C4'-P energy: -39.064
tors. eta vs tors. theta energy: -60.785
Dist. restrs. and SS energy: 9.939 (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: 4
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -918.620143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.620143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.404111 (E_RNA)
where:
Base-Base interactions energy: -671.090
where: short stacking energy: -266.563
Base-Backbone interact. energy: 0.700
local terms energy: -262.014179
where:
bonds (distance) C4'-P energy: -49.992
bonds (distance) P-C4' energy: -62.803
flat angles C4'-P-C4' energy: -55.258
flat angles P-C4'-P energy: -29.119
tors. eta vs tors. theta energy: -64.842
Dist. restrs. and SS energy: 13.784 (S_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: 77
Temperature: 0.900000
Total energy: -1292.775696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.775696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.304222 (E_RNA)
where:
Base-Base interactions energy: -913.983
where: short stacking energy: -376.308
Base-Backbone interact. energy: -1.751
local terms energy: -381.570146
where:
bonds (distance) C4'-P energy: -71.915
bonds (distance) P-C4' energy: -69.379
flat angles C4'-P-C4' energy: -87.313
flat angles P-C4'-P energy: -47.552
tors. eta vs tors. theta energy: -105.413
Dist. restrs. and SS energy: 4.529 (S_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: 77
Temperature: 0.950000
Total energy: -1272.072365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.072365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.898764 (E_RNA)
where:
Base-Base interactions energy: -898.745
where: short stacking energy: -356.318
Base-Backbone interact. energy: -4.544
local terms energy: -373.610380
where:
bonds (distance) C4'-P energy: -73.760
bonds (distance) P-C4' energy: -65.948
flat angles C4'-P-C4' energy: -78.141
flat angles P-C4'-P energy: -57.297
tors. eta vs tors. theta energy: -98.464
Dist. restrs. and SS energy: 4.826 (S_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: 77
Temperature: 1.000000
Total energy: -1214.372383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.372383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.123262 (E_RNA)
where:
Base-Base interactions energy: -882.773
where: short stacking energy: -350.395
Base-Backbone interact. energy: 0.108
local terms energy: -338.458222
where:
bonds (distance) C4'-P energy: -55.421
bonds (distance) P-C4' energy: -77.474
flat angles C4'-P-C4' energy: -73.801
flat angles P-C4'-P energy: -40.268
tors. eta vs tors. theta energy: -91.493
Dist. restrs. and SS energy: 6.751 (S_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: 77
Temperature: 1.050000
Total energy: -1208.977477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.435947 (E_RNA)
where:
Base-Base interactions energy: -865.514
where: short stacking energy: -345.410
Base-Backbone interact. energy: 0.770
local terms energy: -350.691151
where:
bonds (distance) C4'-P energy: -71.408
bonds (distance) P-C4' energy: -74.647
flat angles C4'-P-C4' energy: -67.614
flat angles P-C4'-P energy: -51.070
tors. eta vs tors. theta energy: -85.952
Dist. restrs. and SS energy: 6.458 (S_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: 77
Temperature: 1.100000
Total energy: -1193.220299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.220299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.589247 (E_RNA)
where:
Base-Base interactions energy: -857.926
where: short stacking energy: -332.238
Base-Backbone interact. energy: 0.330
local terms energy: -346.992396
where:
bonds (distance) C4'-P energy: -69.938
bonds (distance) P-C4' energy: -65.940
flat angles C4'-P-C4' energy: -77.183
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -86.191
Dist. restrs. and SS energy: 11.369 (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: 5
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1188.475436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.475436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.939078 (E_RNA)
where:
Base-Base interactions energy: -852.121
where: short stacking energy: -350.841
Base-Backbone interact. energy: -0.366
local terms energy: -340.451734
where:
bonds (distance) C4'-P energy: -69.911
bonds (distance) P-C4' energy: -52.340
flat angles C4'-P-C4' energy: -71.521
flat angles P-C4'-P energy: -50.449
tors. eta vs tors. theta energy: -96.231
Dist. restrs. and SS energy: 4.464 (S_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: -1050.641990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.641990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.290277 (E_RNA)
where:
Base-Base interactions energy: -764.165
where: short stacking energy: -296.214
Base-Backbone interact. energy: -1.829
local terms energy: -292.296102
where:
bonds (distance) C4'-P energy: -58.515
bonds (distance) P-C4' energy: -50.664
flat angles C4'-P-C4' energy: -67.728
flat angles P-C4'-P energy: -42.753
tors. eta vs tors. theta energy: -72.636
Dist. restrs. and SS energy: 7.648 (S_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: 77
Temperature: 1.250000
Total energy: -976.118121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.118121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.926233 (E_RNA)
where:
Base-Base interactions energy: -711.089
where: short stacking energy: -260.083
Base-Backbone interact. energy: 0.940
local terms energy: -274.777199
where:
bonds (distance) C4'-P energy: -68.559
bonds (distance) P-C4' energy: -51.484
flat angles C4'-P-C4' energy: -62.652
flat angles P-C4'-P energy: -31.270
tors. eta vs tors. theta energy: -60.811
Dist. restrs. and SS energy: 8.808 (S_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: 77
Temperature: 1.300000
Total energy: -970.002996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.002996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.703537 (E_RNA)
where:
Base-Base interactions energy: -700.723
where: short stacking energy: -269.806
Base-Backbone interact. energy: 1.999
local terms energy: -290.980025
where:
bonds (distance) C4'-P energy: -59.212
bonds (distance) P-C4' energy: -61.617
flat angles C4'-P-C4' energy: -60.113
flat angles P-C4'-P energy: -40.362
tors. eta vs tors. theta energy: -69.676
Dist. restrs. and SS energy: 19.701 (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: 4
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -951.365937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.365937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.939837 (E_RNA)
where:
Base-Base interactions energy: -694.482
where: short stacking energy: -255.919
Base-Backbone interact. energy: -2.060
local terms energy: -265.397629
where:
bonds (distance) C4'-P energy: -40.211
bonds (distance) P-C4' energy: -57.822
flat angles C4'-P-C4' energy: -64.404
flat angles P-C4'-P energy: -37.851
tors. eta vs tors. theta energy: -65.109
Dist. restrs. and SS energy: 10.574 (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: 6
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1324.970772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.970772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.007980 (E_RNA)
where:
Base-Base interactions energy: -957.262
where: short stacking energy: -405.577
Base-Backbone interact. energy: 2.096
local terms energy: -372.842203
where:
bonds (distance) C4'-P energy: -70.174
bonds (distance) P-C4' energy: -72.018
flat angles C4'-P-C4' energy: -79.352
flat angles P-C4'-P energy: -45.177
tors. eta vs tors. theta energy: -106.121
Dist. restrs. and SS energy: 3.037 (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: 7
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1306.675908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.675908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.832607 (E_RNA)
where:
Base-Base interactions energy: -930.132
where: short stacking energy: -400.809
Base-Backbone interact. energy: -1.693
local terms energy: -383.008472
where:
bonds (distance) C4'-P energy: -66.726
bonds (distance) P-C4' energy: -74.920
flat angles C4'-P-C4' energy: -80.916
flat angles P-C4'-P energy: -54.348
tors. eta vs tors. theta energy: -106.098
Dist. restrs. and SS energy: 8.157 (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: 8
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1252.697606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.697606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.530651 (E_RNA)
where:
Base-Base interactions energy: -887.817
where: short stacking energy: -343.833
Base-Backbone interact. energy: -1.673
local terms energy: -371.041364
where:
bonds (distance) C4'-P energy: -66.118
bonds (distance) P-C4' energy: -74.764
flat angles C4'-P-C4' energy: -81.378
flat angles P-C4'-P energy: -56.051
tors. eta vs tors. theta energy: -92.730
Dist. restrs. and SS energy: 7.833 (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: 1
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1177.140962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.140962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.944830 (E_RNA)
where:
Base-Base interactions energy: -856.098
where: short stacking energy: -320.811
Base-Backbone interact. energy: -1.589
local terms energy: -323.257417
where:
bonds (distance) C4'-P energy: -58.476
bonds (distance) P-C4' energy: -62.495
flat angles C4'-P-C4' energy: -67.814
flat angles P-C4'-P energy: -55.959
tors. eta vs tors. theta energy: -78.514
Dist. restrs. and SS energy: 3.804 (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: 9
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1197.895652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.790113 (E_RNA)
where:
Base-Base interactions energy: -876.007
where: short stacking energy: -329.387
Base-Backbone interact. energy: -2.061
local terms energy: -323.721727
where:
bonds (distance) C4'-P energy: -53.352
bonds (distance) P-C4' energy: -63.353
flat angles C4'-P-C4' energy: -63.874
flat angles P-C4'-P energy: -53.915
tors. eta vs tors. theta energy: -89.228
Dist. restrs. and SS energy: 3.894 (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: 5
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -1176.433339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.433339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.339293 (E_RNA)
where:
Base-Base interactions energy: -847.659
where: short stacking energy: -348.701
Base-Backbone interact. energy: -0.867
local terms energy: -336.813458
where:
bonds (distance) C4'-P energy: -65.221
bonds (distance) P-C4' energy: -58.528
flat angles C4'-P-C4' energy: -68.131
flat angles P-C4'-P energy: -43.293
tors. eta vs tors. theta energy: -101.642
Dist. restrs. and SS energy: 8.906 (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: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1034.028905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.028905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.957852 (E_RNA)
where:
Base-Base interactions energy: -741.794
where: short stacking energy: -292.713
Base-Backbone interact. energy: -0.841
local terms energy: -308.323365
where:
bonds (distance) C4'-P energy: -60.925
bonds (distance) P-C4' energy: -54.181
flat angles C4'-P-C4' energy: -71.488
flat angles P-C4'-P energy: -41.488
tors. eta vs tors. theta energy: -80.241
Dist. restrs. and SS energy: 16.929 (S_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: 78
Temperature: 1.250000
Total energy: -982.160603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.160603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.824854 (E_RNA)
where:
Base-Base interactions energy: -717.922
where: short stacking energy: -275.714
Base-Backbone interact. energy: -2.649
local terms energy: -276.254151
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -68.816
flat angles P-C4'-P energy: -36.243
tors. eta vs tors. theta energy: -60.285
Dist. restrs. and SS energy: 14.664 (S_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: 78
Temperature: 1.300000
Total energy: -1015.639229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.639229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.171148 (E_RNA)
where:
Base-Base interactions energy: -743.118
where: short stacking energy: -289.225
Base-Backbone interact. energy: -1.270
local terms energy: -278.783324
where:
bonds (distance) C4'-P energy: -49.296
bonds (distance) P-C4' energy: -47.461
flat angles C4'-P-C4' energy: -68.318
flat angles P-C4'-P energy: -43.643
tors. eta vs tors. theta energy: -70.066
Dist. restrs. and SS energy: 7.532 (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: 78
Temperature: 1.350000
Total energy: -925.815898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.815898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.564568 (E_RNA)
where:
Base-Base interactions energy: -675.276
where: short stacking energy: -242.027
Base-Backbone interact. energy: 1.325
local terms energy: -261.613918
where:
bonds (distance) C4'-P energy: -47.050
bonds (distance) P-C4' energy: -53.397
flat angles C4'-P-C4' energy: -61.592
flat angles P-C4'-P energy: -43.774
tors. eta vs tors. theta energy: -55.800
Dist. restrs. and SS energy: 9.749 (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: 6
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1316.057806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.057806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.368058 (E_RNA)
where:
Base-Base interactions energy: -923.945
where: short stacking energy: -384.583
Base-Backbone interact. energy: -1.074
local terms energy: -395.349195
where:
bonds (distance) C4'-P energy: -77.616
bonds (distance) P-C4' energy: -76.759
flat angles C4'-P-C4' energy: -83.013
flat angles P-C4'-P energy: -55.919
tors. eta vs tors. theta energy: -102.042
Dist. restrs. and SS energy: 4.310 (S_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: 79
Temperature: 0.950000
Total energy: -1285.832609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.832609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.140528 (E_RNA)
where:
Base-Base interactions energy: -901.145
where: short stacking energy: -378.169
Base-Backbone interact. energy: -0.784
local terms energy: -393.211598
where:
bonds (distance) C4'-P energy: -72.130
bonds (distance) P-C4' energy: -69.970
flat angles C4'-P-C4' energy: -86.962
flat angles P-C4'-P energy: -55.187
tors. eta vs tors. theta energy: -108.962
Dist. restrs. and SS energy: 9.308 (S_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: 79
Temperature: 1.000000
Total energy: -1231.971831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.971831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.551989 (E_RNA)
where:
Base-Base interactions energy: -902.870
where: short stacking energy: -349.181
Base-Backbone interact. energy: -2.476
local terms energy: -334.205907
where:
bonds (distance) C4'-P energy: -59.789
bonds (distance) P-C4' energy: -67.120
flat angles C4'-P-C4' energy: -72.723
flat angles P-C4'-P energy: -42.485
tors. eta vs tors. theta energy: -92.088
Dist. restrs. and SS energy: 7.580 (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: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1217.138865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.138865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.663509 (E_RNA)
where:
Base-Base interactions energy: -889.979
where: short stacking energy: -348.450
Base-Backbone interact. energy: 0.144
local terms energy: -330.827782
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -63.911
flat angles C4'-P-C4' energy: -76.320
flat angles P-C4'-P energy: -43.824
tors. eta vs tors. theta energy: -83.597
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: 5, replica: 1
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1148.407620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.407620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.017193 (E_RNA)
where:
Base-Base interactions energy: -814.389
where: short stacking energy: -317.603
Base-Backbone interact. energy: 0.641
local terms energy: -342.269439
where:
bonds (distance) C4'-P energy: -60.393
bonds (distance) P-C4' energy: -70.562
flat angles C4'-P-C4' energy: -79.095
flat angles P-C4'-P energy: -42.959
tors. eta vs tors. theta energy: -89.261
Dist. restrs. and SS energy: 7.610 (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: 5
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1171.828812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.776567 (E_RNA)
where:
Base-Base interactions energy: -849.200
where: short stacking energy: -340.569
Base-Backbone interact. energy: 0.027
local terms energy: -326.603258
where:
bonds (distance) C4'-P energy: -58.196
bonds (distance) P-C4' energy: -59.149
flat angles C4'-P-C4' energy: -72.593
flat angles P-C4'-P energy: -33.114
tors. eta vs tors. theta energy: -103.552
Dist. restrs. and SS energy: 3.948 (S_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: 79
Temperature: 1.200000
Total energy: -1078.494659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.494659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.533570 (E_RNA)
where:
Base-Base interactions energy: -741.140
where: short stacking energy: -306.282
Base-Backbone interact. energy: -1.874
local terms energy: -348.519297
where:
bonds (distance) C4'-P energy: -68.639
bonds (distance) P-C4' energy: -69.609
flat angles C4'-P-C4' energy: -77.586
flat angles P-C4'-P energy: -50.721
tors. eta vs tors. theta energy: -81.965
Dist. restrs. and SS energy: 13.039 (S_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: 79
Temperature: 1.250000
Total energy: -1033.256066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.762210 (E_RNA)
where:
Base-Base interactions energy: -728.128
where: short stacking energy: -289.807
Base-Backbone interact. energy: 1.020
local terms energy: -321.654130
where:
bonds (distance) C4'-P energy: -67.411
bonds (distance) P-C4' energy: -53.165
flat angles C4'-P-C4' energy: -75.487
flat angles P-C4'-P energy: -51.687
tors. eta vs tors. theta energy: -73.904
Dist. restrs. and SS energy: 15.506 (S_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: 79
Temperature: 1.300000
Total energy: -953.025552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.025552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.454447 (E_RNA)
where:
Base-Base interactions energy: -677.733
where: short stacking energy: -253.471
Base-Backbone interact. energy: 2.042
local terms energy: -294.763287
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -73.351
flat angles C4'-P-C4' energy: -65.432
flat angles P-C4'-P energy: -35.998
tors. eta vs tors. theta energy: -66.465
Dist. restrs. and SS energy: 17.429 (S_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: 79
Temperature: 1.350000
Total energy: -922.101631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.101631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.674679 (E_RNA)
where:
Base-Base interactions energy: -656.355
where: short stacking energy: -248.874
Base-Backbone interact. energy: -1.333
local terms energy: -277.986411
where:
bonds (distance) C4'-P energy: -53.204
bonds (distance) P-C4' energy: -61.160
flat angles C4'-P-C4' energy: -53.914
flat angles P-C4'-P energy: -39.633
tors. eta vs tors. theta energy: -70.076
Dist. restrs. and SS energy: 13.573 (S_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: 80
Temperature: 0.900000
Total energy: -1311.491989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.491989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.143579 (E_RNA)
where:
Base-Base interactions energy: -946.421
where: short stacking energy: -379.625
Base-Backbone interact. energy: -0.432
local terms energy: -368.291249
where:
bonds (distance) C4'-P energy: -69.481
bonds (distance) P-C4' energy: -64.031
flat angles C4'-P-C4' energy: -81.753
flat angles P-C4'-P energy: -52.315
tors. eta vs tors. theta energy: -100.711
Dist. restrs. and SS energy: 3.652 (S_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: 80
Temperature: 0.950000
Total energy: -1283.699985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.699985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.276494 (E_RNA)
where:
Base-Base interactions energy: -907.129
where: short stacking energy: -365.934
Base-Backbone interact. energy: -2.993
local terms energy: -379.153683
where:
bonds (distance) C4'-P energy: -65.898
bonds (distance) P-C4' energy: -71.719
flat angles C4'-P-C4' energy: -83.360
flat angles P-C4'-P energy: -52.652
tors. eta vs tors. theta energy: -105.524
Dist. restrs. and SS energy: 5.577 (S_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: 80
Temperature: 1.000000
Total energy: -1231.407037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.407037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.308728 (E_RNA)
where:
Base-Base interactions energy: -896.315
where: short stacking energy: -336.754
Base-Backbone interact. energy: -0.995
local terms energy: -338.999487
where:
bonds (distance) C4'-P energy: -65.904
bonds (distance) P-C4' energy: -71.574
flat angles C4'-P-C4' energy: -71.831
flat angles P-C4'-P energy: -46.466
tors. eta vs tors. theta energy: -83.224
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: 4, replica: 8
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1187.435239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.435239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.712359 (E_RNA)
where:
Base-Base interactions energy: -858.518
where: short stacking energy: -331.520
Base-Backbone interact. energy: 1.483
local terms energy: -337.677433
where:
bonds (distance) C4'-P energy: -64.432
bonds (distance) P-C4' energy: -67.237
flat angles C4'-P-C4' energy: -67.443
flat angles P-C4'-P energy: -51.464
tors. eta vs tors. theta energy: -87.102
Dist. restrs. and SS energy: 7.277 (S_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: 80
Temperature: 1.100000
Total energy: -1176.102746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.798875 (E_RNA)
where:
Base-Base interactions energy: -852.642
where: short stacking energy: -347.421
Base-Backbone interact. energy: -2.361
local terms energy: -326.795185
where:
bonds (distance) C4'-P energy: -57.749
bonds (distance) P-C4' energy: -68.099
flat angles C4'-P-C4' energy: -70.064
flat angles P-C4'-P energy: -38.296
tors. eta vs tors. theta energy: -92.588
Dist. restrs. and SS energy: 5.696 (S_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: 80
Temperature: 1.150000
Total energy: -1172.842401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.842401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.664905 (E_RNA)
where:
Base-Base interactions energy: -850.039
where: short stacking energy: -332.868
Base-Backbone interact. energy: -2.571
local terms energy: -327.054237
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -60.804
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -43.598
tors. eta vs tors. theta energy: -91.807
Dist. restrs. and SS energy: 6.823 (S_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: 80
Temperature: 1.200000
Total energy: -1091.258211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.258211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.698495 (E_RNA)
where:
Base-Base interactions energy: -775.753
where: short stacking energy: -310.328
Base-Backbone interact. energy: -2.104
local terms energy: -321.841683
where:
bonds (distance) C4'-P energy: -51.527
bonds (distance) P-C4' energy: -66.905
flat angles C4'-P-C4' energy: -73.160
flat angles P-C4'-P energy: -50.444
tors. eta vs tors. theta energy: -79.806
Dist. restrs. and SS energy: 8.440 (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: 2
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -1006.014060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.014060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.577555 (E_RNA)
where:
Base-Base interactions energy: -719.492
where: short stacking energy: -262.405
Base-Backbone interact. energy: -2.246
local terms energy: -293.840280
where:
bonds (distance) C4'-P energy: -54.304
bonds (distance) P-C4' energy: -57.988
flat angles C4'-P-C4' energy: -71.537
flat angles P-C4'-P energy: -39.891
tors. eta vs tors. theta energy: -70.120
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: 9, replica: 3
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -970.302273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.302273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.840970 (E_RNA)
where:
Base-Base interactions energy: -703.953
where: short stacking energy: -269.053
Base-Backbone interact. energy: -1.508
local terms energy: -275.380490
where:
bonds (distance) C4'-P energy: -49.624
bonds (distance) P-C4' energy: -51.243
flat angles C4'-P-C4' energy: -69.811
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -66.576
Dist. restrs. and SS energy: 10.539 (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: 80
Temperature: 1.350000
Total energy: -904.934955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.934955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.398696 (E_RNA)
where:
Base-Base interactions energy: -653.031
where: short stacking energy: -258.019
Base-Backbone interact. energy: -0.554
local terms energy: -266.813262
where:
bonds (distance) C4'-P energy: -49.090
bonds (distance) P-C4' energy: -60.875
flat angles C4'-P-C4' energy: -66.375
flat angles P-C4'-P energy: -30.517
tors. eta vs tors. theta energy: -59.956
Dist. restrs. and SS energy: 15.464 (S_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: 81
Temperature: 0.900000
Total energy: -1313.420003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.420003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.584589 (E_RNA)
where:
Base-Base interactions energy: -946.521
where: short stacking energy: -384.978
Base-Backbone interact. energy: -0.624
local terms energy: -369.439825
where:
bonds (distance) C4'-P energy: -74.361
bonds (distance) P-C4' energy: -69.367
flat angles C4'-P-C4' energy: -75.777
flat angles P-C4'-P energy: -48.052
tors. eta vs tors. theta energy: -101.883
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: 7
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1279.051682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.051682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.706407 (E_RNA)
where:
Base-Base interactions energy: -904.483
where: short stacking energy: -371.341
Base-Backbone interact. energy: -2.432
local terms energy: -378.791440
where:
bonds (distance) C4'-P energy: -74.114
bonds (distance) P-C4' energy: -66.620
flat angles C4'-P-C4' energy: -77.705
flat angles P-C4'-P energy: -51.197
tors. eta vs tors. theta energy: -109.155
Dist. restrs. and SS energy: 6.655 (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: 9
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1260.988154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.988154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.142106 (E_RNA)
where:
Base-Base interactions energy: -914.077
where: short stacking energy: -363.790
Base-Backbone interact. energy: -0.295
local terms energy: -348.769608
where:
bonds (distance) C4'-P energy: -56.807
bonds (distance) P-C4' energy: -73.984
flat angles C4'-P-C4' energy: -73.466
flat angles P-C4'-P energy: -53.093
tors. eta vs tors. theta energy: -91.418
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: 4, replica: 8
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1193.579653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.579653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.868949 (E_RNA)
where:
Base-Base interactions energy: -846.440
where: short stacking energy: -324.053
Base-Backbone interact. energy: 0.577
local terms energy: -356.005689
where:
bonds (distance) C4'-P energy: -73.670
bonds (distance) P-C4' energy: -76.002
flat angles C4'-P-C4' energy: -75.258
flat angles P-C4'-P energy: -43.675
tors. eta vs tors. theta energy: -87.401
Dist. restrs. and SS energy: 8.289 (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: 1
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1156.922751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.922751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.760830 (E_RNA)
where:
Base-Base interactions energy: -859.012
where: short stacking energy: -328.842
Base-Backbone interact. energy: 2.528
local terms energy: -304.276974
where:
bonds (distance) C4'-P energy: -49.854
bonds (distance) P-C4' energy: -61.644
flat angles C4'-P-C4' energy: -78.668
flat angles P-C4'-P energy: -32.625
tors. eta vs tors. theta energy: -81.486
Dist. restrs. and SS energy: 3.838 (S_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: 81
Temperature: 1.150000
Total energy: -1108.804406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.804406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.854418 (E_RNA)
where:
Base-Base interactions energy: -792.301
where: short stacking energy: -306.878
Base-Backbone interact. energy: -1.535
local terms energy: -318.017784
where:
bonds (distance) C4'-P energy: -56.170
bonds (distance) P-C4' energy: -68.392
flat angles C4'-P-C4' energy: -69.003
flat angles P-C4'-P energy: -50.674
tors. eta vs tors. theta energy: -73.780
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: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1131.882668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.882668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.174465 (E_RNA)
where:
Base-Base interactions energy: -826.094
where: short stacking energy: -326.665
Base-Backbone interact. energy: -1.357
local terms energy: -306.723555
where:
bonds (distance) C4'-P energy: -47.973
bonds (distance) P-C4' energy: -68.411
flat angles C4'-P-C4' energy: -67.155
flat angles P-C4'-P energy: -34.649
tors. eta vs tors. theta energy: -88.536
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: 8, replica: 3
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -1031.863115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.863115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.399027 (E_RNA)
where:
Base-Base interactions energy: -757.944
where: short stacking energy: -293.615
Base-Backbone interact. energy: -0.488
local terms energy: -282.967364
where:
bonds (distance) C4'-P energy: -47.275
bonds (distance) P-C4' energy: -59.062
flat angles C4'-P-C4' energy: -68.661
flat angles P-C4'-P energy: -41.396
tors. eta vs tors. theta energy: -66.572
Dist. restrs. and SS energy: 9.536 (S_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: 81
Temperature: 1.300000
Total energy: -988.147311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.147311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.944768 (E_RNA)
where:
Base-Base interactions energy: -730.477
where: short stacking energy: -277.790
Base-Backbone interact. energy: 0.997
local terms energy: -275.465656
where:
bonds (distance) C4'-P energy: -50.106
bonds (distance) P-C4' energy: -54.848
flat angles C4'-P-C4' energy: -63.697
flat angles P-C4'-P energy: -40.749
tors. eta vs tors. theta energy: -66.066
Dist. restrs. and SS energy: 16.797 (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: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -910.162712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.162712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.613461 (E_RNA)
where:
Base-Base interactions energy: -677.251
where: short stacking energy: -260.020
Base-Backbone interact. energy: 0.165
local terms energy: -253.526912
where:
bonds (distance) C4'-P energy: -55.868
bonds (distance) P-C4' energy: -47.269
flat angles C4'-P-C4' energy: -51.486
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -59.182
Dist. restrs. and SS energy: 20.451 (S_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: 82
Temperature: 0.900000
Total energy: -1305.395490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.127282 (E_RNA)
where:
Base-Base interactions energy: -908.767
where: short stacking energy: -375.401
Base-Backbone interact. energy: -0.784
local terms energy: -405.575838
where:
bonds (distance) C4'-P energy: -71.851
bonds (distance) P-C4' energy: -79.895
flat angles C4'-P-C4' energy: -84.820
flat angles P-C4'-P energy: -59.198
tors. eta vs tors. theta energy: -109.812
Dist. restrs. and SS energy: 9.732 (S_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: 82
Temperature: 0.950000
Total energy: -1286.502299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.502299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.695653 (E_RNA)
where:
Base-Base interactions energy: -912.703
where: short stacking energy: -386.879
Base-Backbone interact. energy: -2.495
local terms energy: -375.497636
where:
bonds (distance) C4'-P energy: -72.813
bonds (distance) P-C4' energy: -78.487
flat angles C4'-P-C4' energy: -74.250
flat angles P-C4'-P energy: -47.207
tors. eta vs tors. theta energy: -102.741
Dist. restrs. and SS energy: 4.193 (S_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: 82
Temperature: 1.000000
Total energy: -1263.925678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.925678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.113022 (E_RNA)
where:
Base-Base interactions energy: -913.273
where: short stacking energy: -368.377
Base-Backbone interact. energy: -2.271
local terms energy: -354.569574
where:
bonds (distance) C4'-P energy: -69.046
bonds (distance) P-C4' energy: -64.211
flat angles C4'-P-C4' energy: -81.456
flat angles P-C4'-P energy: -46.881
tors. eta vs tors. theta energy: -92.976
Dist. restrs. and SS energy: 6.187 (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: 8
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1175.872550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.872550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.207135 (E_RNA)
where:
Base-Base interactions energy: -855.925
where: short stacking energy: -330.982
Base-Backbone interact. energy: -0.845
local terms energy: -324.437311
where:
bonds (distance) C4'-P energy: -51.760
bonds (distance) P-C4' energy: -71.291
flat angles C4'-P-C4' energy: -76.739
flat angles P-C4'-P energy: -46.885
tors. eta vs tors. theta energy: -77.762
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: 5, replica: 1
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1174.638745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.638745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.701579 (E_RNA)
where:
Base-Base interactions energy: -846.662
where: short stacking energy: -349.197
Base-Backbone interact. energy: -0.761
local terms energy: -332.278718
where:
bonds (distance) C4'-P energy: -59.777
bonds (distance) P-C4' energy: -77.633
flat angles C4'-P-C4' energy: -71.061
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -83.939
Dist. restrs. and SS energy: 5.063 (S_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: -1119.911009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.911009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.060844 (E_RNA)
where:
Base-Base interactions energy: -805.621
where: short stacking energy: -302.527
Base-Backbone interact. energy: 3.988
local terms energy: -329.427736
where:
bonds (distance) C4'-P energy: -63.101
bonds (distance) P-C4' energy: -65.505
flat angles C4'-P-C4' energy: -69.868
flat angles P-C4'-P energy: -53.728
tors. eta vs tors. theta energy: -77.226
Dist. restrs. and SS energy: 11.150 (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: 5
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1134.722318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.722318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.356000 (E_RNA)
where:
Base-Base interactions energy: -815.698
where: short stacking energy: -313.436
Base-Backbone interact. energy: -2.039
local terms energy: -320.618169
where:
bonds (distance) C4'-P energy: -49.840
bonds (distance) P-C4' energy: -60.099
flat angles C4'-P-C4' energy: -75.707
flat angles P-C4'-P energy: -46.003
tors. eta vs tors. theta energy: -88.969
Dist. restrs. and SS energy: 3.634 (S_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: 82
Temperature: 1.250000
Total energy: -1033.555014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.555014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.451556 (E_RNA)
where:
Base-Base interactions energy: -745.063
where: short stacking energy: -279.944
Base-Backbone interact. energy: -2.451
local terms energy: -294.937155
where:
bonds (distance) C4'-P energy: -48.405
bonds (distance) P-C4' energy: -61.114
flat angles C4'-P-C4' energy: -65.894
flat angles P-C4'-P energy: -46.955
tors. eta vs tors. theta energy: -72.569
Dist. restrs. and SS energy: 8.897 (S_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: 82
Temperature: 1.300000
Total energy: -981.131970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.131970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.506716 (E_RNA)
where:
Base-Base interactions energy: -724.552
where: short stacking energy: -262.052
Base-Backbone interact. energy: -0.424
local terms energy: -263.530960
where:
bonds (distance) C4'-P energy: -51.519
bonds (distance) P-C4' energy: -45.210
flat angles C4'-P-C4' energy: -47.463
flat angles P-C4'-P energy: -45.317
tors. eta vs tors. theta energy: -74.023
Dist. restrs. and SS energy: 7.375 (S_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: 82
Temperature: 1.350000
Total energy: -928.029488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.025416 (E_RNA)
where:
Base-Base interactions energy: -653.806
where: short stacking energy: -275.299
Base-Backbone interact. energy: 4.365
local terms energy: -298.584460
where:
bonds (distance) C4'-P energy: -59.247
bonds (distance) P-C4' energy: -65.238
flat angles C4'-P-C4' energy: -69.543
flat angles P-C4'-P energy: -40.463
tors. eta vs tors. theta energy: -64.093
Dist. restrs. and SS energy: 19.996 (S_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: 83
Temperature: 0.900000
Total energy: -1307.507605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.507605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.217280 (E_RNA)
where:
Base-Base interactions energy: -929.851
where: short stacking energy: -389.806
Base-Backbone interact. energy: -1.397
local terms energy: -382.969180
where:
bonds (distance) C4'-P energy: -77.005
bonds (distance) P-C4' energy: -64.174
flat angles C4'-P-C4' energy: -82.451
flat angles P-C4'-P energy: -49.801
tors. eta vs tors. theta energy: -109.537
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: 2, replica: 9
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1281.946792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.946792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.559748 (E_RNA)
where:
Base-Base interactions energy: -911.922
where: short stacking energy: -365.180
Base-Backbone interact. energy: -2.548
local terms energy: -374.089550
where:
bonds (distance) C4'-P energy: -65.404
bonds (distance) P-C4' energy: -75.704
flat angles C4'-P-C4' energy: -79.071
flat angles P-C4'-P energy: -56.283
tors. eta vs tors. theta energy: -97.627
Dist. restrs. and SS energy: 6.613 (S_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: -1260.464887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.464887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.800134 (E_RNA)
where:
Base-Base interactions energy: -894.058
where: short stacking energy: -363.865
Base-Backbone interact. energy: -1.798
local terms energy: -366.944500
where:
bonds (distance) C4'-P energy: -63.995
bonds (distance) P-C4' energy: -77.014
flat angles C4'-P-C4' energy: -74.165
flat angles P-C4'-P energy: -51.238
tors. eta vs tors. theta energy: -100.534
Dist. restrs. and SS energy: 2.335 (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: 1
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1211.539874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.342701 (E_RNA)
where:
Base-Base interactions energy: -864.619
where: short stacking energy: -332.141
Base-Backbone interact. energy: -1.946
local terms energy: -352.777734
where:
bonds (distance) C4'-P energy: -67.942
bonds (distance) P-C4' energy: -63.337
flat angles C4'-P-C4' energy: -72.310
flat angles P-C4'-P energy: -58.402
tors. eta vs tors. theta energy: -90.786
Dist. restrs. and SS energy: 7.803 (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: 8
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1166.178559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.178559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.096849 (E_RNA)
where:
Base-Base interactions energy: -816.148
where: short stacking energy: -335.174
Base-Backbone interact. energy: -1.271
local terms energy: -355.677252
where:
bonds (distance) C4'-P energy: -77.542
bonds (distance) P-C4' energy: -68.795
flat angles C4'-P-C4' energy: -78.371
flat angles P-C4'-P energy: -50.021
tors. eta vs tors. theta energy: -80.948
Dist. restrs. and SS energy: 6.918 (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: 10
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1104.678231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.955828 (E_RNA)
where:
Base-Base interactions energy: -785.502
where: short stacking energy: -308.674
Base-Backbone interact. energy: 6.952
local terms energy: -333.405586
where:
bonds (distance) C4'-P energy: -71.179
bonds (distance) P-C4' energy: -67.027
flat angles C4'-P-C4' energy: -71.392
flat angles P-C4'-P energy: -50.671
tors. eta vs tors. theta energy: -73.136
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: 7, replica: 5
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -1129.452787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.452787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.221846 (E_RNA)
where:
Base-Base interactions energy: -813.702
where: short stacking energy: -305.735
Base-Backbone interact. energy: -1.651
local terms energy: -317.868516
where:
bonds (distance) C4'-P energy: -62.996
bonds (distance) P-C4' energy: -61.129
flat angles C4'-P-C4' energy: -73.101
flat angles P-C4'-P energy: -45.329
tors. eta vs tors. theta energy: -75.314
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: 8, replica: 2
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -994.231669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.805398 (E_RNA)
where:
Base-Base interactions energy: -746.955
where: short stacking energy: -288.512
Base-Backbone interact. energy: -1.782
local terms energy: -261.068552
where:
bonds (distance) C4'-P energy: -42.003
bonds (distance) P-C4' energy: -58.923
flat angles C4'-P-C4' energy: -48.306
flat angles P-C4'-P energy: -37.047
tors. eta vs tors. theta energy: -74.790
Dist. restrs. and SS energy: 15.574 (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: 3
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -977.243607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.243607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.119576 (E_RNA)
where:
Base-Base interactions energy: -732.753
where: short stacking energy: -276.543
Base-Backbone interact. energy: -0.188
local terms energy: -265.178498
where:
bonds (distance) C4'-P energy: -33.220
bonds (distance) P-C4' energy: -51.866
flat angles C4'-P-C4' energy: -74.518
flat angles P-C4'-P energy: -39.817
tors. eta vs tors. theta energy: -65.758
Dist. restrs. and SS energy: 20.876 (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: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -948.570502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.570502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.377745 (E_RNA)
where:
Base-Base interactions energy: -701.191
where: short stacking energy: -276.414
Base-Backbone interact. energy: 7.470
local terms energy: -267.656432
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -64.594
flat angles C4'-P-C4' energy: -66.207
flat angles P-C4'-P energy: -34.405
tors. eta vs tors. theta energy: -66.644
Dist. restrs. and SS energy: 12.807 (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: 7
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1328.876027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.876027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.980303 (E_RNA)
where:
Base-Base interactions energy: -933.135
where: short stacking energy: -400.073
Base-Backbone interact. energy: -1.391
local terms energy: -399.453973
where:
bonds (distance) C4'-P energy: -67.030
bonds (distance) P-C4' energy: -74.026
flat angles C4'-P-C4' energy: -83.611
flat angles P-C4'-P energy: -61.637
tors. eta vs tors. theta energy: -113.150
Dist. restrs. and SS energy: 5.104 (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: 9
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1279.576666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.576666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.460043 (E_RNA)
where:
Base-Base interactions energy: -930.984
where: short stacking energy: -362.341
Base-Backbone interact. energy: -0.182
local terms energy: -356.293716
where:
bonds (distance) C4'-P energy: -61.059
bonds (distance) P-C4' energy: -74.079
flat angles C4'-P-C4' energy: -77.525
flat angles P-C4'-P energy: -41.969
tors. eta vs tors. theta energy: -101.661
Dist. restrs. and SS energy: 7.883 (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: 1
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1233.147749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.147749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.168693 (E_RNA)
where:
Base-Base interactions energy: -898.642
where: short stacking energy: -333.818
Base-Backbone interact. energy: -1.725
local terms energy: -337.801916
where:
bonds (distance) C4'-P energy: -43.498
bonds (distance) P-C4' energy: -70.998
flat angles C4'-P-C4' energy: -79.991
flat angles P-C4'-P energy: -51.118
tors. eta vs tors. theta energy: -92.197
Dist. restrs. and SS energy: 5.021 (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: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1258.866593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.866593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.943691 (E_RNA)
where:
Base-Base interactions energy: -921.765
where: short stacking energy: -374.073
Base-Backbone interact. energy: -1.159
local terms energy: -343.018930
where:
bonds (distance) C4'-P energy: -61.606
bonds (distance) P-C4' energy: -72.270
flat angles C4'-P-C4' energy: -68.781
flat angles P-C4'-P energy: -41.748
tors. eta vs tors. theta energy: -98.614
Dist. restrs. and SS energy: 7.077 (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: 8
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1173.793171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.793171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.004178 (E_RNA)
where:
Base-Base interactions energy: -852.013
where: short stacking energy: -320.337
Base-Backbone interact. energy: -0.635
local terms energy: -326.356982
where:
bonds (distance) C4'-P energy: -57.951
bonds (distance) P-C4' energy: -64.791
flat angles C4'-P-C4' energy: -70.481
flat angles P-C4'-P energy: -49.233
tors. eta vs tors. theta energy: -83.900
Dist. restrs. and SS energy: 5.211 (S_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: 84
Temperature: 1.150000
Total energy: -1143.900229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.900229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.990567 (E_RNA)
where:
Base-Base interactions energy: -819.474
where: short stacking energy: -324.126
Base-Backbone interact. energy: -1.856
local terms energy: -329.660574
where:
bonds (distance) C4'-P energy: -52.550
bonds (distance) P-C4' energy: -62.533
flat angles C4'-P-C4' energy: -72.615
flat angles P-C4'-P energy: -50.905
tors. eta vs tors. theta energy: -91.058
Dist. restrs. and SS energy: 7.090 (S_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: 84
Temperature: 1.200000
Total energy: -1133.046454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.046454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.859781 (E_RNA)
where:
Base-Base interactions energy: -817.357
where: short stacking energy: -309.937
Base-Backbone interact. energy: -1.183
local terms energy: -319.319150
where:
bonds (distance) C4'-P energy: -62.150
bonds (distance) P-C4' energy: -57.343
flat angles C4'-P-C4' energy: -70.241
flat angles P-C4'-P energy: -54.183
tors. eta vs tors. theta energy: -75.403
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: 8, replica: 2
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -994.490570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.490570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.325744 (E_RNA)
where:
Base-Base interactions energy: -711.588
where: short stacking energy: -262.042
Base-Backbone interact. energy: -1.319
local terms energy: -293.419156
where:
bonds (distance) C4'-P energy: -58.666
bonds (distance) P-C4' energy: -57.698
flat angles C4'-P-C4' energy: -56.286
flat angles P-C4'-P energy: -50.506
tors. eta vs tors. theta energy: -70.263
Dist. restrs. and SS energy: 11.835 (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: 3
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -1001.157268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.157268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.882947 (E_RNA)
where:
Base-Base interactions energy: -723.200
where: short stacking energy: -283.036
Base-Backbone interact. energy: -0.043
local terms energy: -284.639582
where:
bonds (distance) C4'-P energy: -56.712
bonds (distance) P-C4' energy: -57.248
flat angles C4'-P-C4' energy: -67.600
flat angles P-C4'-P energy: -32.558
tors. eta vs tors. theta energy: -70.521
Dist. restrs. and SS energy: 6.726 (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: 4
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -922.459177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.663421 (E_RNA)
where:
Base-Base interactions energy: -662.239
where: short stacking energy: -242.532
Base-Backbone interact. energy: -1.418
local terms energy: -274.007085
where:
bonds (distance) C4'-P energy: -66.197
bonds (distance) P-C4' energy: -56.046
flat angles C4'-P-C4' energy: -61.969
flat angles P-C4'-P energy: -24.848
tors. eta vs tors. theta energy: -64.946
Dist. restrs. and SS energy: 15.204 (S_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: 85
Temperature: 0.900000
Total energy: -1319.261631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.261631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.780538 (E_RNA)
where:
Base-Base interactions energy: -934.611
where: short stacking energy: -390.360
Base-Backbone interact. energy: -0.805
local terms energy: -390.364183
where:
bonds (distance) C4'-P energy: -72.938
bonds (distance) P-C4' energy: -72.784
flat angles C4'-P-C4' energy: -79.838
flat angles P-C4'-P energy: -60.335
tors. eta vs tors. theta energy: -104.469
Dist. restrs. and SS energy: 6.519 (S_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: 85
Temperature: 0.950000
Total energy: -1282.477455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.477455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.170294 (E_RNA)
where:
Base-Base interactions energy: -932.412
where: short stacking energy: -372.140
Base-Backbone interact. energy: 5.084
local terms energy: -360.841889
where:
bonds (distance) C4'-P energy: -57.751
bonds (distance) P-C4' energy: -75.112
flat angles C4'-P-C4' energy: -82.202
flat angles P-C4'-P energy: -51.255
tors. eta vs tors. theta energy: -94.521
Dist. restrs. and SS energy: 5.693 (S_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: 85
Temperature: 1.000000
Total energy: -1231.741844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.741844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.596843 (E_RNA)
where:
Base-Base interactions energy: -884.265
where: short stacking energy: -326.058
Base-Backbone interact. energy: -0.955
local terms energy: -351.376692
where:
bonds (distance) C4'-P energy: -75.062
bonds (distance) P-C4' energy: -62.096
flat angles C4'-P-C4' energy: -82.971
flat angles P-C4'-P energy: -46.309
tors. eta vs tors. theta energy: -84.939
Dist. restrs. and SS energy: 4.855 (S_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: 85
Temperature: 1.050000
Total energy: -1232.432327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.432327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.286906 (E_RNA)
where:
Base-Base interactions energy: -884.211
where: short stacking energy: -353.526
Base-Backbone interact. energy: -1.397
local terms energy: -351.678631
where:
bonds (distance) C4'-P energy: -61.969
bonds (distance) P-C4' energy: -75.305
flat angles C4'-P-C4' energy: -69.744
flat angles P-C4'-P energy: -39.085
tors. eta vs tors. theta energy: -105.576
Dist. restrs. and SS energy: 4.855 (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: 8
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1158.286002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.286002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.088030 (E_RNA)
where:
Base-Base interactions energy: -838.977
where: short stacking energy: -333.806
Base-Backbone interact. energy: -1.996
local terms energy: -329.115045
where:
bonds (distance) C4'-P energy: -72.462
bonds (distance) P-C4' energy: -60.897
flat angles C4'-P-C4' energy: -62.253
flat angles P-C4'-P energy: -54.301
tors. eta vs tors. theta energy: -79.202
Dist. restrs. and SS energy: 11.802 (S_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: 85
Temperature: 1.150000
Total energy: -1178.696781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.696781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.537629 (E_RNA)
where:
Base-Base interactions energy: -854.737
where: short stacking energy: -334.569
Base-Backbone interact. energy: -1.979
local terms energy: -327.821212
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -64.557
flat angles C4'-P-C4' energy: -65.854
flat angles P-C4'-P energy: -46.125
tors. eta vs tors. theta energy: -91.032
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: 7, replica: 10
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1123.078745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.078745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.695460 (E_RNA)
where:
Base-Base interactions energy: -823.985
where: short stacking energy: -320.832
Base-Backbone interact. energy: 4.346
local terms energy: -311.056749
where:
bonds (distance) C4'-P energy: -67.863
bonds (distance) P-C4' energy: -49.898
flat angles C4'-P-C4' energy: -65.137
flat angles P-C4'-P energy: -36.341
tors. eta vs tors. theta energy: -91.818
Dist. restrs. and SS energy: 7.617 (S_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: 85
Temperature: 1.250000
Total energy: -1042.171884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.171884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.299434 (E_RNA)
where:
Base-Base interactions energy: -737.748
where: short stacking energy: -281.960
Base-Backbone interact. energy: 0.640
local terms energy: -313.191967
where:
bonds (distance) C4'-P energy: -66.913
bonds (distance) P-C4' energy: -50.337
flat angles C4'-P-C4' energy: -70.845
flat angles P-C4'-P energy: -47.830
tors. eta vs tors. theta energy: -77.268
Dist. restrs. and SS energy: 8.128 (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: 3
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -992.315856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.315856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.421647 (E_RNA)
where:
Base-Base interactions energy: -719.793
where: short stacking energy: -274.610
Base-Backbone interact. energy: -2.575
local terms energy: -282.053293
where:
bonds (distance) C4'-P energy: -52.919
bonds (distance) P-C4' energy: -69.286
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -31.283
tors. eta vs tors. theta energy: -63.177
Dist. restrs. and SS energy: 12.106 (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: 85
Temperature: 1.350000
Total energy: -943.105480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.105480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.681400 (E_RNA)
where:
Base-Base interactions energy: -691.828
where: short stacking energy: -269.920
Base-Backbone interact. energy: -1.094
local terms energy: -264.758931
where:
bonds (distance) C4'-P energy: -61.261
bonds (distance) P-C4' energy: -49.846
flat angles C4'-P-C4' energy: -50.946
flat angles P-C4'-P energy: -35.622
tors. eta vs tors. theta energy: -67.084
Dist. restrs. and SS energy: 14.576 (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: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1317.350871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.350871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.518012 (E_RNA)
where:
Base-Base interactions energy: -937.994
where: short stacking energy: -383.981
Base-Backbone interact. energy: -1.293
local terms energy: -384.231103
where:
bonds (distance) C4'-P energy: -73.807
bonds (distance) P-C4' energy: -67.411
flat angles C4'-P-C4' energy: -81.120
flat angles P-C4'-P energy: -56.623
tors. eta vs tors. theta energy: -105.269
Dist. restrs. and SS energy: 6.167 (S_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: 86
Temperature: 0.950000
Total energy: -1290.500464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.500464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.990473 (E_RNA)
where:
Base-Base interactions energy: -929.827
where: short stacking energy: -377.063
Base-Backbone interact. energy: 1.714
local terms energy: -368.877276
where:
bonds (distance) C4'-P energy: -70.568
bonds (distance) P-C4' energy: -72.628
flat angles C4'-P-C4' energy: -78.492
flat angles P-C4'-P energy: -49.644
tors. eta vs tors. theta energy: -97.545
Dist. restrs. and SS energy: 6.490 (S_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: -1262.362143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.362143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.743790 (E_RNA)
where:
Base-Base interactions energy: -904.791
where: short stacking energy: -377.384
Base-Backbone interact. energy: -1.355
local terms energy: -362.598000
where:
bonds (distance) C4'-P energy: -66.800
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -84.523
flat angles P-C4'-P energy: -47.368
tors. eta vs tors. theta energy: -96.848
Dist. restrs. and SS energy: 6.382 (S_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: 86
Temperature: 1.050000
Total energy: -1192.009406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.009406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.735271 (E_RNA)
where:
Base-Base interactions energy: -841.261
where: short stacking energy: -321.262
Base-Backbone interact. energy: -1.685
local terms energy: -353.789244
where:
bonds (distance) C4'-P energy: -70.655
bonds (distance) P-C4' energy: -71.768
flat angles C4'-P-C4' energy: -77.270
flat angles P-C4'-P energy: -49.441
tors. eta vs tors. theta energy: -84.655
Dist. restrs. and SS energy: 4.726 (S_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: 86
Temperature: 1.100000
Total energy: -1150.673947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.673947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.733955 (E_RNA)
where:
Base-Base interactions energy: -826.443
where: short stacking energy: -316.097
Base-Backbone interact. energy: -0.108
local terms energy: -330.183632
where:
bonds (distance) C4'-P energy: -59.831
bonds (distance) P-C4' energy: -71.918
flat angles C4'-P-C4' energy: -70.485
flat angles P-C4'-P energy: -48.078
tors. eta vs tors. theta energy: -79.872
Dist. restrs. and SS energy: 6.060 (S_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: 86
Temperature: 1.150000
Total energy: -1156.102084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.102084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.732680 (E_RNA)
where:
Base-Base interactions energy: -821.785
where: short stacking energy: -311.765
Base-Backbone interact. energy: 1.750
local terms energy: -340.696934
where:
bonds (distance) C4'-P energy: -71.569
bonds (distance) P-C4' energy: -70.619
flat angles C4'-P-C4' energy: -64.316
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -87.064
Dist. restrs. and SS energy: 4.631 (S_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: 86
Temperature: 1.200000
Total energy: -1114.884466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.884466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.653543 (E_RNA)
where:
Base-Base interactions energy: -818.142
where: short stacking energy: -318.066
Base-Backbone interact. energy: -1.228
local terms energy: -301.283227
where:
bonds (distance) C4'-P energy: -44.110
bonds (distance) P-C4' energy: -61.657
flat angles C4'-P-C4' energy: -68.531
flat angles P-C4'-P energy: -44.083
tors. eta vs tors. theta energy: -82.903
Dist. restrs. and SS energy: 5.769 (S_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: 86
Temperature: 1.250000
Total energy: -1031.421534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.598838 (E_RNA)
where:
Base-Base interactions energy: -745.590
where: short stacking energy: -255.534
Base-Backbone interact. energy: 2.753
local terms energy: -294.761101
where:
bonds (distance) C4'-P energy: -75.034
bonds (distance) P-C4' energy: -51.980
flat angles C4'-P-C4' energy: -64.296
flat angles P-C4'-P energy: -39.203
tors. eta vs tors. theta energy: -64.248
Dist. restrs. and SS energy: 6.177 (S_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: 86
Temperature: 1.300000
Total energy: -999.375042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.375042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.973963 (E_RNA)
where:
Base-Base interactions energy: -735.484
where: short stacking energy: -285.727
Base-Backbone interact. energy: -0.947
local terms energy: -274.543541
where:
bonds (distance) C4'-P energy: -44.504
bonds (distance) P-C4' energy: -61.416
flat angles C4'-P-C4' energy: -68.915
flat angles P-C4'-P energy: -34.034
tors. eta vs tors. theta energy: -65.675
Dist. restrs. and SS energy: 11.599 (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: 4
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -926.264479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.264479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.078386 (E_RNA)
where:
Base-Base interactions energy: -643.123
where: short stacking energy: -252.063
Base-Backbone interact. energy: -0.597
local terms energy: -300.357999
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -51.084
flat angles C4'-P-C4' energy: -76.280
flat angles P-C4'-P energy: -39.583
tors. eta vs tors. theta energy: -69.461
Dist. restrs. and SS energy: 17.814 (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: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1320.429710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.429710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.551988 (E_RNA)
where:
Base-Base interactions energy: -922.051
where: short stacking energy: -382.829
Base-Backbone interact. energy: -1.356
local terms energy: -400.145810
where:
bonds (distance) C4'-P energy: -74.253
bonds (distance) P-C4' energy: -79.379
flat angles C4'-P-C4' energy: -82.963
flat angles P-C4'-P energy: -60.109
tors. eta vs tors. theta energy: -103.441
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: 2, replica: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1290.876164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.876164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.224615 (E_RNA)
where:
Base-Base interactions energy: -932.993
where: short stacking energy: -350.796
Base-Backbone interact. energy: -2.376
local terms energy: -358.855888
where:
bonds (distance) C4'-P energy: -63.509
bonds (distance) P-C4' energy: -55.947
flat angles C4'-P-C4' energy: -89.134
flat angles P-C4'-P energy: -57.892
tors. eta vs tors. theta energy: -92.374
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: 3, replica: 6
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1266.951455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.951455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.908435 (E_RNA)
where:
Base-Base interactions energy: -911.803
where: short stacking energy: -369.255
Base-Backbone interact. energy: -0.368
local terms energy: -362.738101
where:
bonds (distance) C4'-P energy: -72.879
bonds (distance) P-C4' energy: -70.877
flat angles C4'-P-C4' energy: -70.431
flat angles P-C4'-P energy: -47.724
tors. eta vs tors. theta energy: -100.827
Dist. restrs. and SS energy: 7.957 (S_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: 87
Temperature: 1.050000
Total energy: -1193.326271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.326271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.913942 (E_RNA)
where:
Base-Base interactions energy: -843.812
where: short stacking energy: -333.597
Base-Backbone interact. energy: -3.423
local terms energy: -355.678510
where:
bonds (distance) C4'-P energy: -69.737
bonds (distance) P-C4' energy: -77.797
flat angles C4'-P-C4' energy: -78.690
flat angles P-C4'-P energy: -50.784
tors. eta vs tors. theta energy: -78.670
Dist. restrs. and SS energy: 9.588 (S_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: 87
Temperature: 1.100000
Total energy: -1158.835116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.835116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.612507 (E_RNA)
where:
Base-Base interactions energy: -815.264
where: short stacking energy: -314.462
Base-Backbone interact. energy: -0.567
local terms energy: -350.780863
where:
bonds (distance) C4'-P energy: -68.308
bonds (distance) P-C4' energy: -78.821
flat angles C4'-P-C4' energy: -71.768
flat angles P-C4'-P energy: -53.142
tors. eta vs tors. theta energy: -78.742
Dist. restrs. and SS energy: 7.777 (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: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1141.747562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.747562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.247826 (E_RNA)
where:
Base-Base interactions energy: -816.781
where: short stacking energy: -316.930
Base-Backbone interact. energy: -1.874
local terms energy: -328.592503
where:
bonds (distance) C4'-P energy: -56.731
bonds (distance) P-C4' energy: -63.558
flat angles C4'-P-C4' energy: -70.019
flat angles P-C4'-P energy: -48.078
tors. eta vs tors. theta energy: -90.207
Dist. restrs. and SS energy: 5.500 (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: 5
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1133.024617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.024617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.808899 (E_RNA)
where:
Base-Base interactions energy: -828.545
where: short stacking energy: -304.958
Base-Backbone interact. energy: -1.121
local terms energy: -306.143084
where:
bonds (distance) C4'-P energy: -57.758
bonds (distance) P-C4' energy: -65.042
flat angles C4'-P-C4' energy: -61.527
flat angles P-C4'-P energy: -39.325
tors. eta vs tors. theta energy: -82.490
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: 3
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -1045.408021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.408021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.794766 (E_RNA)
where:
Base-Base interactions energy: -774.982
where: short stacking energy: -303.809
Base-Backbone interact. energy: 6.817
local terms energy: -284.630254
where:
bonds (distance) C4'-P energy: -59.501
bonds (distance) P-C4' energy: -55.725
flat angles C4'-P-C4' energy: -54.981
flat angles P-C4'-P energy: -46.849
tors. eta vs tors. theta energy: -67.574
Dist. restrs. and SS energy: 7.387 (S_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: 87
Temperature: 1.300000
Total energy: -987.390174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.390174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.221821 (E_RNA)
where:
Base-Base interactions energy: -712.939
where: short stacking energy: -281.593
Base-Backbone interact. energy: -2.725
local terms energy: -292.558657
where:
bonds (distance) C4'-P energy: -52.990
bonds (distance) P-C4' energy: -62.039
flat angles C4'-P-C4' energy: -56.492
flat angles P-C4'-P energy: -45.468
tors. eta vs tors. theta energy: -75.569
Dist. restrs. and SS energy: 20.832 (S_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: 87
Temperature: 1.350000
Total energy: -924.089445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.089445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.554743 (E_RNA)
where:
Base-Base interactions energy: -656.397
where: short stacking energy: -257.964
Base-Backbone interact. energy: -0.533
local terms energy: -283.624570
where:
bonds (distance) C4'-P energy: -59.198
bonds (distance) P-C4' energy: -52.144
flat angles C4'-P-C4' energy: -71.200
flat angles P-C4'-P energy: -35.958
tors. eta vs tors. theta energy: -65.125
Dist. restrs. and SS energy: 16.465 (S_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: 88
Temperature: 0.900000
Total energy: -1300.026047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.026047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.335773 (E_RNA)
where:
Base-Base interactions energy: -934.714
where: short stacking energy: -354.658
Base-Backbone interact. energy: 1.726
local terms energy: -371.347692
where:
bonds (distance) C4'-P energy: -67.985
bonds (distance) P-C4' energy: -76.461
flat angles C4'-P-C4' energy: -80.553
flat angles P-C4'-P energy: -58.604
tors. eta vs tors. theta energy: -87.744
Dist. restrs. and SS energy: 4.310 (S_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: 88
Temperature: 0.950000
Total energy: -1283.583302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.583302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.515192 (E_RNA)
where:
Base-Base interactions energy: -909.326
where: short stacking energy: -383.022
Base-Backbone interact. energy: -0.399
local terms energy: -379.790212
where:
bonds (distance) C4'-P energy: -67.725
bonds (distance) P-C4' energy: -67.744
flat angles C4'-P-C4' energy: -84.104
flat angles P-C4'-P energy: -56.458
tors. eta vs tors. theta energy: -103.760
Dist. restrs. and SS energy: 5.932 (S_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: -1277.576448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.576448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.356116 (E_RNA)
where:
Base-Base interactions energy: -911.229
where: short stacking energy: -359.190
Base-Backbone interact. energy: -2.573
local terms energy: -369.553876
where:
bonds (distance) C4'-P energy: -66.823
bonds (distance) P-C4' energy: -68.026
flat angles C4'-P-C4' energy: -77.056
flat angles P-C4'-P energy: -55.536
tors. eta vs tors. theta energy: -102.113
Dist. restrs. and SS energy: 5.780 (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: 88
Temperature: 1.050000
Total energy: -1203.104723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.104723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.922262 (E_RNA)
where:
Base-Base interactions energy: -871.008
where: short stacking energy: -330.306
Base-Backbone interact. energy: -2.993
local terms energy: -334.920951
where:
bonds (distance) C4'-P energy: -68.049
bonds (distance) P-C4' energy: -64.695
flat angles C4'-P-C4' energy: -84.202
flat angles P-C4'-P energy: -33.108
tors. eta vs tors. theta energy: -84.868
Dist. restrs. and SS energy: 5.818 (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: 1
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1170.475645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.475645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.460260 (E_RNA)
where:
Base-Base interactions energy: -838.538
where: short stacking energy: -328.508
Base-Backbone interact. energy: -2.333
local terms energy: -332.589732
where:
bonds (distance) C4'-P energy: -62.852
bonds (distance) P-C4' energy: -72.256
flat angles C4'-P-C4' energy: -71.439
flat angles P-C4'-P energy: -43.012
tors. eta vs tors. theta energy: -83.030
Dist. restrs. and SS energy: 2.985 (S_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: 88
Temperature: 1.150000
Total energy: -1144.705211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.705211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.910715 (E_RNA)
where:
Base-Base interactions energy: -817.847
where: short stacking energy: -314.733
Base-Backbone interact. energy: -1.013
local terms energy: -331.050643
where:
bonds (distance) C4'-P energy: -60.300
bonds (distance) P-C4' energy: -75.740
flat angles C4'-P-C4' energy: -68.433
flat angles P-C4'-P energy: -53.497
tors. eta vs tors. theta energy: -73.081
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: 7, replica: 5
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -1138.478715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.478715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.935159 (E_RNA)
where:
Base-Base interactions energy: -803.630
where: short stacking energy: -309.941
Base-Backbone interact. energy: -1.280
local terms energy: -339.024898
where:
bonds (distance) C4'-P energy: -65.937
bonds (distance) P-C4' energy: -64.253
flat angles C4'-P-C4' energy: -73.772
flat angles P-C4'-P energy: -44.158
tors. eta vs tors. theta energy: -90.905
Dist. restrs. and SS energy: 5.456 (S_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: 88
Temperature: 1.250000
Total energy: -1033.508224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.508224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.525523 (E_RNA)
where:
Base-Base interactions energy: -746.369
where: short stacking energy: -281.134
Base-Backbone interact. energy: 4.514
local terms energy: -298.670203
where:
bonds (distance) C4'-P energy: -60.426
bonds (distance) P-C4' energy: -58.814
flat angles C4'-P-C4' energy: -65.139
flat angles P-C4'-P energy: -45.086
tors. eta vs tors. theta energy: -69.206
Dist. restrs. and SS energy: 7.017 (S_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: 88
Temperature: 1.300000
Total energy: -1002.158907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.008496 (E_RNA)
where:
Base-Base interactions energy: -709.863
where: short stacking energy: -271.474
Base-Backbone interact. energy: -1.178
local terms energy: -304.968005
where:
bonds (distance) C4'-P energy: -53.085
bonds (distance) P-C4' energy: -67.272
flat angles C4'-P-C4' energy: -71.232
flat angles P-C4'-P energy: -47.312
tors. eta vs tors. theta energy: -66.067
Dist. restrs. and SS energy: 13.850 (S_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: 88
Temperature: 1.350000
Total energy: -972.377455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.377455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.712445 (E_RNA)
where:
Base-Base interactions energy: -707.947
where: short stacking energy: -273.852
Base-Backbone interact. energy: 3.890
local terms energy: -278.655142
where:
bonds (distance) C4'-P energy: -43.348
bonds (distance) P-C4' energy: -47.292
flat angles C4'-P-C4' energy: -71.417
flat angles P-C4'-P energy: -38.896
tors. eta vs tors. theta energy: -77.703
Dist. restrs. and SS energy: 10.335 (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: 9
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1307.820839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.820839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.808695 (E_RNA)
where:
Base-Base interactions energy: -952.478
where: short stacking energy: -376.513
Base-Backbone interact. energy: -2.904
local terms energy: -360.426655
where:
bonds (distance) C4'-P energy: -63.969
bonds (distance) P-C4' energy: -71.574
flat angles C4'-P-C4' energy: -81.482
flat angles P-C4'-P energy: -48.271
tors. eta vs tors. theta energy: -95.131
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: 2, replica: 7
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1272.267294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.267294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.931514 (E_RNA)
where:
Base-Base interactions energy: -895.988
where: short stacking energy: -371.487
Base-Backbone interact. energy: -0.945
local terms energy: -379.998846
where:
bonds (distance) C4'-P energy: -66.994
bonds (distance) P-C4' energy: -71.494
flat angles C4'-P-C4' energy: -82.844
flat angles P-C4'-P energy: -56.112
tors. eta vs tors. theta energy: -102.555
Dist. restrs. and SS energy: 4.664 (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: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1262.664145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.664145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.683208 (E_RNA)
where:
Base-Base interactions energy: -902.950
where: short stacking energy: -366.379
Base-Backbone interact. energy: -0.949
local terms energy: -363.784133
where:
bonds (distance) C4'-P energy: -68.722
bonds (distance) P-C4' energy: -68.700
flat angles C4'-P-C4' energy: -78.230
flat angles P-C4'-P energy: -47.426
tors. eta vs tors. theta energy: -100.707
Dist. restrs. and SS energy: 5.019 (S_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: 89
Temperature: 1.050000
Total energy: -1184.899745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.899745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.356677 (E_RNA)
where:
Base-Base interactions energy: -845.766
where: short stacking energy: -301.456
Base-Backbone interact. energy: 1.051
local terms energy: -344.641081
where:
bonds (distance) C4'-P energy: -77.125
bonds (distance) P-C4' energy: -71.812
flat angles C4'-P-C4' energy: -70.191
flat angles P-C4'-P energy: -47.196
tors. eta vs tors. theta energy: -78.317
Dist. restrs. and SS energy: 4.457 (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: 1
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1197.137584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.137584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.415506 (E_RNA)
where:
Base-Base interactions energy: -871.848
where: short stacking energy: -328.579
Base-Backbone interact. energy: -2.312
local terms energy: -327.255673
where:
bonds (distance) C4'-P energy: -52.819
bonds (distance) P-C4' energy: -65.982
flat angles C4'-P-C4' energy: -79.030
flat angles P-C4'-P energy: -49.914
tors. eta vs tors. theta energy: -79.510
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: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1144.758028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.758028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.539610 (E_RNA)
where:
Base-Base interactions energy: -827.762
where: short stacking energy: -313.353
Base-Backbone interact. energy: 1.307
local terms energy: -325.084607
where:
bonds (distance) C4'-P energy: -63.988
bonds (distance) P-C4' energy: -61.233
flat angles C4'-P-C4' energy: -67.522
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -87.089
Dist. restrs. and SS energy: 6.782 (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: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1072.620104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.620104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.879174 (E_RNA)
where:
Base-Base interactions energy: -771.818
where: short stacking energy: -294.571
Base-Backbone interact. energy: -1.688
local terms energy: -303.372857
where:
bonds (distance) C4'-P energy: -58.605
bonds (distance) P-C4' energy: -55.317
flat angles C4'-P-C4' energy: -71.297
flat angles P-C4'-P energy: -48.534
tors. eta vs tors. theta energy: -69.620
Dist. restrs. and SS energy: 4.259 (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: 3
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -1010.045289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.045289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.457198 (E_RNA)
where:
Base-Base interactions energy: -716.489
where: short stacking energy: -258.373
Base-Backbone interact. energy: 0.112
local terms energy: -302.079915
where:
bonds (distance) C4'-P energy: -58.359
bonds (distance) P-C4' energy: -61.444
flat angles C4'-P-C4' energy: -56.213
flat angles P-C4'-P energy: -55.655
tors. eta vs tors. theta energy: -70.409
Dist. restrs. and SS energy: 8.412 (S_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: 89
Temperature: 1.300000
Total energy: -1011.054895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.645519 (E_RNA)
where:
Base-Base interactions energy: -744.086
where: short stacking energy: -302.523
Base-Backbone interact. energy: 2.264
local terms energy: -284.823837
where:
bonds (distance) C4'-P energy: -42.829
bonds (distance) P-C4' energy: -57.383
flat angles C4'-P-C4' energy: -70.450
flat angles P-C4'-P energy: -36.001
tors. eta vs tors. theta energy: -78.161
Dist. restrs. and SS energy: 15.591 (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: 2
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -934.410132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.410132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.070751 (E_RNA)
where:
Base-Base interactions energy: -683.693
where: short stacking energy: -253.244
Base-Backbone interact. energy: -3.711
local terms energy: -260.667261
where:
bonds (distance) C4'-P energy: -55.161
bonds (distance) P-C4' energy: -45.276
flat angles C4'-P-C4' energy: -54.782
flat angles P-C4'-P energy: -42.576
tors. eta vs tors. theta energy: -62.872
Dist. restrs. and SS energy: 13.661 (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: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1301.146393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.146393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.097767 (E_RNA)
where:
Base-Base interactions energy: -936.780
where: short stacking energy: -356.436
Base-Backbone interact. energy: -0.597
local terms energy: -366.720219
where:
bonds (distance) C4'-P energy: -76.703
bonds (distance) P-C4' energy: -74.778
flat angles C4'-P-C4' energy: -72.139
flat angles P-C4'-P energy: -53.137
tors. eta vs tors. theta energy: -89.964
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: 2, replica: 7
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1289.873974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.873974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.932382 (E_RNA)
where:
Base-Base interactions energy: -904.979
where: short stacking energy: -371.668
Base-Backbone interact. energy: -0.944
local terms energy: -389.009219
where:
bonds (distance) C4'-P energy: -76.788
bonds (distance) P-C4' energy: -69.826
flat angles C4'-P-C4' energy: -83.116
flat angles P-C4'-P energy: -58.505
tors. eta vs tors. theta energy: -100.774
Dist. restrs. and SS energy: 5.058 (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: 8
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1217.796369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.796369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.864094 (E_RNA)
where:
Base-Base interactions energy: -895.008
where: short stacking energy: -348.802
Base-Backbone interact. energy: 3.015
local terms energy: -329.870581
where:
bonds (distance) C4'-P energy: -62.424
bonds (distance) P-C4' energy: -49.126
flat angles C4'-P-C4' energy: -74.973
flat angles P-C4'-P energy: -53.506
tors. eta vs tors. theta energy: -89.842
Dist. restrs. and SS energy: 4.068 (S_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: -1208.346174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.346174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.494125 (E_RNA)
where:
Base-Base interactions energy: -890.481
where: short stacking energy: -359.705
Base-Backbone interact. energy: -1.286
local terms energy: -327.726626
where:
bonds (distance) C4'-P energy: -57.701
bonds (distance) P-C4' energy: -57.179
flat angles C4'-P-C4' energy: -75.878
flat angles P-C4'-P energy: -49.948
tors. eta vs tors. theta energy: -87.020
Dist. restrs. and SS energy: 11.148 (S_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: 90
Temperature: 1.100000
Total energy: -1212.787706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.787706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.484866 (E_RNA)
where:
Base-Base interactions energy: -864.110
where: short stacking energy: -322.457
Base-Backbone interact. energy: -0.969
local terms energy: -352.405948
where:
bonds (distance) C4'-P energy: -69.360
bonds (distance) P-C4' energy: -69.036
flat angles C4'-P-C4' energy: -73.626
flat angles P-C4'-P energy: -54.863
tors. eta vs tors. theta energy: -85.521
Dist. restrs. and SS energy: 4.697 (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: 1
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1142.314940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.096120 (E_RNA)
where:
Base-Base interactions energy: -837.629
where: short stacking energy: -326.958
Base-Backbone interact. energy: -1.784
local terms energy: -306.682951
where:
bonds (distance) C4'-P energy: -50.700
bonds (distance) P-C4' energy: -60.973
flat angles C4'-P-C4' energy: -70.675
flat angles P-C4'-P energy: -42.181
tors. eta vs tors. theta energy: -82.154
Dist. restrs. and SS energy: 3.781 (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: 10
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -1128.271179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.271179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.729844 (E_RNA)
where:
Base-Base interactions energy: -795.331
where: short stacking energy: -312.091
Base-Backbone interact. energy: 3.908
local terms energy: -345.306410
where:
bonds (distance) C4'-P energy: -64.284
bonds (distance) P-C4' energy: -63.873
flat angles C4'-P-C4' energy: -82.294
flat angles P-C4'-P energy: -45.138
tors. eta vs tors. theta energy: -89.716
Dist. restrs. and SS energy: 8.459 (S_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: 90
Temperature: 1.250000
Total energy: -1023.299043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.299043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.550074 (E_RNA)
where:
Base-Base interactions energy: -749.374
where: short stacking energy: -299.277
Base-Backbone interact. energy: -1.279
local terms energy: -288.896551
where:
bonds (distance) C4'-P energy: -46.906
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -71.319
flat angles P-C4'-P energy: -31.087
tors. eta vs tors. theta energy: -76.072
Dist. restrs. and SS energy: 16.251 (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: 4
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -985.840601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.360159 (E_RNA)
where:
Base-Base interactions energy: -693.432
where: short stacking energy: -272.083
Base-Backbone interact. energy: -2.783
local terms energy: -303.145090
where:
bonds (distance) C4'-P energy: -58.192
bonds (distance) P-C4' energy: -64.299
flat angles C4'-P-C4' energy: -59.685
flat angles P-C4'-P energy: -47.375
tors. eta vs tors. theta energy: -73.594
Dist. restrs. and SS energy: 13.520 (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: 2
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -956.410341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.410341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.470015 (E_RNA)
where:
Base-Base interactions energy: -695.668
where: short stacking energy: -261.802
Base-Backbone interact. energy: 2.342
local terms energy: -277.143690
where:
bonds (distance) C4'-P energy: -50.862
bonds (distance) P-C4' energy: -57.124
flat angles C4'-P-C4' energy: -58.022
flat angles P-C4'-P energy: -40.541
tors. eta vs tors. theta energy: -70.594
Dist. restrs. and SS energy: 14.060 (S_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: 91
Temperature: 0.900000
Total energy: -1319.669198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.669198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.716351 (E_RNA)
where:
Base-Base interactions energy: -945.923
where: short stacking energy: -366.274
Base-Backbone interact. energy: 4.142
local terms energy: -381.934900
where:
bonds (distance) C4'-P energy: -81.145
bonds (distance) P-C4' energy: -81.078
flat angles C4'-P-C4' energy: -78.200
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -91.036
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: 2, replica: 7
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1296.053988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.053988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.852113 (E_RNA)
where:
Base-Base interactions energy: -915.277
where: short stacking energy: -381.849
Base-Backbone interact. energy: -1.137
local terms energy: -383.437920
where:
bonds (distance) C4'-P energy: -76.372
bonds (distance) P-C4' energy: -72.968
flat angles C4'-P-C4' energy: -74.140
flat angles P-C4'-P energy: -52.788
tors. eta vs tors. theta energy: -107.171
Dist. restrs. and SS energy: 3.798 (S_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: 91
Temperature: 1.000000
Total energy: -1237.215591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.215591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.424839 (E_RNA)
where:
Base-Base interactions energy: -872.006
where: short stacking energy: -332.297
Base-Backbone interact. energy: -0.971
local terms energy: -372.448601
where:
bonds (distance) C4'-P energy: -69.885
bonds (distance) P-C4' energy: -77.933
flat angles C4'-P-C4' energy: -81.177
flat angles P-C4'-P energy: -53.888
tors. eta vs tors. theta energy: -89.566
Dist. restrs. and SS energy: 8.209 (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: 6
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1240.709725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.709725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.122875 (E_RNA)
where:
Base-Base interactions energy: -897.494
where: short stacking energy: -349.545
Base-Backbone interact. energy: -1.048
local terms energy: -349.580139
where:
bonds (distance) C4'-P energy: -67.004
bonds (distance) P-C4' energy: -58.782
flat angles C4'-P-C4' energy: -84.299
flat angles P-C4'-P energy: -43.273
tors. eta vs tors. theta energy: -96.223
Dist. restrs. and SS energy: 7.413 (S_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: 91
Temperature: 1.100000
Total energy: -1165.998792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.998792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.648217 (E_RNA)
where:
Base-Base interactions energy: -829.489
where: short stacking energy: -325.146
Base-Backbone interact. energy: -2.570
local terms energy: -340.589291
where:
bonds (distance) C4'-P energy: -54.046
bonds (distance) P-C4' energy: -70.259
flat angles C4'-P-C4' energy: -68.380
flat angles P-C4'-P energy: -54.968
tors. eta vs tors. theta energy: -92.936
Dist. restrs. and SS energy: 6.649 (S_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: 91
Temperature: 1.150000
Total energy: -1153.254339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.254339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.012564 (E_RNA)
where:
Base-Base interactions energy: -828.771
where: short stacking energy: -307.705
Base-Backbone interact. energy: -1.646
local terms energy: -324.595214
where:
bonds (distance) C4'-P energy: -69.715
bonds (distance) P-C4' energy: -64.686
flat angles C4'-P-C4' energy: -68.603
flat angles P-C4'-P energy: -38.069
tors. eta vs tors. theta energy: -83.522
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: 7, replica: 10
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -1115.736099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.736099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.223295 (E_RNA)
where:
Base-Base interactions energy: -784.385
where: short stacking energy: -293.537
Base-Backbone interact. energy: 1.399
local terms energy: -336.237182
where:
bonds (distance) C4'-P energy: -66.023
bonds (distance) P-C4' energy: -75.146
flat angles C4'-P-C4' energy: -71.158
flat angles P-C4'-P energy: -47.007
tors. eta vs tors. theta energy: -76.903
Dist. restrs. and SS energy: 3.487 (S_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: 91
Temperature: 1.250000
Total energy: -1023.679256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.679256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.993147 (E_RNA)
where:
Base-Base interactions energy: -699.660
where: short stacking energy: -272.544
Base-Backbone interact. energy: 1.150
local terms energy: -331.483450
where:
bonds (distance) C4'-P energy: -65.937
bonds (distance) P-C4' energy: -68.868
flat angles C4'-P-C4' energy: -77.211
flat angles P-C4'-P energy: -40.249
tors. eta vs tors. theta energy: -79.217
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: 9, replica: 4
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -983.525544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.352233 (E_RNA)
where:
Base-Base interactions energy: -692.863
where: short stacking energy: -280.104
Base-Backbone interact. energy: -3.518
local terms energy: -313.970515
where:
bonds (distance) C4'-P energy: -70.262
bonds (distance) P-C4' energy: -52.718
flat angles C4'-P-C4' energy: -73.838
flat angles P-C4'-P energy: -36.227
tors. eta vs tors. theta energy: -80.925
Dist. restrs. and SS energy: 26.827 (S_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: 91
Temperature: 1.350000
Total energy: -972.530170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.530170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.685140 (E_RNA)
where:
Base-Base interactions energy: -708.670
where: short stacking energy: -268.165
Base-Backbone interact. energy: 2.990
local terms energy: -275.004982
where:
bonds (distance) C4'-P energy: -60.137
bonds (distance) P-C4' energy: -63.216
flat angles C4'-P-C4' energy: -50.936
flat angles P-C4'-P energy: -31.526
tors. eta vs tors. theta energy: -69.190
Dist. restrs. and SS energy: 8.155 (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: 9
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1316.813212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.813212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.533606 (E_RNA)
where:
Base-Base interactions energy: -949.566
where: short stacking energy: -353.651
Base-Backbone interact. energy: -2.934
local terms energy: -366.033275
where:
bonds (distance) C4'-P energy: -74.511
bonds (distance) P-C4' energy: -64.400
flat angles C4'-P-C4' energy: -78.880
flat angles P-C4'-P energy: -56.877
tors. eta vs tors. theta energy: -91.366
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: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1263.076685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.972008 (E_RNA)
where:
Base-Base interactions energy: -892.943
where: short stacking energy: -355.690
Base-Backbone interact. energy: -0.536
local terms energy: -377.492947
where:
bonds (distance) C4'-P energy: -68.876
bonds (distance) P-C4' energy: -72.459
flat angles C4'-P-C4' energy: -85.213
flat angles P-C4'-P energy: -53.261
tors. eta vs tors. theta energy: -97.685
Dist. restrs. and SS energy: 7.895 (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: 92
Temperature: 1.000000
Total energy: -1242.939672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.939672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.342035 (E_RNA)
where:
Base-Base interactions energy: -909.439
where: short stacking energy: -344.479
Base-Backbone interact. energy: -1.803
local terms energy: -337.099577
where:
bonds (distance) C4'-P energy: -69.468
bonds (distance) P-C4' energy: -61.320
flat angles C4'-P-C4' energy: -77.486
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -85.633
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: 4, replica: 8
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1186.062634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.062634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.497265 (E_RNA)
where:
Base-Base interactions energy: -861.987
where: short stacking energy: -347.143
Base-Backbone interact. energy: 0.739
local terms energy: -331.248790
where:
bonds (distance) C4'-P energy: -73.162
bonds (distance) P-C4' energy: -56.974
flat angles C4'-P-C4' energy: -71.723
flat angles P-C4'-P energy: -43.535
tors. eta vs tors. theta energy: -85.854
Dist. restrs. and SS energy: 6.435 (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: 1
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1162.414742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.414742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.536043 (E_RNA)
where:
Base-Base interactions energy: -838.300
where: short stacking energy: -324.872
Base-Backbone interact. energy: 3.029
local terms energy: -330.264842
where:
bonds (distance) C4'-P energy: -56.076
bonds (distance) P-C4' energy: -59.190
flat angles C4'-P-C4' energy: -78.715
flat angles P-C4'-P energy: -52.826
tors. eta vs tors. theta energy: -83.458
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: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1111.681276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.681276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.376255 (E_RNA)
where:
Base-Base interactions energy: -791.148
where: short stacking energy: -318.532
Base-Backbone interact. energy: -0.094
local terms energy: -325.134662
where:
bonds (distance) C4'-P energy: -68.226
bonds (distance) P-C4' energy: -71.875
flat angles C4'-P-C4' energy: -69.077
flat angles P-C4'-P energy: -32.117
tors. eta vs tors. theta energy: -83.840
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: 7, replica: 10
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -1108.745664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.745664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.629878 (E_RNA)
where:
Base-Base interactions energy: -805.649
where: short stacking energy: -315.260
Base-Backbone interact. energy: -0.449
local terms energy: -309.531338
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -53.310
flat angles C4'-P-C4' energy: -78.907
flat angles P-C4'-P energy: -40.602
tors. eta vs tors. theta energy: -80.788
Dist. restrs. and SS energy: 6.884 (S_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: 92
Temperature: 1.250000
Total energy: -1010.915844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.915844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.043039 (E_RNA)
where:
Base-Base interactions energy: -689.138
where: short stacking energy: -287.078
Base-Backbone interact. energy: 0.102
local terms energy: -335.007073
where:
bonds (distance) C4'-P energy: -68.795
bonds (distance) P-C4' energy: -68.235
flat angles C4'-P-C4' energy: -77.630
flat angles P-C4'-P energy: -49.324
tors. eta vs tors. theta energy: -71.023
Dist. restrs. and SS energy: 13.127 (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: 92
Temperature: 1.300000
Total energy: -982.294560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.329305 (E_RNA)
where:
Base-Base interactions energy: -729.103
where: short stacking energy: -267.715
Base-Backbone interact. energy: -1.166
local terms energy: -265.060508
where:
bonds (distance) C4'-P energy: -34.999
bonds (distance) P-C4' energy: -58.700
flat angles C4'-P-C4' energy: -67.754
flat angles P-C4'-P energy: -31.694
tors. eta vs tors. theta energy: -71.913
Dist. restrs. and SS energy: 13.035 (S_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: 92
Temperature: 1.350000
Total energy: -970.649254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.571492 (E_RNA)
where:
Base-Base interactions energy: -696.227
where: short stacking energy: -251.185
Base-Backbone interact. energy: -0.138
local terms energy: -284.206063
where:
bonds (distance) C4'-P energy: -48.559
bonds (distance) P-C4' energy: -63.659
flat angles C4'-P-C4' energy: -69.162
flat angles P-C4'-P energy: -37.038
tors. eta vs tors. theta energy: -65.789
Dist. restrs. and SS energy: 9.922 (S_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: 93
Temperature: 0.900000
Total energy: -1329.912875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.912875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.229285 (E_RNA)
where:
Base-Base interactions energy: -955.485
where: short stacking energy: -374.884
Base-Backbone interact. energy: -1.140
local terms energy: -380.604352
where:
bonds (distance) C4'-P energy: -60.849
bonds (distance) P-C4' energy: -77.897
flat angles C4'-P-C4' energy: -86.203
flat angles P-C4'-P energy: -63.928
tors. eta vs tors. theta energy: -91.728
Dist. restrs. and SS energy: 7.316 (S_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: 93
Temperature: 0.950000
Total energy: -1272.868750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.868750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.233993 (E_RNA)
where:
Base-Base interactions energy: -890.952
where: short stacking energy: -336.512
Base-Backbone interact. energy: -0.227
local terms energy: -388.054720
where:
bonds (distance) C4'-P energy: -73.043
bonds (distance) P-C4' energy: -80.960
flat angles C4'-P-C4' energy: -80.934
flat angles P-C4'-P energy: -52.297
tors. eta vs tors. theta energy: -100.821
Dist. restrs. and SS energy: 6.365 (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: 6
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1256.900301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.900301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.306884 (E_RNA)
where:
Base-Base interactions energy: -917.984
where: short stacking energy: -364.399
Base-Backbone interact. energy: 3.649
local terms energy: -349.972419
where:
bonds (distance) C4'-P energy: -56.774
bonds (distance) P-C4' energy: -68.946
flat angles C4'-P-C4' energy: -82.016
flat angles P-C4'-P energy: -42.796
tors. eta vs tors. theta energy: -99.440
Dist. restrs. and SS energy: 7.407 (S_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: 93
Temperature: 1.050000
Total energy: -1163.785581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.785581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.127371 (E_RNA)
where:
Base-Base interactions energy: -852.822
where: short stacking energy: -333.117
Base-Backbone interact. energy: 0.213
local terms energy: -322.518922
where:
bonds (distance) C4'-P energy: -64.598
bonds (distance) P-C4' energy: -71.172
flat angles C4'-P-C4' energy: -65.460
flat angles P-C4'-P energy: -39.618
tors. eta vs tors. theta energy: -81.672
Dist. restrs. and SS energy: 11.342 (S_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: 93
Temperature: 1.100000
Total energy: -1148.764553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.764553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.234050 (E_RNA)
where:
Base-Base interactions energy: -830.100
where: short stacking energy: -309.396
Base-Backbone interact. energy: -0.949
local terms energy: -321.184790
where:
bonds (distance) C4'-P energy: -59.600
bonds (distance) P-C4' energy: -66.914
flat angles C4'-P-C4' energy: -74.570
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -76.738
Dist. restrs. and SS energy: 3.469 (S_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: 93
Temperature: 1.150000
Total energy: -1145.905274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.905274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.636093 (E_RNA)
where:
Base-Base interactions energy: -821.410
where: short stacking energy: -330.648
Base-Backbone interact. energy: -0.628
local terms energy: -327.598368
where:
bonds (distance) C4'-P energy: -55.764
bonds (distance) P-C4' energy: -62.881
flat angles C4'-P-C4' energy: -74.286
flat angles P-C4'-P energy: -49.548
tors. eta vs tors. theta energy: -85.119
Dist. restrs. and SS energy: 3.731 (S_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: 93
Temperature: 1.200000
Total energy: -1082.688811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.688811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.866955 (E_RNA)
where:
Base-Base interactions energy: -778.724
where: short stacking energy: -310.287
Base-Backbone interact. energy: 1.884
local terms energy: -311.027463
where:
bonds (distance) C4'-P energy: -61.545
bonds (distance) P-C4' energy: -54.862
flat angles C4'-P-C4' energy: -67.867
flat angles P-C4'-P energy: -46.812
tors. eta vs tors. theta energy: -79.942
Dist. restrs. and SS energy: 5.178 (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: 3
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -1040.849147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.849147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.104786 (E_RNA)
where:
Base-Base interactions energy: -737.976
where: short stacking energy: -286.700
Base-Backbone interact. energy: -2.427
local terms energy: -310.701904
where:
bonds (distance) C4'-P energy: -47.325
bonds (distance) P-C4' energy: -72.823
flat angles C4'-P-C4' energy: -72.266
flat angles P-C4'-P energy: -39.343
tors. eta vs tors. theta energy: -78.945
Dist. restrs. and SS energy: 10.256 (S_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: 93
Temperature: 1.300000
Total energy: -999.050885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.050885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.929257 (E_RNA)
where:
Base-Base interactions energy: -718.812
where: short stacking energy: -279.560
Base-Backbone interact. energy: 2.696
local terms energy: -293.813435
where:
bonds (distance) C4'-P energy: -65.825
bonds (distance) P-C4' energy: -53.466
flat angles C4'-P-C4' energy: -63.822
flat angles P-C4'-P energy: -32.837
tors. eta vs tors. theta energy: -77.863
Dist. restrs. and SS energy: 10.878 (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: 2
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -932.839606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.839606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.717811 (E_RNA)
where:
Base-Base interactions energy: -678.546
where: short stacking energy: -258.635
Base-Backbone interact. energy: -0.680
local terms energy: -270.492485
where:
bonds (distance) C4'-P energy: -64.024
bonds (distance) P-C4' energy: -49.917
flat angles C4'-P-C4' energy: -61.575
flat angles P-C4'-P energy: -31.351
tors. eta vs tors. theta energy: -63.625
Dist. restrs. and SS energy: 16.878 (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: 9
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1322.076297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.076297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.682224 (E_RNA)
where:
Base-Base interactions energy: -948.971
where: short stacking energy: -363.803
Base-Backbone interact. energy: -3.121
local terms energy: -376.590047
where:
bonds (distance) C4'-P energy: -68.563
bonds (distance) P-C4' energy: -77.801
flat angles C4'-P-C4' energy: -81.071
flat angles P-C4'-P energy: -55.549
tors. eta vs tors. theta energy: -93.605
Dist. restrs. and SS energy: 6.606 (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: 7
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1268.681619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.681619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.740197 (E_RNA)
where:
Base-Base interactions energy: -890.867
where: short stacking energy: -353.700
Base-Backbone interact. energy: 2.103
local terms energy: -383.975494
where:
bonds (distance) C4'-P energy: -72.160
bonds (distance) P-C4' energy: -75.807
flat angles C4'-P-C4' energy: -83.850
flat angles P-C4'-P energy: -51.589
tors. eta vs tors. theta energy: -100.569
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: 3, replica: 6
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1243.855187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.855187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.776840 (E_RNA)
where:
Base-Base interactions energy: -884.732
where: short stacking energy: -354.881
Base-Backbone interact. energy: -0.764
local terms energy: -366.280612
where:
bonds (distance) C4'-P energy: -65.078
bonds (distance) P-C4' energy: -73.850
flat angles C4'-P-C4' energy: -74.769
flat angles P-C4'-P energy: -57.433
tors. eta vs tors. theta energy: -95.151
Dist. restrs. and SS energy: 7.922 (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: 94
Temperature: 1.050000
Total energy: -1172.725131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.725131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.445477 (E_RNA)
where:
Base-Base interactions energy: -859.518
where: short stacking energy: -319.724
Base-Backbone interact. energy: 0.855
local terms energy: -320.783103
where:
bonds (distance) C4'-P energy: -67.432
bonds (distance) P-C4' energy: -55.090
flat angles C4'-P-C4' energy: -57.973
flat angles P-C4'-P energy: -53.520
tors. eta vs tors. theta energy: -86.768
Dist. restrs. and SS energy: 6.720 (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: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1157.651289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.651289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.433840 (E_RNA)
where:
Base-Base interactions energy: -818.776
where: short stacking energy: -303.134
Base-Backbone interact. energy: 0.011
local terms energy: -340.668248
where:
bonds (distance) C4'-P energy: -63.831
bonds (distance) P-C4' energy: -57.460
flat angles C4'-P-C4' energy: -80.549
flat angles P-C4'-P energy: -49.052
tors. eta vs tors. theta energy: -89.776
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: 6, replica: 10
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -1151.011191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.011191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.125960 (E_RNA)
where:
Base-Base interactions energy: -823.225
where: short stacking energy: -314.103
Base-Backbone interact. energy: -0.713
local terms energy: -335.188477
where:
bonds (distance) C4'-P energy: -66.039
bonds (distance) P-C4' energy: -73.677
flat angles C4'-P-C4' energy: -74.539
flat angles P-C4'-P energy: -44.312
tors. eta vs tors. theta energy: -76.620
Dist. restrs. and SS energy: 8.115 (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: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -1070.009918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.253457 (E_RNA)
where:
Base-Base interactions energy: -756.109
where: short stacking energy: -307.237
Base-Backbone interact. energy: -2.082
local terms energy: -324.063162
where:
bonds (distance) C4'-P energy: -59.444
bonds (distance) P-C4' energy: -69.147
flat angles C4'-P-C4' energy: -75.059
flat angles P-C4'-P energy: -43.002
tors. eta vs tors. theta energy: -77.411
Dist. restrs. and SS energy: 12.244 (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: 3
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -1042.288312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.069355 (E_RNA)
where:
Base-Base interactions energy: -756.852
where: short stacking energy: -297.174
Base-Backbone interact. energy: 0.153
local terms energy: -295.370122
where:
bonds (distance) C4'-P energy: -37.105
bonds (distance) P-C4' energy: -58.842
flat angles C4'-P-C4' energy: -73.206
flat angles P-C4'-P energy: -48.765
tors. eta vs tors. theta energy: -77.452
Dist. restrs. and SS energy: 9.781 (S_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: 94
Temperature: 1.300000
Total energy: -960.879932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.569267 (E_RNA)
where:
Base-Base interactions energy: -691.654
where: short stacking energy: -275.539
Base-Backbone interact. energy: 4.624
local terms energy: -293.539239
where:
bonds (distance) C4'-P energy: -70.353
bonds (distance) P-C4' energy: -54.912
flat angles C4'-P-C4' energy: -50.072
flat angles P-C4'-P energy: -38.139
tors. eta vs tors. theta energy: -80.063
Dist. restrs. and SS energy: 19.689 (S_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: 94
Temperature: 1.350000
Total energy: -949.166990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.166990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.870822 (E_RNA)
where:
Base-Base interactions energy: -677.335
where: short stacking energy: -262.652
Base-Backbone interact. energy: -0.107
local terms energy: -284.429434
where:
bonds (distance) C4'-P energy: -44.638
bonds (distance) P-C4' energy: -61.364
flat angles C4'-P-C4' energy: -65.791
flat angles P-C4'-P energy: -45.191
tors. eta vs tors. theta energy: -67.444
Dist. restrs. and SS energy: 12.704 (S_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: 95
Temperature: 0.900000
Total energy: -1322.274421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.274421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.893433 (E_RNA)
where:
Base-Base interactions energy: -943.752
where: short stacking energy: -369.315
Base-Backbone interact. energy: -1.199
local terms energy: -381.942619
where:
bonds (distance) C4'-P energy: -73.826
bonds (distance) P-C4' energy: -73.909
flat angles C4'-P-C4' energy: -82.891
flat angles P-C4'-P energy: -61.204
tors. eta vs tors. theta energy: -90.113
Dist. restrs. and SS energy: 4.619 (S_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: 95
Temperature: 0.950000
Total energy: -1285.706911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.706911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.803853 (E_RNA)
where:
Base-Base interactions energy: -909.953
where: short stacking energy: -358.822
Base-Backbone interact. energy: -0.249
local terms energy: -377.602553
where:
bonds (distance) C4'-P energy: -67.906
bonds (distance) P-C4' energy: -76.911
flat angles C4'-P-C4' energy: -79.594
flat angles P-C4'-P energy: -46.901
tors. eta vs tors. theta energy: -106.290
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: 3, replica: 6
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1259.793069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.793069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.126987 (E_RNA)
where:
Base-Base interactions energy: -919.154
where: short stacking energy: -377.983
Base-Backbone interact. energy: -0.514
local terms energy: -345.459008
where:
bonds (distance) C4'-P energy: -64.781
bonds (distance) P-C4' energy: -68.423
flat angles C4'-P-C4' energy: -67.313
flat angles P-C4'-P energy: -43.055
tors. eta vs tors. theta energy: -101.887
Dist. restrs. and SS energy: 5.334 (S_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: 95
Temperature: 1.050000
Total energy: -1184.261699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.261699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.190107 (E_RNA)
where:
Base-Base interactions energy: -864.906
where: short stacking energy: -331.020
Base-Backbone interact. energy: 1.146
local terms energy: -324.430185
where:
bonds (distance) C4'-P energy: -56.485
bonds (distance) P-C4' energy: -73.889
flat angles C4'-P-C4' energy: -69.843
flat angles P-C4'-P energy: -42.600
tors. eta vs tors. theta energy: -81.613
Dist. restrs. and SS energy: 3.928 (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: 8
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1170.226811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.226811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.394164 (E_RNA)
where:
Base-Base interactions energy: -841.003
where: short stacking energy: -316.885
Base-Backbone interact. energy: 1.651
local terms energy: -337.042414
where:
bonds (distance) C4'-P energy: -66.919
bonds (distance) P-C4' energy: -72.838
flat angles C4'-P-C4' energy: -75.361
flat angles P-C4'-P energy: -41.180
tors. eta vs tors. theta energy: -80.744
Dist. restrs. and SS energy: 6.167 (S_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: 95
Temperature: 1.150000
Total energy: -1146.212579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.212579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.802981 (E_RNA)
where:
Base-Base interactions energy: -835.822
where: short stacking energy: -304.754
Base-Backbone interact. energy: -1.079
local terms energy: -311.902378
where:
bonds (distance) C4'-P energy: -51.160
bonds (distance) P-C4' energy: -60.127
flat angles C4'-P-C4' energy: -77.396
flat angles P-C4'-P energy: -40.793
tors. eta vs tors. theta energy: -82.426
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: 7, replica: 5
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -1098.102307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.102307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.034408 (E_RNA)
where:
Base-Base interactions energy: -781.189
where: short stacking energy: -318.677
Base-Backbone interact. energy: -0.203
local terms energy: -321.642463
where:
bonds (distance) C4'-P energy: -52.301
bonds (distance) P-C4' energy: -67.910
flat angles C4'-P-C4' energy: -61.165
flat angles P-C4'-P energy: -50.043
tors. eta vs tors. theta energy: -90.224
Dist. restrs. and SS energy: 4.932 (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: 2
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -1008.130612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.123974 (E_RNA)
where:
Base-Base interactions energy: -726.578
where: short stacking energy: -263.596
Base-Backbone interact. energy: -0.131
local terms energy: -295.414911
where:
bonds (distance) C4'-P energy: -54.728
bonds (distance) P-C4' energy: -50.517
flat angles C4'-P-C4' energy: -71.554
flat angles P-C4'-P energy: -52.032
tors. eta vs tors. theta energy: -66.583
Dist. restrs. and SS energy: 13.993 (S_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: 95
Temperature: 1.300000
Total energy: -987.200453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.200453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.754594 (E_RNA)
where:
Base-Base interactions energy: -701.032
where: short stacking energy: -285.671
Base-Backbone interact. energy: 3.371
local terms energy: -300.093836
where:
bonds (distance) C4'-P energy: -59.900
bonds (distance) P-C4' energy: -67.287
flat angles C4'-P-C4' energy: -63.998
flat angles P-C4'-P energy: -36.457
tors. eta vs tors. theta energy: -72.452
Dist. restrs. and SS energy: 10.554 (S_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: 95
Temperature: 1.350000
Total energy: -942.968442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.968442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.594273 (E_RNA)
where:
Base-Base interactions energy: -688.744
where: short stacking energy: -268.844
Base-Backbone interact. energy: -0.032
local terms energy: -270.818175
where:
bonds (distance) C4'-P energy: -60.347
bonds (distance) P-C4' energy: -47.701
flat angles C4'-P-C4' energy: -63.392
flat angles P-C4'-P energy: -32.797
tors. eta vs tors. theta energy: -66.582
Dist. restrs. and SS energy: 16.626 (S_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: 96
Temperature: 0.900000
Total energy: -1331.566620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.875995 (E_RNA)
where:
Base-Base interactions energy: -961.851
where: short stacking energy: -385.098
Base-Backbone interact. energy: -3.035
local terms energy: -373.990420
where:
bonds (distance) C4'-P energy: -71.704
bonds (distance) P-C4' energy: -73.960
flat angles C4'-P-C4' energy: -81.287
flat angles P-C4'-P energy: -52.984
tors. eta vs tors. theta energy: -94.055
Dist. restrs. and SS energy: 7.309 (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: 7
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1264.497071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.497071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.736036 (E_RNA)
where:
Base-Base interactions energy: -889.626
where: short stacking energy: -358.765
Base-Backbone interact. energy: -3.585
local terms energy: -377.525285
where:
bonds (distance) C4'-P energy: -66.547
bonds (distance) P-C4' energy: -77.506
flat angles C4'-P-C4' energy: -76.971
flat angles P-C4'-P energy: -54.253
tors. eta vs tors. theta energy: -102.248
Dist. restrs. and SS energy: 6.239 (S_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: 96
Temperature: 1.000000
Total energy: -1267.818068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.818068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.285971 (E_RNA)
where:
Base-Base interactions energy: -896.287
where: short stacking energy: -361.022
Base-Backbone interact. energy: -1.254
local terms energy: -375.744245
where:
bonds (distance) C4'-P energy: -67.806
bonds (distance) P-C4' energy: -78.100
flat angles C4'-P-C4' energy: -77.816
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -104.337
Dist. restrs. and SS energy: 5.468 (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: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1189.879013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.879013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.910958 (E_RNA)
where:
Base-Base interactions energy: -860.061
where: short stacking energy: -345.676
Base-Backbone interact. energy: -1.748
local terms energy: -333.102756
where:
bonds (distance) C4'-P energy: -70.466
bonds (distance) P-C4' energy: -68.680
flat angles C4'-P-C4' energy: -56.130
flat angles P-C4'-P energy: -46.839
tors. eta vs tors. theta energy: -90.988
Dist. restrs. and SS energy: 5.032 (S_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: 96
Temperature: 1.100000
Total energy: -1167.567245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.567245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.296368 (E_RNA)
where:
Base-Base interactions energy: -837.516
where: short stacking energy: -305.814
Base-Backbone interact. energy: 2.662
local terms energy: -336.441938
where:
bonds (distance) C4'-P energy: -74.072
bonds (distance) P-C4' energy: -65.629
flat angles C4'-P-C4' energy: -71.407
flat angles P-C4'-P energy: -42.339
tors. eta vs tors. theta energy: -82.994
Dist. restrs. and SS energy: 3.729 (S_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: 96
Temperature: 1.150000
Total energy: -1177.932588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.932588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.367651 (E_RNA)
where:
Base-Base interactions energy: -852.172
where: short stacking energy: -318.138
Base-Backbone interact. energy: 1.139
local terms energy: -330.335155
where:
bonds (distance) C4'-P energy: -64.212
bonds (distance) P-C4' energy: -60.401
flat angles C4'-P-C4' energy: -72.625
flat angles P-C4'-P energy: -47.448
tors. eta vs tors. theta energy: -85.649
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: 7, replica: 5
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1092.451734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.451734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.116064 (E_RNA)
where:
Base-Base interactions energy: -784.778
where: short stacking energy: -308.373
Base-Backbone interact. energy: -0.755
local terms energy: -311.583164
where:
bonds (distance) C4'-P energy: -62.279
bonds (distance) P-C4' energy: -65.816
flat angles C4'-P-C4' energy: -60.341
flat angles P-C4'-P energy: -46.903
tors. eta vs tors. theta energy: -76.244
Dist. restrs. and SS energy: 4.664 (S_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: 96
Temperature: 1.250000
Total energy: -978.538946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.538946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.955323 (E_RNA)
where:
Base-Base interactions energy: -745.370
where: short stacking energy: -283.112
Base-Backbone interact. energy: 0.690
local terms energy: -246.274841
where:
bonds (distance) C4'-P energy: -47.237
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -71.167
flat angles P-C4'-P energy: -34.955
tors. eta vs tors. theta energy: -61.866
Dist. restrs. and SS energy: 12.416 (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: 96
Temperature: 1.300000
Total energy: -972.009097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.009097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.075143 (E_RNA)
where:
Base-Base interactions energy: -719.690
where: short stacking energy: -270.195
Base-Backbone interact. energy: 5.416
local terms energy: -266.800629
where:
bonds (distance) C4'-P energy: -51.883
bonds (distance) P-C4' energy: -47.138
flat angles C4'-P-C4' energy: -66.954
flat angles P-C4'-P energy: -34.917
tors. eta vs tors. theta energy: -65.909
Dist. restrs. and SS energy: 9.066 (S_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: -932.122708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.122708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.778339 (E_RNA)
where:
Base-Base interactions energy: -678.513
where: short stacking energy: -263.190
Base-Backbone interact. energy: 0.877
local terms energy: -266.141780
where:
bonds (distance) C4'-P energy: -58.750
bonds (distance) P-C4' energy: -49.918
flat angles C4'-P-C4' energy: -54.602
flat angles P-C4'-P energy: -41.604
tors. eta vs tors. theta energy: -61.269
Dist. restrs. and SS energy: 11.656 (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: 9
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1326.213372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.213372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.282584 (E_RNA)
where:
Base-Base interactions energy: -952.342
where: short stacking energy: -362.489
Base-Backbone interact. energy: -1.537
local terms energy: -377.404025
where:
bonds (distance) C4'-P energy: -72.066
bonds (distance) P-C4' energy: -74.919
flat angles C4'-P-C4' energy: -85.721
flat angles P-C4'-P energy: -56.985
tors. eta vs tors. theta energy: -87.713
Dist. restrs. and SS energy: 5.069 (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: 97
Temperature: 0.950000
Total energy: -1272.850537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.850537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.605442 (E_RNA)
where:
Base-Base interactions energy: -923.167
where: short stacking energy: -370.856
Base-Backbone interact. energy: 0.309
local terms energy: -360.747212
where:
bonds (distance) C4'-P energy: -64.832
bonds (distance) P-C4' energy: -63.400
flat angles C4'-P-C4' energy: -82.675
flat angles P-C4'-P energy: -48.388
tors. eta vs tors. theta energy: -101.452
Dist. restrs. and SS energy: 10.755 (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: 7
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1249.919467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.919467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.350501 (E_RNA)
where:
Base-Base interactions energy: -907.118
where: short stacking energy: -372.872
Base-Backbone interact. energy: 2.552
local terms energy: -350.784834
where:
bonds (distance) C4'-P energy: -64.602
bonds (distance) P-C4' energy: -65.831
flat angles C4'-P-C4' energy: -79.215
flat angles P-C4'-P energy: -41.491
tors. eta vs tors. theta energy: -99.646
Dist. restrs. and SS energy: 5.431 (S_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: 97
Temperature: 1.050000
Total energy: -1180.072651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.072651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.195087 (E_RNA)
where:
Base-Base interactions energy: -854.356
where: short stacking energy: -337.155
Base-Backbone interact. energy: 2.501
local terms energy: -331.339764
where:
bonds (distance) C4'-P energy: -65.441
bonds (distance) P-C4' energy: -70.193
flat angles C4'-P-C4' energy: -61.028
flat angles P-C4'-P energy: -50.353
tors. eta vs tors. theta energy: -84.325
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: 8
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1143.217354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.217354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.664995 (E_RNA)
where:
Base-Base interactions energy: -837.558
where: short stacking energy: -313.457
Base-Backbone interact. energy: 0.012
local terms energy: -314.119247
where:
bonds (distance) C4'-P energy: -46.298
bonds (distance) P-C4' energy: -69.682
flat angles C4'-P-C4' energy: -70.298
flat angles P-C4'-P energy: -47.702
tors. eta vs tors. theta energy: -80.140
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: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1145.119271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.119271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.940297 (E_RNA)
where:
Base-Base interactions energy: -854.337
where: short stacking energy: -351.243
Base-Backbone interact. energy: -1.399
local terms energy: -294.204501
where:
bonds (distance) C4'-P energy: -53.558
bonds (distance) P-C4' energy: -55.267
flat angles C4'-P-C4' energy: -57.442
flat angles P-C4'-P energy: -45.613
tors. eta vs tors. theta energy: -82.324
Dist. restrs. and SS energy: 4.821 (S_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: 97
Temperature: 1.200000
Total energy: -1160.617745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.617745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.079136 (E_RNA)
where:
Base-Base interactions energy: -844.487
where: short stacking energy: -316.176
Base-Backbone interact. energy: -0.263
local terms energy: -318.329315
where:
bonds (distance) C4'-P energy: -60.177
bonds (distance) P-C4' energy: -66.221
flat angles C4'-P-C4' energy: -68.414
flat angles P-C4'-P energy: -44.183
tors. eta vs tors. theta energy: -79.334
Dist. restrs. and SS energy: 2.461 (S_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: 97
Temperature: 1.250000
Total energy: -1002.441689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.441689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.152518 (E_RNA)
where:
Base-Base interactions energy: -746.041
where: short stacking energy: -274.530
Base-Backbone interact. energy: -0.072
local terms energy: -263.039709
where:
bonds (distance) C4'-P energy: -60.342
bonds (distance) P-C4' energy: -44.863
flat angles C4'-P-C4' energy: -58.603
flat angles P-C4'-P energy: -39.166
tors. eta vs tors. theta energy: -60.066
Dist. restrs. and SS energy: 6.711 (S_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: 97
Temperature: 1.300000
Total energy: -997.636589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.636589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.125710 (E_RNA)
where:
Base-Base interactions energy: -737.632
where: short stacking energy: -281.650
Base-Backbone interact. energy: 1.376
local terms energy: -275.869461
where:
bonds (distance) C4'-P energy: -58.663
bonds (distance) P-C4' energy: -66.074
flat angles C4'-P-C4' energy: -52.974
flat angles P-C4'-P energy: -40.504
tors. eta vs tors. theta energy: -57.654
Dist. restrs. and SS energy: 14.489 (S_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: -933.418053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.418053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.050988 (E_RNA)
where:
Base-Base interactions energy: -669.116
where: short stacking energy: -264.292
Base-Backbone interact. energy: -0.202
local terms energy: -279.732648
where:
bonds (distance) C4'-P energy: -62.207
bonds (distance) P-C4' energy: -45.473
flat angles C4'-P-C4' energy: -68.413
flat angles P-C4'-P energy: -38.994
tors. eta vs tors. theta energy: -64.645
Dist. restrs. and SS energy: 15.633 (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: 9
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1322.696632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.696632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.015511 (E_RNA)
where:
Base-Base interactions energy: -953.469
where: short stacking energy: -379.428
Base-Backbone interact. energy: -1.820
local terms energy: -373.726546
where:
bonds (distance) C4'-P energy: -68.455
bonds (distance) P-C4' energy: -64.427
flat angles C4'-P-C4' energy: -85.366
flat angles P-C4'-P energy: -59.481
tors. eta vs tors. theta energy: -95.997
Dist. restrs. and SS energy: 6.319 (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: 98
Temperature: 0.950000
Total energy: -1269.388451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.388451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.628993 (E_RNA)
where:
Base-Base interactions energy: -909.085
where: short stacking energy: -378.050
Base-Backbone interact. energy: -0.626
local terms energy: -364.917419
where:
bonds (distance) C4'-P energy: -63.754
bonds (distance) P-C4' energy: -68.110
flat angles C4'-P-C4' energy: -78.589
flat angles P-C4'-P energy: -55.943
tors. eta vs tors. theta energy: -98.522
Dist. restrs. and SS energy: 5.241 (S_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: 98
Temperature: 1.000000
Total energy: -1264.989398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.989398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.976454 (E_RNA)
where:
Base-Base interactions energy: -912.537
where: short stacking energy: -368.293
Base-Backbone interact. energy: -1.664
local terms energy: -357.775034
where:
bonds (distance) C4'-P energy: -67.460
bonds (distance) P-C4' energy: -66.401
flat angles C4'-P-C4' energy: -80.740
flat angles P-C4'-P energy: -43.472
tors. eta vs tors. theta energy: -99.702
Dist. restrs. and SS energy: 6.987 (S_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: 98
Temperature: 1.050000
Total energy: -1208.246358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.246358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.251748 (E_RNA)
where:
Base-Base interactions energy: -859.267
where: short stacking energy: -345.701
Base-Backbone interact. energy: -1.597
local terms energy: -352.388652
where:
bonds (distance) C4'-P energy: -78.817
bonds (distance) P-C4' energy: -70.753
flat angles C4'-P-C4' energy: -69.685
flat angles P-C4'-P energy: -45.323
tors. eta vs tors. theta energy: -87.811
Dist. restrs. and SS energy: 5.005 (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: 5
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1162.214143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.214143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.007168 (E_RNA)
where:
Base-Base interactions energy: -829.721
where: short stacking energy: -319.528
Base-Backbone interact. energy: 1.044
local terms energy: -338.330128
where:
bonds (distance) C4'-P energy: -72.283
bonds (distance) P-C4' energy: -64.126
flat angles C4'-P-C4' energy: -79.521
flat angles P-C4'-P energy: -37.565
tors. eta vs tors. theta energy: -84.835
Dist. restrs. and SS energy: 4.793 (S_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: 98
Temperature: 1.150000
Total energy: -1121.674808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.674808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.092150 (E_RNA)
where:
Base-Base interactions energy: -817.165
where: short stacking energy: -329.004
Base-Backbone interact. energy: 2.305
local terms energy: -315.232301
where:
bonds (distance) C4'-P energy: -51.557
bonds (distance) P-C4' energy: -70.292
flat angles C4'-P-C4' energy: -63.563
flat angles P-C4'-P energy: -45.390
tors. eta vs tors. theta energy: -84.432
Dist. restrs. and SS energy: 8.417 (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: 10
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1169.915571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.915571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.844241 (E_RNA)
where:
Base-Base interactions energy: -834.725
where: short stacking energy: -325.682
Base-Backbone interact. energy: -1.101
local terms energy: -337.018932
where:
bonds (distance) C4'-P energy: -71.629
bonds (distance) P-C4' energy: -68.183
flat angles C4'-P-C4' energy: -67.694
flat angles P-C4'-P energy: -46.936
tors. eta vs tors. theta energy: -82.577
Dist. restrs. and SS energy: 2.929 (S_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: 98
Temperature: 1.250000
Total energy: -1013.165981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.165981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.654792 (E_RNA)
where:
Base-Base interactions energy: -728.261
where: short stacking energy: -272.281
Base-Backbone interact. energy: -1.558
local terms energy: -290.835392
where:
bonds (distance) C4'-P energy: -64.256
bonds (distance) P-C4' energy: -60.699
flat angles C4'-P-C4' energy: -62.958
flat angles P-C4'-P energy: -37.557
tors. eta vs tors. theta energy: -65.365
Dist. restrs. and SS energy: 7.489 (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: 98
Temperature: 1.300000
Total energy: -996.079408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.079408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.285076 (E_RNA)
where:
Base-Base interactions energy: -708.380
where: short stacking energy: -277.290
Base-Backbone interact. energy: -2.510
local terms energy: -299.395374
where:
bonds (distance) C4'-P energy: -63.700
bonds (distance) P-C4' energy: -57.179
flat angles C4'-P-C4' energy: -68.710
flat angles P-C4'-P energy: -35.194
tors. eta vs tors. theta energy: -74.612
Dist. restrs. and SS energy: 14.206 (S_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: -977.153639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.153639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.270096 (E_RNA)
where:
Base-Base interactions energy: -702.779
where: short stacking energy: -261.780
Base-Backbone interact. energy: -2.475
local terms energy: -286.016135
where:
bonds (distance) C4'-P energy: -48.701
bonds (distance) P-C4' energy: -63.761
flat angles C4'-P-C4' energy: -77.641
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -71.818
Dist. restrs. and SS energy: 14.116 (S_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: 99
Temperature: 0.900000
Total energy: -1331.409078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.409078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.114374 (E_RNA)
where:
Base-Base interactions energy: -965.959
where: short stacking energy: -377.397
Base-Backbone interact. energy: 2.817
local terms energy: -375.971912
where:
bonds (distance) C4'-P energy: -68.114
bonds (distance) P-C4' energy: -71.520
flat angles C4'-P-C4' energy: -85.524
flat angles P-C4'-P energy: -56.148
tors. eta vs tors. theta energy: -94.666
Dist. restrs. and SS energy: 7.705 (S_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: 99
Temperature: 0.950000
Total energy: -1261.244079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.244079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.639458 (E_RNA)
where:
Base-Base interactions energy: -914.724
where: short stacking energy: -365.470
Base-Backbone interact. energy: -0.796
local terms energy: -351.118984
where:
bonds (distance) C4'-P energy: -70.356
bonds (distance) P-C4' energy: -70.958
flat angles C4'-P-C4' energy: -73.399
flat angles P-C4'-P energy: -48.310
tors. eta vs tors. theta energy: -88.096
Dist. restrs. and SS energy: 5.395 (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: 99
Temperature: 1.000000
Total energy: -1243.134390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.134390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.506050 (E_RNA)
where:
Base-Base interactions energy: -887.921
where: short stacking energy: -343.130
Base-Backbone interact. energy: 0.034
local terms energy: -362.618738
where:
bonds (distance) C4'-P energy: -68.378
bonds (distance) P-C4' energy: -76.379
flat angles C4'-P-C4' energy: -78.894
flat angles P-C4'-P energy: -47.507
tors. eta vs tors. theta energy: -91.460
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: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1197.154904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.154904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.585424 (E_RNA)
where:
Base-Base interactions energy: -858.112
where: short stacking energy: -348.894
Base-Backbone interact. energy: -0.394
local terms energy: -341.079329
where:
bonds (distance) C4'-P energy: -69.719
bonds (distance) P-C4' energy: -55.904
flat angles C4'-P-C4' energy: -81.262
flat angles P-C4'-P energy: -48.187
tors. eta vs tors. theta energy: -86.008
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: 1
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1137.959187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.959187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.343266 (E_RNA)
where:
Base-Base interactions energy: -819.744
where: short stacking energy: -303.684
Base-Backbone interact. energy: 0.294
local terms energy: -321.892715
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -70.988
flat angles C4'-P-C4' energy: -65.703
flat angles P-C4'-P energy: -44.143
tors. eta vs tors. theta energy: -80.305
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: 6, replica: 10
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1183.691780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.691780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.304757 (E_RNA)
where:
Base-Base interactions energy: -841.052
where: short stacking energy: -314.241
Base-Backbone interact. energy: -1.997
local terms energy: -344.255540
where:
bonds (distance) C4'-P energy: -56.572
bonds (distance) P-C4' energy: -58.264
flat angles C4'-P-C4' energy: -82.031
flat angles P-C4'-P energy: -56.001
tors. eta vs tors. theta energy: -91.388
Dist. restrs. and SS energy: 3.613 (S_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: 99
Temperature: 1.200000
Total energy: -1109.594581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.594581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.605578 (E_RNA)
where:
Base-Base interactions energy: -821.330
where: short stacking energy: -324.185
Base-Backbone interact. energy: 0.685
local terms energy: -296.960300
where:
bonds (distance) C4'-P energy: -54.972
bonds (distance) P-C4' energy: -58.293
flat angles C4'-P-C4' energy: -59.246
flat angles P-C4'-P energy: -44.717
tors. eta vs tors. theta energy: -79.732
Dist. restrs. and SS energy: 8.011 (S_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: 99
Temperature: 1.250000
Total energy: -985.952653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.359784 (E_RNA)
where:
Base-Base interactions energy: -723.372
where: short stacking energy: -287.302
Base-Backbone interact. energy: -0.778
local terms energy: -280.209389
where:
bonds (distance) C4'-P energy: -61.312
bonds (distance) P-C4' energy: -59.645
flat angles C4'-P-C4' energy: -62.011
flat angles P-C4'-P energy: -29.829
tors. eta vs tors. theta energy: -67.413
Dist. restrs. and SS energy: 18.407 (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: 4
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -1024.425744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.425744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.596975 (E_RNA)
where:
Base-Base interactions energy: -766.633
where: short stacking energy: -300.406
Base-Backbone interact. energy: -0.108
local terms energy: -269.856731
where:
bonds (distance) C4'-P energy: -43.027
bonds (distance) P-C4' energy: -60.854
flat angles C4'-P-C4' energy: -57.641
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -73.236
Dist. restrs. and SS energy: 12.171 (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: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -911.141287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.141287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.197292 (E_RNA)
where:
Base-Base interactions energy: -654.827
where: short stacking energy: -264.612
Base-Backbone interact. energy: 7.321
local terms energy: -277.691323
where:
bonds (distance) C4'-P energy: -54.363
bonds (distance) P-C4' energy: -59.495
flat angles C4'-P-C4' energy: -59.452
flat angles P-C4'-P energy: -35.212
tors. eta vs tors. theta energy: -69.169
Dist. restrs. and SS energy: 14.056 (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: 9
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1338.600794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.600794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.388543 (E_RNA)
where:
Base-Base interactions energy: -960.596
where: short stacking energy: -377.535
Base-Backbone interact. energy: -2.409
local terms energy: -383.383286
where:
bonds (distance) C4'-P energy: -71.551
bonds (distance) P-C4' energy: -73.428
flat angles C4'-P-C4' energy: -82.638
flat angles P-C4'-P energy: -52.659
tors. eta vs tors. theta energy: -103.107
Dist. restrs. and SS energy: 7.788 (S_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: 100
Temperature: 0.950000
Total energy: -1311.865330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.865330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.888268 (E_RNA)
where:
Base-Base interactions energy: -965.601
where: short stacking energy: -381.916
Base-Backbone interact. energy: -1.374
local terms energy: -349.913010
where:
bonds (distance) C4'-P energy: -62.671
bonds (distance) P-C4' energy: -69.710
flat angles C4'-P-C4' energy: -78.306
flat angles P-C4'-P energy: -43.152
tors. eta vs tors. theta energy: -96.075
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: 3, replica: 5
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1211.529251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.529251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.676408 (E_RNA)
where:
Base-Base interactions energy: -866.116
where: short stacking energy: -343.303
Base-Backbone interact. energy: -0.549
local terms energy: -351.011956
where:
bonds (distance) C4'-P energy: -72.989
bonds (distance) P-C4' energy: -73.946
flat angles C4'-P-C4' energy: -77.877
flat angles P-C4'-P energy: -42.804
tors. eta vs tors. theta energy: -83.397
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: 4, replica: 7
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1242.718646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.718646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.876157 (E_RNA)
where:
Base-Base interactions energy: -892.324
where: short stacking energy: -352.427
Base-Backbone interact. energy: -0.532
local terms energy: -358.020200
where:
bonds (distance) C4'-P energy: -67.255
bonds (distance) P-C4' energy: -67.821
flat angles C4'-P-C4' energy: -74.868
flat angles P-C4'-P energy: -44.348
tors. eta vs tors. theta energy: -103.728
Dist. restrs. and SS energy: 8.158 (S_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: 100
Temperature: 1.100000
Total energy: -1194.710350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.710350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.318665 (E_RNA)
where:
Base-Base interactions energy: -872.676
where: short stacking energy: -337.244
Base-Backbone interact. energy: -0.871
local terms energy: -322.771813
where:
bonds (distance) C4'-P energy: -49.733
bonds (distance) P-C4' energy: -61.572
flat angles C4'-P-C4' energy: -75.180
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -97.526
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: 6, replica: 1
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1132.216228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.216228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.010021 (E_RNA)
where:
Base-Base interactions energy: -812.090
where: short stacking energy: -310.748
Base-Backbone interact. energy: -1.280
local terms energy: -321.640408
where:
bonds (distance) C4'-P energy: -54.174
bonds (distance) P-C4' energy: -63.745
flat angles C4'-P-C4' energy: -77.611
flat angles P-C4'-P energy: -41.718
tors. eta vs tors. theta energy: -84.393
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: 7, replica: 8
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1119.316770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.316770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.575043 (E_RNA)
where:
Base-Base interactions energy: -806.000
where: short stacking energy: -313.487
Base-Backbone interact. energy: -1.024
local terms energy: -326.550474
where:
bonds (distance) C4'-P energy: -49.745
bonds (distance) P-C4' energy: -61.175
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -57.350
tors. eta vs tors. theta energy: -85.392
Dist. restrs. and SS energy: 14.258 (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: 100
Temperature: 1.250000
Total energy: -999.847985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.847985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.484866 (E_RNA)
where:
Base-Base interactions energy: -724.028
where: short stacking energy: -287.096
Base-Backbone interact. energy: 0.687
local terms energy: -293.144101
where:
bonds (distance) C4'-P energy: -55.150
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -67.592
flat angles P-C4'-P energy: -37.768
tors. eta vs tors. theta energy: -74.082
Dist. restrs. and SS energy: 16.637 (S_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: 100
Temperature: 1.300000
Total energy: -986.644452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.644452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.696295 (E_RNA)
where:
Base-Base interactions energy: -712.448
where: short stacking energy: -257.804
Base-Backbone interact. energy: 3.843
local terms energy: -290.091303
where:
bonds (distance) C4'-P energy: -63.981
bonds (distance) P-C4' energy: -55.371
flat angles C4'-P-C4' energy: -56.536
flat angles P-C4'-P energy: -46.640
tors. eta vs tors. theta energy: -67.564
Dist. restrs. and SS energy: 12.052 (S_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: -908.920474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.122090 (E_RNA)
where:
Base-Base interactions energy: -650.436
where: short stacking energy: -271.582
Base-Backbone interact. energy: -1.561
local terms energy: -280.124692
where:
bonds (distance) C4'-P energy: -48.088
bonds (distance) P-C4' energy: -64.831
flat angles C4'-P-C4' energy: -58.134
flat angles P-C4'-P energy: -38.131
tors. eta vs tors. theta energy: -70.941
Dist. restrs. and SS energy: 23.202 (S_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: 101
Temperature: 0.900000
Total energy: -1326.893947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.201129 (E_RNA)
where:
Base-Base interactions energy: -949.698
where: short stacking energy: -366.238
Base-Backbone interact. energy: -0.962
local terms energy: -380.541026
where:
bonds (distance) C4'-P energy: -69.552
bonds (distance) P-C4' energy: -64.316
flat angles C4'-P-C4' energy: -86.864
flat angles P-C4'-P energy: -64.733
tors. eta vs tors. theta energy: -95.076
Dist. restrs. and SS energy: 4.307 (S_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: -1241.137829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.137829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.865467 (E_RNA)
where:
Base-Base interactions energy: -881.895
where: short stacking energy: -347.029
Base-Backbone interact. energy: 0.008
local terms energy: -361.978645
where:
bonds (distance) C4'-P energy: -67.441
bonds (distance) P-C4' energy: -73.934
flat angles C4'-P-C4' energy: -74.185
flat angles P-C4'-P energy: -44.779
tors. eta vs tors. theta energy: -101.640
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: 3, replica: 6
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1264.363624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.363624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.945874 (E_RNA)
where:
Base-Base interactions energy: -893.866
where: short stacking energy: -349.261
Base-Backbone interact. energy: -1.503
local terms energy: -373.577145
where:
bonds (distance) C4'-P energy: -72.155
bonds (distance) P-C4' energy: -78.063
flat angles C4'-P-C4' energy: -77.856
flat angles P-C4'-P energy: -52.866
tors. eta vs tors. theta energy: -92.637
Dist. restrs. and SS energy: 4.582 (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: 7
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1224.723451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.723451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.156678 (E_RNA)
where:
Base-Base interactions energy: -871.943
where: short stacking energy: -352.231
Base-Backbone interact. energy: -0.921
local terms energy: -357.293477
where:
bonds (distance) C4'-P energy: -65.901
bonds (distance) P-C4' energy: -56.691
flat angles C4'-P-C4' energy: -82.931
flat angles P-C4'-P energy: -54.028
tors. eta vs tors. theta energy: -97.742
Dist. restrs. and SS energy: 5.433 (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: 101
Temperature: 1.100000
Total energy: -1213.796488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.796488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.826821 (E_RNA)
where:
Base-Base interactions energy: -867.090
where: short stacking energy: -340.674
Base-Backbone interact. energy: -0.175
local terms energy: -350.561887
where:
bonds (distance) C4'-P energy: -60.149
bonds (distance) P-C4' energy: -72.875
flat angles C4'-P-C4' energy: -77.710
flat angles P-C4'-P energy: -51.533
tors. eta vs tors. theta energy: -88.295
Dist. restrs. and SS energy: 4.030 (S_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: 101
Temperature: 1.150000
Total energy: -1135.345759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.345759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.385817 (E_RNA)
where:
Base-Base interactions energy: -812.558
where: short stacking energy: -310.827
Base-Backbone interact. energy: -0.500
local terms energy: -328.327959
where:
bonds (distance) C4'-P energy: -45.524
bonds (distance) P-C4' energy: -70.496
flat angles C4'-P-C4' energy: -73.731
flat angles P-C4'-P energy: -54.526
tors. eta vs tors. theta energy: -84.052
Dist. restrs. and SS energy: 6.040 (S_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: 101
Temperature: 1.200000
Total energy: -1089.885232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.885232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.951649 (E_RNA)
where:
Base-Base interactions energy: -777.313
where: short stacking energy: -293.015
Base-Backbone interact. energy: -0.333
local terms energy: -321.305231
where:
bonds (distance) C4'-P energy: -60.522
bonds (distance) P-C4' energy: -66.922
flat angles C4'-P-C4' energy: -73.703
flat angles P-C4'-P energy: -45.764
tors. eta vs tors. theta energy: -74.393
Dist. restrs. and SS energy: 9.066 (S_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: 101
Temperature: 1.250000
Total energy: -1011.748877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.748877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.051204 (E_RNA)
where:
Base-Base interactions energy: -741.548
where: short stacking energy: -278.645
Base-Backbone interact. energy: 0.880
local terms energy: -282.383591
where:
bonds (distance) C4'-P energy: -55.918
bonds (distance) P-C4' energy: -60.956
flat angles C4'-P-C4' energy: -68.420
flat angles P-C4'-P energy: -33.822
tors. eta vs tors. theta energy: -63.268
Dist. restrs. and SS energy: 11.302 (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: 4
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -990.927487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.927487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.857580 (E_RNA)
where:
Base-Base interactions energy: -731.633
where: short stacking energy: -285.981
Base-Backbone interact. energy: 5.643
local terms energy: -282.867158
where:
bonds (distance) C4'-P energy: -52.887
bonds (distance) P-C4' energy: -57.320
flat angles C4'-P-C4' energy: -70.598
flat angles P-C4'-P energy: -33.095
tors. eta vs tors. theta energy: -68.968
Dist. restrs. and SS energy: 17.930 (S_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: -909.296993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.296993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.756262 (E_RNA)
where:
Base-Base interactions energy: -667.086
where: short stacking energy: -250.679
Base-Backbone interact. energy: 2.773
local terms energy: -267.442836
where:
bonds (distance) C4'-P energy: -45.992
bonds (distance) P-C4' energy: -67.173
flat angles C4'-P-C4' energy: -54.652
flat angles P-C4'-P energy: -38.826
tors. eta vs tors. theta energy: -60.799
Dist. restrs. and SS energy: 22.459 (S_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: 102
Temperature: 0.900000
Total energy: -1322.196498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.779883 (E_RNA)
where:
Base-Base interactions energy: -944.795
where: short stacking energy: -364.018
Base-Backbone interact. energy: -3.196
local terms energy: -377.789369
where:
bonds (distance) C4'-P energy: -77.793
bonds (distance) P-C4' energy: -72.605
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -55.661
tors. eta vs tors. theta energy: -95.570
Dist. restrs. and SS energy: 3.583 (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: 5
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1252.498347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.498347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.892550 (E_RNA)
where:
Base-Base interactions energy: -883.827
where: short stacking energy: -366.601
Base-Backbone interact. energy: 0.266
local terms energy: -371.331823
where:
bonds (distance) C4'-P energy: -73.015
bonds (distance) P-C4' energy: -66.084
flat angles C4'-P-C4' energy: -81.042
flat angles P-C4'-P energy: -53.597
tors. eta vs tors. theta energy: -97.595
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: 3, replica: 7
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1274.524581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.465584 (E_RNA)
where:
Base-Base interactions energy: -896.429
where: short stacking energy: -354.630
Base-Backbone interact. energy: -2.473
local terms energy: -383.562994
where:
bonds (distance) C4'-P energy: -75.124
bonds (distance) P-C4' energy: -75.910
flat angles C4'-P-C4' energy: -82.962
flat angles P-C4'-P energy: -52.113
tors. eta vs tors. theta energy: -97.454
Dist. restrs. and SS energy: 7.941 (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: 6
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1228.992040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.992040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.418599 (E_RNA)
where:
Base-Base interactions energy: -900.152
where: short stacking energy: -355.497
Base-Backbone interact. energy: -1.230
local terms energy: -333.036616
where:
bonds (distance) C4'-P energy: -51.360
bonds (distance) P-C4' energy: -67.313
flat angles C4'-P-C4' energy: -73.093
flat angles P-C4'-P energy: -52.830
tors. eta vs tors. theta energy: -88.441
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: 5, replica: 10
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1210.451840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.451840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.091547 (E_RNA)
where:
Base-Base interactions energy: -871.761
where: short stacking energy: -324.238
Base-Backbone interact. energy: 0.397
local terms energy: -341.727180
where:
bonds (distance) C4'-P energy: -67.167
bonds (distance) P-C4' energy: -65.766
flat angles C4'-P-C4' energy: -71.158
flat angles P-C4'-P energy: -45.409
tors. eta vs tors. theta energy: -92.228
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: 6, replica: 1
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1145.976502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.976502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.233338 (E_RNA)
where:
Base-Base interactions energy: -825.992
where: short stacking energy: -326.199
Base-Backbone interact. energy: 0.167
local terms energy: -329.408045
where:
bonds (distance) C4'-P energy: -67.309
bonds (distance) P-C4' energy: -75.994
flat angles C4'-P-C4' energy: -72.766
flat angles P-C4'-P energy: -27.840
tors. eta vs tors. theta energy: -85.500
Dist. restrs. and SS energy: 9.257 (S_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: 102
Temperature: 1.200000
Total energy: -1068.480491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.480491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.060707 (E_RNA)
where:
Base-Base interactions energy: -777.250
where: short stacking energy: -302.480
Base-Backbone interact. energy: 1.030
local terms energy: -301.840778
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -67.229
flat angles C4'-P-C4' energy: -67.854
flat angles P-C4'-P energy: -35.010
tors. eta vs tors. theta energy: -72.123
Dist. restrs. and SS energy: 9.580 (S_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: -971.339199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.339199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.877831 (E_RNA)
where:
Base-Base interactions energy: -722.633
where: short stacking energy: -285.868
Base-Backbone interact. energy: 2.288
local terms energy: -264.532891
where:
bonds (distance) C4'-P energy: -45.983
bonds (distance) P-C4' energy: -51.402
flat angles C4'-P-C4' energy: -59.172
flat angles P-C4'-P energy: -40.807
tors. eta vs tors. theta energy: -67.170
Dist. restrs. and SS energy: 13.539 (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: 102
Temperature: 1.300000
Total energy: -981.057623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.057623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.877286 (E_RNA)
where:
Base-Base interactions energy: -728.780
where: short stacking energy: -269.975
Base-Backbone interact. energy: 1.817
local terms energy: -269.914850
where:
bonds (distance) C4'-P energy: -41.505
bonds (distance) P-C4' energy: -55.050
flat angles C4'-P-C4' energy: -58.939
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -75.618
Dist. restrs. and SS energy: 15.820 (S_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: -867.972094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.972094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.397994 (E_RNA)
where:
Base-Base interactions energy: -656.411
where: short stacking energy: -254.077
Base-Backbone interact. energy: -0.257
local terms energy: -238.730367
where:
bonds (distance) C4'-P energy: -50.723
bonds (distance) P-C4' energy: -40.471
flat angles C4'-P-C4' energy: -66.053
flat angles P-C4'-P energy: -34.795
tors. eta vs tors. theta energy: -46.689
Dist. restrs. and SS energy: 27.426 (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: 9
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1327.843507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.843507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.788426 (E_RNA)
where:
Base-Base interactions energy: -952.108
where: short stacking energy: -382.528
Base-Backbone interact. energy: -0.908
local terms energy: -378.772689
where:
bonds (distance) C4'-P energy: -77.658
bonds (distance) P-C4' energy: -74.688
flat angles C4'-P-C4' energy: -84.355
flat angles P-C4'-P energy: -40.698
tors. eta vs tors. theta energy: -101.374
Dist. restrs. and SS energy: 3.945 (S_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: 103
Temperature: 0.950000
Total energy: -1301.878517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.878517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.439931 (E_RNA)
where:
Base-Base interactions energy: -929.263
where: short stacking energy: -385.198
Base-Backbone interact. energy: -2.274
local terms energy: -374.902967
where:
bonds (distance) C4'-P energy: -66.158
bonds (distance) P-C4' energy: -70.669
flat angles C4'-P-C4' energy: -77.312
flat angles P-C4'-P energy: -53.888
tors. eta vs tors. theta energy: -106.876
Dist. restrs. and SS energy: 4.561 (S_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: -1247.484669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.484669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.949811 (E_RNA)
where:
Base-Base interactions energy: -878.034
where: short stacking energy: -364.346
Base-Backbone interact. energy: -0.158
local terms energy: -370.758062
where:
bonds (distance) C4'-P energy: -75.342
bonds (distance) P-C4' energy: -73.020
flat angles C4'-P-C4' energy: -67.464
flat angles P-C4'-P energy: -51.924
tors. eta vs tors. theta energy: -103.008
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: 10
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1246.824342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.824342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.968420 (E_RNA)
where:
Base-Base interactions energy: -906.184
where: short stacking energy: -351.555
Base-Backbone interact. energy: -2.616
local terms energy: -340.168230
where:
bonds (distance) C4'-P energy: -67.043
bonds (distance) P-C4' energy: -61.470
flat angles C4'-P-C4' energy: -70.374
flat angles P-C4'-P energy: -41.443
tors. eta vs tors. theta energy: -99.838
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: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1220.266116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.266116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.747068 (E_RNA)
where:
Base-Base interactions energy: -887.347
where: short stacking energy: -351.711
Base-Backbone interact. energy: -0.715
local terms energy: -345.684940
where:
bonds (distance) C4'-P energy: -61.730
bonds (distance) P-C4' energy: -64.475
flat angles C4'-P-C4' energy: -68.086
flat angles P-C4'-P energy: -45.140
tors. eta vs tors. theta energy: -106.254
Dist. restrs. and SS energy: 13.481 (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: 1
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1120.914301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.914301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.776703 (E_RNA)
where:
Base-Base interactions energy: -821.468
where: short stacking energy: -312.654
Base-Backbone interact. energy: -1.934
local terms energy: -302.375452
where:
bonds (distance) C4'-P energy: -64.480
bonds (distance) P-C4' energy: -51.408
flat angles C4'-P-C4' energy: -75.413
flat angles P-C4'-P energy: -36.081
tors. eta vs tors. theta energy: -74.993
Dist. restrs. and SS energy: 4.862 (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: 8
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -1075.556187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.556187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.201010 (E_RNA)
where:
Base-Base interactions energy: -758.823
where: short stacking energy: -293.527
Base-Backbone interact. energy: 0.902
local terms energy: -327.280051
where:
bonds (distance) C4'-P energy: -60.343
bonds (distance) P-C4' energy: -61.342
flat angles C4'-P-C4' energy: -74.922
flat angles P-C4'-P energy: -47.656
tors. eta vs tors. theta energy: -83.016
Dist. restrs. and SS energy: 9.645 (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: 2
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -1011.378479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.552812 (E_RNA)
where:
Base-Base interactions energy: -731.439
where: short stacking energy: -289.454
Base-Backbone interact. energy: 5.737
local terms energy: -296.850778
where:
bonds (distance) C4'-P energy: -59.697
bonds (distance) P-C4' energy: -55.203
flat angles C4'-P-C4' energy: -65.592
flat angles P-C4'-P energy: -38.581
tors. eta vs tors. theta energy: -77.778
Dist. restrs. and SS energy: 11.174 (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: 103
Temperature: 1.300000
Total energy: -951.339290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.339290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.261130 (E_RNA)
where:
Base-Base interactions energy: -673.433
where: short stacking energy: -255.283
Base-Backbone interact. energy: 1.335
local terms energy: -299.163501
where:
bonds (distance) C4'-P energy: -66.904
bonds (distance) P-C4' energy: -54.070
flat angles C4'-P-C4' energy: -56.190
flat angles P-C4'-P energy: -47.299
tors. eta vs tors. theta energy: -74.700
Dist. restrs. and SS energy: 19.922 (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: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -855.039801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.039801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.476823 (E_RNA)
where:
Base-Base interactions energy: -586.364
where: short stacking energy: -218.303
Base-Backbone interact. energy: -1.712
local terms energy: -289.401013
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -73.023
flat angles C4'-P-C4' energy: -69.587
flat angles P-C4'-P energy: -42.810
tors. eta vs tors. theta energy: -48.413
Dist. restrs. and SS energy: 22.437 (S_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: 104
Temperature: 0.900000
Total energy: -1308.531676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.531676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.787232 (E_RNA)
where:
Base-Base interactions energy: -919.222
where: short stacking energy: -377.804
Base-Backbone interact. energy: -1.745
local terms energy: -393.820715
where:
bonds (distance) C4'-P energy: -74.757
bonds (distance) P-C4' energy: -72.551
flat angles C4'-P-C4' energy: -84.690
flat angles P-C4'-P energy: -52.866
tors. eta vs tors. theta energy: -108.957
Dist. restrs. and SS energy: 6.256 (S_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: 104
Temperature: 0.950000
Total energy: -1290.939900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.939900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.526600 (E_RNA)
where:
Base-Base interactions energy: -929.274
where: short stacking energy: -371.214
Base-Backbone interact. energy: -2.276
local terms energy: -366.976559
where:
bonds (distance) C4'-P energy: -69.840
bonds (distance) P-C4' energy: -69.227
flat angles C4'-P-C4' energy: -72.814
flat angles P-C4'-P energy: -60.812
tors. eta vs tors. theta energy: -94.284
Dist. restrs. and SS energy: 7.587 (S_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: 104
Temperature: 1.000000
Total energy: -1254.967934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.967934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.043021 (E_RNA)
where:
Base-Base interactions energy: -884.467
where: short stacking energy: -352.284
Base-Backbone interact. energy: -2.074
local terms energy: -372.502086
where:
bonds (distance) C4'-P energy: -66.425
bonds (distance) P-C4' energy: -71.723
flat angles C4'-P-C4' energy: -82.103
flat angles P-C4'-P energy: -55.565
tors. eta vs tors. theta energy: -96.687
Dist. restrs. and SS energy: 4.075 (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: 5
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1215.495031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.495031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.655314 (E_RNA)
where:
Base-Base interactions energy: -878.467
where: short stacking energy: -366.151
Base-Backbone interact. energy: -1.084
local terms energy: -341.104139
where:
bonds (distance) C4'-P energy: -57.276
bonds (distance) P-C4' energy: -68.367
flat angles C4'-P-C4' energy: -67.039
flat angles P-C4'-P energy: -51.909
tors. eta vs tors. theta energy: -96.513
Dist. restrs. and SS energy: 5.160 (S_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: 104
Temperature: 1.100000
Total energy: -1218.127848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.127848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.113521 (E_RNA)
where:
Base-Base interactions energy: -889.494
where: short stacking energy: -338.570
Base-Backbone interact. energy: -1.444
local terms energy: -333.175162
where:
bonds (distance) C4'-P energy: -64.062
bonds (distance) P-C4' energy: -66.975
flat angles C4'-P-C4' energy: -72.491
flat angles P-C4'-P energy: -46.582
tors. eta vs tors. theta energy: -83.066
Dist. restrs. and SS energy: 5.986 (S_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: 104
Temperature: 1.150000
Total energy: -1101.957452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.957452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.858677 (E_RNA)
where:
Base-Base interactions energy: -781.088
where: short stacking energy: -307.592
Base-Backbone interact. energy: 1.797
local terms energy: -333.568220
where:
bonds (distance) C4'-P energy: -64.692
bonds (distance) P-C4' energy: -67.826
flat angles C4'-P-C4' energy: -75.757
flat angles P-C4'-P energy: -52.523
tors. eta vs tors. theta energy: -72.770
Dist. restrs. and SS energy: 10.901 (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: 104
Temperature: 1.200000
Total energy: -1050.973124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.973124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.259002 (E_RNA)
where:
Base-Base interactions energy: -788.073
where: short stacking energy: -290.111
Base-Backbone interact. energy: 0.611
local terms energy: -273.796794
where:
bonds (distance) C4'-P energy: -60.937
bonds (distance) P-C4' energy: -55.100
flat angles C4'-P-C4' energy: -54.500
flat angles P-C4'-P energy: -35.697
tors. eta vs tors. theta energy: -67.563
Dist. restrs. and SS energy: 10.286 (S_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: 104
Temperature: 1.250000
Total energy: -1069.940403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.940403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.183998 (E_RNA)
where:
Base-Base interactions energy: -755.092
where: short stacking energy: -295.897
Base-Backbone interact. energy: 3.274
local terms energy: -324.366309
where:
bonds (distance) C4'-P energy: -57.231
bonds (distance) P-C4' energy: -73.951
flat angles C4'-P-C4' energy: -65.902
flat angles P-C4'-P energy: -51.299
tors. eta vs tors. theta energy: -75.984
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: 9, replica: 4
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -998.708549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.708549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.442722 (E_RNA)
where:
Base-Base interactions energy: -704.633
where: short stacking energy: -272.477
Base-Backbone interact. energy: -3.024
local terms energy: -305.786616
where:
bonds (distance) C4'-P energy: -63.721
bonds (distance) P-C4' energy: -71.061
flat angles C4'-P-C4' energy: -64.602
flat angles P-C4'-P energy: -35.348
tors. eta vs tors. theta energy: -71.054
Dist. restrs. and SS energy: 14.734 (S_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: -861.245736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.245736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.916883 (E_RNA)
where:
Base-Base interactions energy: -653.540
where: short stacking energy: -244.930
Base-Backbone interact. energy: -1.308
local terms energy: -226.068644
where:
bonds (distance) C4'-P energy: -43.814
bonds (distance) P-C4' energy: -45.452
flat angles C4'-P-C4' energy: -45.603
flat angles P-C4'-P energy: -35.690
tors. eta vs tors. theta energy: -55.509
Dist. restrs. and SS energy: 19.671 (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: 7
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1334.342399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.342399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.749705 (E_RNA)
where:
Base-Base interactions energy: -949.595
where: short stacking energy: -398.251
Base-Backbone interact. energy: -0.650
local terms energy: -389.504023
where:
bonds (distance) C4'-P energy: -64.962
bonds (distance) P-C4' energy: -79.478
flat angles C4'-P-C4' energy: -80.737
flat angles P-C4'-P energy: -52.003
tors. eta vs tors. theta energy: -112.325
Dist. restrs. and SS energy: 5.407 (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: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1318.354470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.354470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.692707 (E_RNA)
where:
Base-Base interactions energy: -954.295
where: short stacking energy: -372.762
Base-Backbone interact. energy: 0.847
local terms energy: -367.245110
where:
bonds (distance) C4'-P energy: -63.399
bonds (distance) P-C4' energy: -59.968
flat angles C4'-P-C4' energy: -81.657
flat angles P-C4'-P energy: -62.312
tors. eta vs tors. theta energy: -99.909
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: 9
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1300.987184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.987184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.392602 (E_RNA)
where:
Base-Base interactions energy: -934.481
where: short stacking energy: -363.096
Base-Backbone interact. energy: -1.348
local terms energy: -372.563848
where:
bonds (distance) C4'-P energy: -70.462
bonds (distance) P-C4' energy: -67.478
flat angles C4'-P-C4' energy: -79.226
flat angles P-C4'-P energy: -62.440
tors. eta vs tors. theta energy: -92.958
Dist. restrs. and SS energy: 7.405 (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: 5
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1209.149130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.149130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.420080 (E_RNA)
where:
Base-Base interactions energy: -881.315
where: short stacking energy: -348.868
Base-Backbone interact. energy: -2.941
local terms energy: -333.164125
where:
bonds (distance) C4'-P energy: -53.250
bonds (distance) P-C4' energy: -66.955
flat angles C4'-P-C4' energy: -75.715
flat angles P-C4'-P energy: -46.818
tors. eta vs tors. theta energy: -90.427
Dist. restrs. and SS energy: 8.271 (S_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: 105
Temperature: 1.100000
Total energy: -1190.916230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.916230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.839603 (E_RNA)
where:
Base-Base interactions energy: -888.024
where: short stacking energy: -350.255
Base-Backbone interact. energy: -1.705
local terms energy: -310.111120
where:
bonds (distance) C4'-P energy: -54.633
bonds (distance) P-C4' energy: -52.865
flat angles C4'-P-C4' energy: -75.679
flat angles P-C4'-P energy: -35.040
tors. eta vs tors. theta energy: -91.893
Dist. restrs. and SS energy: 8.923 (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: 1
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1127.995065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.995065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.686020 (E_RNA)
where:
Base-Base interactions energy: -804.470
where: short stacking energy: -322.680
Base-Backbone interact. energy: -2.678
local terms energy: -329.538043
where:
bonds (distance) C4'-P energy: -64.784
bonds (distance) P-C4' energy: -57.999
flat angles C4'-P-C4' energy: -76.578
flat angles P-C4'-P energy: -44.775
tors. eta vs tors. theta energy: -85.402
Dist. restrs. and SS energy: 8.691 (S_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: 105
Temperature: 1.200000
Total energy: -1053.312457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.215106 (E_RNA)
where:
Base-Base interactions energy: -775.336
where: short stacking energy: -307.474
Base-Backbone interact. energy: 2.607
local terms energy: -286.485723
where:
bonds (distance) C4'-P energy: -45.803
bonds (distance) P-C4' energy: -48.315
flat angles C4'-P-C4' energy: -70.235
flat angles P-C4'-P energy: -50.318
tors. eta vs tors. theta energy: -71.815
Dist. restrs. and SS energy: 5.903 (S_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: 105
Temperature: 1.250000
Total energy: -1043.869730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.869730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.500473 (E_RNA)
where:
Base-Base interactions energy: -728.362
where: short stacking energy: -285.477
Base-Backbone interact. energy: 1.430
local terms energy: -330.568746
where:
bonds (distance) C4'-P energy: -61.051
bonds (distance) P-C4' energy: -71.263
flat angles C4'-P-C4' energy: -79.553
flat angles P-C4'-P energy: -41.716
tors. eta vs tors. theta energy: -76.986
Dist. restrs. and SS energy: 13.631 (S_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: 105
Temperature: 1.300000
Total energy: -1026.422332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.422332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.773451 (E_RNA)
where:
Base-Base interactions energy: -746.567
where: short stacking energy: -285.609
Base-Backbone interact. energy: -1.221
local terms energy: -288.985993
where:
bonds (distance) C4'-P energy: -51.279
bonds (distance) P-C4' energy: -58.517
flat angles C4'-P-C4' energy: -67.567
flat angles P-C4'-P energy: -36.169
tors. eta vs tors. theta energy: -75.454
Dist. restrs. and SS energy: 10.351 (S_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: -914.298584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.298584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.232747 (E_RNA)
where:
Base-Base interactions energy: -654.754
where: short stacking energy: -260.338
Base-Backbone interact. energy: 0.479
local terms energy: -276.958118
where:
bonds (distance) C4'-P energy: -58.753
bonds (distance) P-C4' energy: -64.500
flat angles C4'-P-C4' energy: -62.898
flat angles P-C4'-P energy: -29.367
tors. eta vs tors. theta energy: -61.440
Dist. restrs. and SS energy: 16.934 (S_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: -1320.798387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.798387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.800489 (E_RNA)
where:
Base-Base interactions energy: -957.246
where: short stacking energy: -380.478
Base-Backbone interact. energy: -2.595
local terms energy: -363.960146
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -72.025
flat angles C4'-P-C4' energy: -77.057
flat angles P-C4'-P energy: -57.745
tors. eta vs tors. theta energy: -99.484
Dist. restrs. and SS energy: 3.002 (S_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: 106
Temperature: 0.950000
Total energy: -1306.010333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.010333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.363878 (E_RNA)
where:
Base-Base interactions energy: -927.116
where: short stacking energy: -390.980
Base-Backbone interact. energy: 3.278
local terms energy: -386.525968
where:
bonds (distance) C4'-P energy: -69.803
bonds (distance) P-C4' energy: -76.167
flat angles C4'-P-C4' energy: -83.044
flat angles P-C4'-P energy: -48.477
tors. eta vs tors. theta energy: -109.036
Dist. restrs. and SS energy: 4.354 (S_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: 106
Temperature: 1.000000
Total energy: -1233.230167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.230167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.852964 (E_RNA)
where:
Base-Base interactions energy: -867.845
where: short stacking energy: -348.568
Base-Backbone interact. energy: -1.785
local terms energy: -366.223357
where:
bonds (distance) C4'-P energy: -67.385
bonds (distance) P-C4' energy: -69.563
flat angles C4'-P-C4' energy: -80.261
flat angles P-C4'-P energy: -50.528
tors. eta vs tors. theta energy: -98.486
Dist. restrs. and SS energy: 2.623 (S_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: 106
Temperature: 1.050000
Total energy: -1250.137821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.137821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.079444 (E_RNA)
where:
Base-Base interactions energy: -901.280
where: short stacking energy: -345.353
Base-Backbone interact. energy: 1.712
local terms energy: -357.511147
where:
bonds (distance) C4'-P energy: -60.721
bonds (distance) P-C4' energy: -69.604
flat angles C4'-P-C4' energy: -76.604
flat angles P-C4'-P energy: -56.570
tors. eta vs tors. theta energy: -94.012
Dist. restrs. and SS energy: 6.942 (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: 6
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1180.240200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.240200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.331522 (E_RNA)
where:
Base-Base interactions energy: -856.927
where: short stacking energy: -337.296
Base-Backbone interact. energy: -1.793
local terms energy: -329.611085
where:
bonds (distance) C4'-P energy: -55.988
bonds (distance) P-C4' energy: -61.837
flat angles C4'-P-C4' energy: -76.912
flat angles P-C4'-P energy: -45.515
tors. eta vs tors. theta energy: -89.358
Dist. restrs. and SS energy: 8.091 (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: 1
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1134.768394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.020301 (E_RNA)
where:
Base-Base interactions energy: -814.500
where: short stacking energy: -305.502
Base-Backbone interact. energy: -2.486
local terms energy: -323.034502
where:
bonds (distance) C4'-P energy: -46.825
bonds (distance) P-C4' energy: -59.708
flat angles C4'-P-C4' energy: -78.437
flat angles P-C4'-P energy: -52.073
tors. eta vs tors. theta energy: -85.991
Dist. restrs. and SS energy: 5.252 (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: 2
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -1043.924110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.924110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.347989 (E_RNA)
where:
Base-Base interactions energy: -769.545
where: short stacking energy: -276.680
Base-Backbone interact. energy: 3.878
local terms energy: -286.681254
where:
bonds (distance) C4'-P energy: -65.618
bonds (distance) P-C4' energy: -49.488
flat angles C4'-P-C4' energy: -62.353
flat angles P-C4'-P energy: -39.787
tors. eta vs tors. theta energy: -69.435
Dist. restrs. and SS energy: 8.424 (S_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: 106
Temperature: 1.250000
Total energy: -999.698816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.698816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.278006 (E_RNA)
where:
Base-Base interactions energy: -726.489
where: short stacking energy: -305.411
Base-Backbone interact. energy: -0.157
local terms energy: -285.631840
where:
bonds (distance) C4'-P energy: -55.547
bonds (distance) P-C4' energy: -52.859
flat angles C4'-P-C4' energy: -54.723
flat angles P-C4'-P energy: -39.934
tors. eta vs tors. theta energy: -82.568
Dist. restrs. and SS energy: 12.579 (S_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: 106
Temperature: 1.300000
Total energy: -1064.538985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.538985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.841328 (E_RNA)
where:
Base-Base interactions energy: -772.582
where: short stacking energy: -299.401
Base-Backbone interact. energy: -0.245
local terms energy: -300.014492
where:
bonds (distance) C4'-P energy: -57.818
bonds (distance) P-C4' energy: -69.121
flat angles C4'-P-C4' energy: -74.132
flat angles P-C4'-P energy: -30.085
tors. eta vs tors. theta energy: -68.859
Dist. restrs. and SS energy: 8.302 (S_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: 106
Temperature: 1.350000
Total energy: -894.159095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.159095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.627465 (E_RNA)
where:
Base-Base interactions energy: -644.662
where: short stacking energy: -240.386
Base-Backbone interact. energy: 2.684
local terms energy: -269.649602
where:
bonds (distance) C4'-P energy: -59.890
bonds (distance) P-C4' energy: -53.444
flat angles C4'-P-C4' energy: -59.144
flat angles P-C4'-P energy: -34.134
tors. eta vs tors. theta energy: -63.039
Dist. restrs. and SS energy: 17.468 (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: 10
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1326.890956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.890956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.265985 (E_RNA)
where:
Base-Base interactions energy: -973.186
where: short stacking energy: -376.367
Base-Backbone interact. energy: -2.389
local terms energy: -353.691076
where:
bonds (distance) C4'-P energy: -63.397
bonds (distance) P-C4' energy: -61.269
flat angles C4'-P-C4' energy: -75.698
flat angles P-C4'-P energy: -54.185
tors. eta vs tors. theta energy: -99.142
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: 2, replica: 7
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1286.503626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.503626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.102075 (E_RNA)
where:
Base-Base interactions energy: -929.096
where: short stacking energy: -385.337
Base-Backbone interact. energy: -2.909
local terms energy: -360.096865
where:
bonds (distance) C4'-P energy: -59.995
bonds (distance) P-C4' energy: -63.398
flat angles C4'-P-C4' energy: -79.322
flat angles P-C4'-P energy: -51.280
tors. eta vs tors. theta energy: -106.102
Dist. restrs. and SS energy: 5.598 (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: 107
Temperature: 1.000000
Total energy: -1224.338981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.338981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.342265 (E_RNA)
where:
Base-Base interactions energy: -877.046
where: short stacking energy: -368.998
Base-Backbone interact. energy: -1.038
local terms energy: -352.257931
where:
bonds (distance) C4'-P energy: -63.137
bonds (distance) P-C4' energy: -68.432
flat angles C4'-P-C4' energy: -83.371
flat angles P-C4'-P energy: -42.678
tors. eta vs tors. theta energy: -94.640
Dist. restrs. and SS energy: 6.003 (S_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: 107
Temperature: 1.050000
Total energy: -1243.781576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.043166 (E_RNA)
where:
Base-Base interactions energy: -913.269
where: short stacking energy: -345.564
Base-Backbone interact. energy: 1.350
local terms energy: -336.124331
where:
bonds (distance) C4'-P energy: -68.003
bonds (distance) P-C4' energy: -61.819
flat angles C4'-P-C4' energy: -72.531
flat angles P-C4'-P energy: -48.733
tors. eta vs tors. theta energy: -85.038
Dist. restrs. and SS energy: 4.262 (S_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: 107
Temperature: 1.100000
Total energy: -1209.145987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.145987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.202884 (E_RNA)
where:
Base-Base interactions energy: -864.030
where: short stacking energy: -334.050
Base-Backbone interact. energy: -1.436
local terms energy: -347.736685
where:
bonds (distance) C4'-P energy: -71.090
bonds (distance) P-C4' energy: -61.631
flat angles C4'-P-C4' energy: -81.045
flat angles P-C4'-P energy: -45.060
tors. eta vs tors. theta energy: -88.912
Dist. restrs. and SS energy: 4.057 (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: 107
Temperature: 1.150000
Total energy: -1080.646696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.646696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.854867 (E_RNA)
where:
Base-Base interactions energy: -765.017
where: short stacking energy: -305.549
Base-Backbone interact. energy: 0.399
local terms energy: -324.237457
where:
bonds (distance) C4'-P energy: -62.677
bonds (distance) P-C4' energy: -73.352
flat angles C4'-P-C4' energy: -64.474
flat angles P-C4'-P energy: -46.606
tors. eta vs tors. theta energy: -77.129
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: 7, replica: 1
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -1098.595776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.595776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.370265 (E_RNA)
where:
Base-Base interactions energy: -789.108
where: short stacking energy: -299.300
Base-Backbone interact. energy: -1.067
local terms energy: -313.195872
where:
bonds (distance) C4'-P energy: -55.809
bonds (distance) P-C4' energy: -66.728
flat angles C4'-P-C4' energy: -63.766
flat angles P-C4'-P energy: -49.706
tors. eta vs tors. theta energy: -77.186
Dist. restrs. and SS energy: 4.774 (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: 107
Temperature: 1.250000
Total energy: -1021.127873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.127873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.657591 (E_RNA)
where:
Base-Base interactions energy: -742.601
where: short stacking energy: -293.855
Base-Backbone interact. energy: 1.669
local terms energy: -292.725385
where:
bonds (distance) C4'-P energy: -61.291
bonds (distance) P-C4' energy: -53.199
flat angles C4'-P-C4' energy: -59.607
flat angles P-C4'-P energy: -42.327
tors. eta vs tors. theta energy: -76.300
Dist. restrs. and SS energy: 12.530 (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: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -1045.768654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.768654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.411772 (E_RNA)
where:
Base-Base interactions energy: -766.667
where: short stacking energy: -293.031
Base-Backbone interact. energy: -0.900
local terms energy: -287.845128
where:
bonds (distance) C4'-P energy: -48.213
bonds (distance) P-C4' energy: -57.565
flat angles C4'-P-C4' energy: -63.802
flat angles P-C4'-P energy: -41.464
tors. eta vs tors. theta energy: -76.800
Dist. restrs. and SS energy: 9.643 (S_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: 107
Temperature: 1.350000
Total energy: -903.115063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.115063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.505702 (E_RNA)
where:
Base-Base interactions energy: -665.846
where: short stacking energy: -242.201
Base-Backbone interact. energy: 2.854
local terms energy: -254.513762
where:
bonds (distance) C4'-P energy: -54.010
bonds (distance) P-C4' energy: -44.566
flat angles C4'-P-C4' energy: -74.038
flat angles P-C4'-P energy: -32.700
tors. eta vs tors. theta energy: -49.200
Dist. restrs. and SS energy: 14.391 (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: 10
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1323.976801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.976801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.801708 (E_RNA)
where:
Base-Base interactions energy: -942.168
where: short stacking energy: -388.267
Base-Backbone interact. energy: -0.536
local terms energy: -386.097895
where:
bonds (distance) C4'-P energy: -74.547
bonds (distance) P-C4' energy: -66.855
flat angles C4'-P-C4' energy: -80.263
flat angles P-C4'-P energy: -60.032
tors. eta vs tors. theta energy: -104.402
Dist. restrs. and SS energy: 4.825 (S_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: 108
Temperature: 0.950000
Total energy: -1284.217168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.217168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.519767 (E_RNA)
where:
Base-Base interactions energy: -914.358
where: short stacking energy: -375.104
Base-Backbone interact. energy: -1.840
local terms energy: -374.321594
where:
bonds (distance) C4'-P energy: -74.990
bonds (distance) P-C4' energy: -75.500
flat angles C4'-P-C4' energy: -73.763
flat angles P-C4'-P energy: -48.520
tors. eta vs tors. theta energy: -101.548
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: 3, replica: 9
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1273.599043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.599043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.882987 (E_RNA)
where:
Base-Base interactions energy: -903.877
where: short stacking energy: -339.321
Base-Backbone interact. energy: -0.409
local terms energy: -373.597149
where:
bonds (distance) C4'-P energy: -70.663
bonds (distance) P-C4' energy: -85.580
flat angles C4'-P-C4' energy: -73.302
flat angles P-C4'-P energy: -51.285
tors. eta vs tors. theta energy: -92.767
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: 4, replica: 5
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1201.890213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.890213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.333019 (E_RNA)
where:
Base-Base interactions energy: -861.296
where: short stacking energy: -347.113
Base-Backbone interact. energy: -0.961
local terms energy: -341.076076
where:
bonds (distance) C4'-P energy: -56.359
bonds (distance) P-C4' energy: -68.123
flat angles C4'-P-C4' energy: -74.503
flat angles P-C4'-P energy: -49.989
tors. eta vs tors. theta energy: -92.102
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: 5, replica: 6
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1195.674108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.674108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.967428 (E_RNA)
where:
Base-Base interactions energy: -865.719
where: short stacking energy: -349.486
Base-Backbone interact. energy: -0.857
local terms energy: -333.391134
where:
bonds (distance) C4'-P energy: -63.741
bonds (distance) P-C4' energy: -64.709
flat angles C4'-P-C4' energy: -76.488
flat angles P-C4'-P energy: -37.376
tors. eta vs tors. theta energy: -91.078
Dist. restrs. and SS energy: 4.293 (S_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: 108
Temperature: 1.150000
Total energy: -1096.616237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.616237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.789560 (E_RNA)
where:
Base-Base interactions energy: -786.301
where: short stacking energy: -309.556
Base-Backbone interact. energy: 4.744
local terms energy: -326.231699
where:
bonds (distance) C4'-P energy: -62.413
bonds (distance) P-C4' energy: -58.713
flat angles C4'-P-C4' energy: -76.536
flat angles P-C4'-P energy: -52.150
tors. eta vs tors. theta energy: -76.420
Dist. restrs. and SS energy: 11.173 (S_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: 108
Temperature: 1.200000
Total energy: -1134.823456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.823456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.306380 (E_RNA)
where:
Base-Base interactions energy: -811.873
where: short stacking energy: -304.954
Base-Backbone interact. energy: 0.868
local terms energy: -329.301527
where:
bonds (distance) C4'-P energy: -71.458
bonds (distance) P-C4' energy: -67.119
flat angles C4'-P-C4' energy: -66.867
flat angles P-C4'-P energy: -46.396
tors. eta vs tors. theta energy: -77.461
Dist. restrs. and SS energy: 5.483 (S_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: 108
Temperature: 1.250000
Total energy: -1009.329160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.329160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.489943 (E_RNA)
where:
Base-Base interactions energy: -742.034
where: short stacking energy: -295.010
Base-Backbone interact. energy: -2.033
local terms energy: -272.422915
where:
bonds (distance) C4'-P energy: -44.322
bonds (distance) P-C4' energy: -55.979
flat angles C4'-P-C4' energy: -74.418
flat angles P-C4'-P energy: -31.158
tors. eta vs tors. theta energy: -66.547
Dist. restrs. and SS energy: 7.161 (S_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: 108
Temperature: 1.300000
Total energy: -1022.019381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.019381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.757091 (E_RNA)
where:
Base-Base interactions energy: -748.850
where: short stacking energy: -276.337
Base-Backbone interact. energy: -1.245
local terms energy: -279.662020
where:
bonds (distance) C4'-P energy: -54.973
bonds (distance) P-C4' energy: -60.202
flat angles C4'-P-C4' energy: -61.659
flat angles P-C4'-P energy: -28.326
tors. eta vs tors. theta energy: -74.501
Dist. restrs. and SS energy: 7.738 (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: 108
Temperature: 1.350000
Total energy: -875.256838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.256838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.821254 (E_RNA)
where:
Base-Base interactions energy: -623.195
where: short stacking energy: -236.802
Base-Backbone interact. energy: 4.728
local terms energy: -280.354314
where:
bonds (distance) C4'-P energy: -56.789
bonds (distance) P-C4' energy: -54.764
flat angles C4'-P-C4' energy: -67.217
flat angles P-C4'-P energy: -46.781
tors. eta vs tors. theta energy: -54.803
Dist. restrs. and SS energy: 23.564 (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: 10
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1331.725373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.725373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.852166 (E_RNA)
where:
Base-Base interactions energy: -954.762
where: short stacking energy: -377.913
Base-Backbone interact. energy: -2.062
local terms energy: -378.028697
where:
bonds (distance) C4'-P energy: -71.886
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -81.145
flat angles P-C4'-P energy: -58.219
tors. eta vs tors. theta energy: -103.093
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: 2, replica: 9
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1300.457706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.457706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.641718 (E_RNA)
where:
Base-Base interactions energy: -943.893
where: short stacking energy: -361.295
Base-Backbone interact. energy: -1.096
local terms energy: -361.652716
where:
bonds (distance) C4'-P energy: -55.471
bonds (distance) P-C4' energy: -77.443
flat angles C4'-P-C4' energy: -79.786
flat angles P-C4'-P energy: -57.997
tors. eta vs tors. theta energy: -90.957
Dist. restrs. and SS energy: 6.184 (S_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: 109
Temperature: 1.000000
Total energy: -1284.709900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.709900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.384488 (E_RNA)
where:
Base-Base interactions energy: -916.252
where: short stacking energy: -373.068
Base-Backbone interact. energy: 0.904
local terms energy: -376.036370
where:
bonds (distance) C4'-P energy: -66.190
bonds (distance) P-C4' energy: -72.786
flat angles C4'-P-C4' energy: -80.596
flat angles P-C4'-P energy: -50.477
tors. eta vs tors. theta energy: -105.987
Dist. restrs. and SS energy: 6.675 (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: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1219.020632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.020632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.505890 (E_RNA)
where:
Base-Base interactions energy: -880.123
where: short stacking energy: -347.011
Base-Backbone interact. energy: 2.195
local terms energy: -342.577487
where:
bonds (distance) C4'-P energy: -65.648
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -76.984
flat angles P-C4'-P energy: -46.655
tors. eta vs tors. theta energy: -87.828
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: 5, replica: 6
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1206.719937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.719937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.780036 (E_RNA)
where:
Base-Base interactions energy: -868.222
where: short stacking energy: -341.261
Base-Backbone interact. energy: -1.088
local terms energy: -341.470618
where:
bonds (distance) C4'-P energy: -61.968
bonds (distance) P-C4' energy: -68.796
flat angles C4'-P-C4' energy: -71.922
flat angles P-C4'-P energy: -42.693
tors. eta vs tors. theta energy: -96.093
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: 6, replica: 2
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -1065.667993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.667993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.162485 (E_RNA)
where:
Base-Base interactions energy: -775.960
where: short stacking energy: -299.689
Base-Backbone interact. energy: -0.996
local terms energy: -298.206793
where:
bonds (distance) C4'-P energy: -59.056
bonds (distance) P-C4' energy: -49.697
flat angles C4'-P-C4' energy: -69.362
flat angles P-C4'-P energy: -47.313
tors. eta vs tors. theta energy: -72.778
Dist. restrs. and SS energy: 9.494 (S_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: 109
Temperature: 1.200000
Total energy: -1093.656198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.656198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.990423 (E_RNA)
where:
Base-Base interactions energy: -789.667
where: short stacking energy: -295.024
Base-Backbone interact. energy: -1.986
local terms energy: -312.337934
where:
bonds (distance) C4'-P energy: -66.337
bonds (distance) P-C4' energy: -62.472
flat angles C4'-P-C4' energy: -69.816
flat angles P-C4'-P energy: -47.905
tors. eta vs tors. theta energy: -65.808
Dist. restrs. and SS energy: 10.334 (S_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: 109
Temperature: 1.250000
Total energy: -1102.288311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.288311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.448502 (E_RNA)
where:
Base-Base interactions energy: -779.527
where: short stacking energy: -303.121
Base-Backbone interact. energy: -0.321
local terms energy: -331.600404
where:
bonds (distance) C4'-P energy: -64.655
bonds (distance) P-C4' energy: -70.585
flat angles C4'-P-C4' energy: -74.565
flat angles P-C4'-P energy: -45.869
tors. eta vs tors. theta energy: -75.926
Dist. restrs. and SS energy: 9.160 (S_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: 109
Temperature: 1.300000
Total energy: -1011.044887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.044887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.027242 (E_RNA)
where:
Base-Base interactions energy: -743.195
where: short stacking energy: -292.027
Base-Backbone interact. energy: -0.421
local terms energy: -277.411259
where:
bonds (distance) C4'-P energy: -51.633
bonds (distance) P-C4' energy: -53.952
flat angles C4'-P-C4' energy: -57.806
flat angles P-C4'-P energy: -34.530
tors. eta vs tors. theta energy: -79.489
Dist. restrs. and SS energy: 9.982 (S_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: -847.873853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.873853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.298799 (E_RNA)
where:
Base-Base interactions energy: -617.306
where: short stacking energy: -252.438
Base-Backbone interact. energy: 1.260
local terms energy: -250.252278
where:
bonds (distance) C4'-P energy: -43.801
bonds (distance) P-C4' energy: -53.596
flat angles C4'-P-C4' energy: -50.629
flat angles P-C4'-P energy: -41.634
tors. eta vs tors. theta energy: -60.593
Dist. restrs. and SS energy: 18.425 (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: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1333.270143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.270143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.460691 (E_RNA)
where:
Base-Base interactions energy: -944.804
where: short stacking energy: -364.199
Base-Backbone interact. energy: -4.132
local terms energy: -386.524064
where:
bonds (distance) C4'-P energy: -75.124
bonds (distance) P-C4' energy: -72.707
flat angles C4'-P-C4' energy: -83.551
flat angles P-C4'-P energy: -54.376
tors. eta vs tors. theta energy: -100.766
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: 2, replica: 9
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1295.492242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.492242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.917079 (E_RNA)
where:
Base-Base interactions energy: -926.335
where: short stacking energy: -345.001
Base-Backbone interact. energy: -1.964
local terms energy: -372.618333
where:
bonds (distance) C4'-P energy: -65.326
bonds (distance) P-C4' energy: -72.505
flat angles C4'-P-C4' energy: -88.636
flat angles P-C4'-P energy: -52.946
tors. eta vs tors. theta energy: -93.206
Dist. restrs. and SS energy: 5.425 (S_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: 110
Temperature: 1.000000
Total energy: -1273.339425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.339425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.508836 (E_RNA)
where:
Base-Base interactions energy: -915.061
where: short stacking energy: -365.668
Base-Backbone interact. energy: -1.350
local terms energy: -362.097831
where:
bonds (distance) C4'-P energy: -65.618
bonds (distance) P-C4' energy: -60.533
flat angles C4'-P-C4' energy: -71.467
flat angles P-C4'-P energy: -61.326
tors. eta vs tors. theta energy: -103.154
Dist. restrs. and SS energy: 5.169 (S_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: 110
Temperature: 1.050000
Total energy: -1236.686603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.686603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.387757 (E_RNA)
where:
Base-Base interactions energy: -883.548
where: short stacking energy: -361.173
Base-Backbone interact. energy: -2.000
local terms energy: -355.840645
where:
bonds (distance) C4'-P energy: -67.395
bonds (distance) P-C4' energy: -70.706
flat angles C4'-P-C4' energy: -77.861
flat angles P-C4'-P energy: -51.772
tors. eta vs tors. theta energy: -88.107
Dist. restrs. and SS energy: 4.701 (S_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: 110
Temperature: 1.100000
Total energy: -1220.637222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.609203 (E_RNA)
where:
Base-Base interactions energy: -865.624
where: short stacking energy: -337.071
Base-Backbone interact. energy: -2.282
local terms energy: -358.703283
where:
bonds (distance) C4'-P energy: -63.006
bonds (distance) P-C4' energy: -65.673
flat angles C4'-P-C4' energy: -82.822
flat angles P-C4'-P energy: -49.175
tors. eta vs tors. theta energy: -98.027
Dist. restrs. and SS energy: 5.972 (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: 110
Temperature: 1.150000
Total energy: -1076.163141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.163141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.108650 (E_RNA)
where:
Base-Base interactions energy: -783.602
where: short stacking energy: -305.835
Base-Backbone interact. energy: 2.588
local terms energy: -310.094598
where:
bonds (distance) C4'-P energy: -63.859
bonds (distance) P-C4' energy: -68.794
flat angles C4'-P-C4' energy: -70.752
flat angles P-C4'-P energy: -34.182
tors. eta vs tors. theta energy: -72.507
Dist. restrs. and SS energy: 14.946 (S_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: 110
Temperature: 1.200000
Total energy: -1093.033537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.033537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.882782 (E_RNA)
where:
Base-Base interactions energy: -823.122
where: short stacking energy: -308.259
Base-Backbone interact. energy: 0.942
local terms energy: -276.703359
where:
bonds (distance) C4'-P energy: -55.174
bonds (distance) P-C4' energy: -51.579
flat angles C4'-P-C4' energy: -77.568
flat angles P-C4'-P energy: -23.439
tors. eta vs tors. theta energy: -68.943
Dist. restrs. and SS energy: 5.849 (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: 1
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1086.673131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.673131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.149706 (E_RNA)
where:
Base-Base interactions energy: -791.972
where: short stacking energy: -303.308
Base-Backbone interact. energy: -1.761
local terms energy: -299.416018
where:
bonds (distance) C4'-P energy: -57.462
bonds (distance) P-C4' energy: -51.056
flat angles C4'-P-C4' energy: -79.276
flat angles P-C4'-P energy: -41.961
tors. eta vs tors. theta energy: -69.661
Dist. restrs. and SS energy: 6.477 (S_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: 110
Temperature: 1.300000
Total energy: -970.739870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.739870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.979696 (E_RNA)
where:
Base-Base interactions energy: -709.335
where: short stacking energy: -288.714
Base-Backbone interact. energy: 1.228
local terms energy: -278.873107
where:
bonds (distance) C4'-P energy: -50.140
bonds (distance) P-C4' energy: -63.098
flat angles C4'-P-C4' energy: -61.907
flat angles P-C4'-P energy: -35.372
tors. eta vs tors. theta energy: -68.356
Dist. restrs. and SS energy: 16.240 (S_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: -842.483528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.483528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.590649 (E_RNA)
where:
Base-Base interactions energy: -615.292
where: short stacking energy: -225.660
Base-Backbone interact. energy: 0.862
local terms energy: -247.160681
where:
bonds (distance) C4'-P energy: -57.325
bonds (distance) P-C4' energy: -44.752
flat angles C4'-P-C4' energy: -56.168
flat angles P-C4'-P energy: -31.153
tors. eta vs tors. theta energy: -57.764
Dist. restrs. and SS energy: 19.107 (S_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: -1325.564707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.564707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.988629 (E_RNA)
where:
Base-Base interactions energy: -952.036
where: short stacking energy: -382.910
Base-Backbone interact. energy: -2.169
local terms energy: -374.782848
where:
bonds (distance) C4'-P energy: -69.384
bonds (distance) P-C4' energy: -78.236
flat angles C4'-P-C4' energy: -74.241
flat angles P-C4'-P energy: -52.763
tors. eta vs tors. theta energy: -100.159
Dist. restrs. and SS energy: 3.424 (S_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: 111
Temperature: 0.950000
Total energy: -1307.224998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.224998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.564772 (E_RNA)
where:
Base-Base interactions energy: -907.075
where: short stacking energy: -371.844
Base-Backbone interact. energy: -2.088
local terms energy: -403.402203
where:
bonds (distance) C4'-P energy: -69.732
bonds (distance) P-C4' energy: -80.796
flat angles C4'-P-C4' energy: -81.371
flat angles P-C4'-P energy: -61.820
tors. eta vs tors. theta energy: -109.683
Dist. restrs. and SS energy: 5.340 (S_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: 111
Temperature: 1.000000
Total energy: -1262.390035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.390035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.099702 (E_RNA)
where:
Base-Base interactions energy: -908.256
where: short stacking energy: -343.946
Base-Backbone interact. energy: -1.247
local terms energy: -357.597125
where:
bonds (distance) C4'-P energy: -68.517
bonds (distance) P-C4' energy: -72.940
flat angles C4'-P-C4' energy: -73.444
flat angles P-C4'-P energy: -55.208
tors. eta vs tors. theta energy: -87.488
Dist. restrs. and SS energy: 4.710 (S_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: -1220.127139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.127139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.125062 (E_RNA)
where:
Base-Base interactions energy: -889.652
where: short stacking energy: -353.880
Base-Backbone interact. energy: 2.022
local terms energy: -344.495050
where:
bonds (distance) C4'-P energy: -59.223
bonds (distance) P-C4' energy: -67.179
flat angles C4'-P-C4' energy: -74.427
flat angles P-C4'-P energy: -55.941
tors. eta vs tors. theta energy: -87.724
Dist. restrs. and SS energy: 11.998 (S_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: 111
Temperature: 1.100000
Total energy: -1184.077639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.077639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.651303 (E_RNA)
where:
Base-Base interactions energy: -852.648
where: short stacking energy: -342.865
Base-Backbone interact. energy: 2.386
local terms energy: -336.389358
where:
bonds (distance) C4'-P energy: -61.836
bonds (distance) P-C4' energy: -64.112
flat angles C4'-P-C4' energy: -73.909
flat angles P-C4'-P energy: -47.427
tors. eta vs tors. theta energy: -89.105
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: 6, replica: 8
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -1128.037425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.037425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.434239 (E_RNA)
where:
Base-Base interactions energy: -819.722
where: short stacking energy: -298.000
Base-Backbone interact. energy: -0.994
local terms energy: -315.718657
where:
bonds (distance) C4'-P energy: -59.692
bonds (distance) P-C4' energy: -61.828
flat angles C4'-P-C4' energy: -70.963
flat angles P-C4'-P energy: -53.858
tors. eta vs tors. theta energy: -69.377
Dist. restrs. and SS energy: 8.397 (S_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: 111
Temperature: 1.200000
Total energy: -1077.916746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.916746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.051095 (E_RNA)
where:
Base-Base interactions energy: -768.245
where: short stacking energy: -286.540
Base-Backbone interact. energy: 0.660
local terms energy: -321.465735
where:
bonds (distance) C4'-P energy: -55.457
bonds (distance) P-C4' energy: -62.787
flat angles C4'-P-C4' energy: -74.079
flat angles P-C4'-P energy: -46.466
tors. eta vs tors. theta energy: -82.676
Dist. restrs. and SS energy: 11.134 (S_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: -1071.218654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.218654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.617152 (E_RNA)
where:
Base-Base interactions energy: -782.877
where: short stacking energy: -294.123
Base-Backbone interact. energy: -1.159
local terms energy: -294.581805
where:
bonds (distance) C4'-P energy: -56.120
bonds (distance) P-C4' energy: -55.383
flat angles C4'-P-C4' energy: -67.921
flat angles P-C4'-P energy: -38.765
tors. eta vs tors. theta energy: -76.393
Dist. restrs. and SS energy: 7.398 (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: 4
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -991.597488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.440117 (E_RNA)
where:
Base-Base interactions energy: -694.621
where: short stacking energy: -274.664
Base-Backbone interact. energy: -2.819
local terms energy: -309.000845
where:
bonds (distance) C4'-P energy: -59.463
bonds (distance) P-C4' energy: -71.223
flat angles C4'-P-C4' energy: -57.089
flat angles P-C4'-P energy: -46.828
tors. eta vs tors. theta energy: -74.397
Dist. restrs. and SS energy: 14.843 (S_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: -891.023866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.023866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.137890 (E_RNA)
where:
Base-Base interactions energy: -632.773
where: short stacking energy: -251.014
Base-Backbone interact. energy: 0.427
local terms energy: -285.792399
where:
bonds (distance) C4'-P energy: -60.762
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -64.701
flat angles P-C4'-P energy: -37.582
tors. eta vs tors. theta energy: -59.175
Dist. restrs. and SS energy: 27.114 (S_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: 112
Temperature: 0.900000
Total energy: -1331.822041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.822041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.001128 (E_RNA)
where:
Base-Base interactions energy: -953.291
where: short stacking energy: -381.664
Base-Backbone interact. energy: -0.599
local terms energy: -380.110532
where:
bonds (distance) C4'-P energy: -70.041
bonds (distance) P-C4' energy: -73.298
flat angles C4'-P-C4' energy: -82.410
flat angles P-C4'-P energy: -57.604
tors. eta vs tors. theta energy: -96.758
Dist. restrs. and SS energy: 2.179 (S_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: 112
Temperature: 0.950000
Total energy: -1290.731046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.731046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.219907 (E_RNA)
where:
Base-Base interactions energy: -913.386
where: short stacking energy: -365.244
Base-Backbone interact. energy: -0.728
local terms energy: -381.106362
where:
bonds (distance) C4'-P energy: -79.100
bonds (distance) P-C4' energy: -70.174
flat angles C4'-P-C4' energy: -79.658
flat angles P-C4'-P energy: -50.545
tors. eta vs tors. theta energy: -101.629
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: 3, replica: 6
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1238.043048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.043048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.773985 (E_RNA)
where:
Base-Base interactions energy: -888.768
where: short stacking energy: -350.414
Base-Backbone interact. energy: -3.473
local terms energy: -356.532723
where:
bonds (distance) C4'-P energy: -62.035
bonds (distance) P-C4' energy: -71.023
flat angles C4'-P-C4' energy: -84.565
flat angles P-C4'-P energy: -43.370
tors. eta vs tors. theta energy: -95.540
Dist. restrs. and SS energy: 10.731 (S_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: 112
Temperature: 1.050000
Total energy: -1264.489480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.489480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.790201 (E_RNA)
where:
Base-Base interactions energy: -928.511
where: short stacking energy: -337.909
Base-Backbone interact. energy: -1.412
local terms energy: -339.867336
where:
bonds (distance) C4'-P energy: -59.662
bonds (distance) P-C4' energy: -65.030
flat angles C4'-P-C4' energy: -79.874
flat angles P-C4'-P energy: -48.404
tors. eta vs tors. theta energy: -86.898
Dist. restrs. and SS energy: 5.301 (S_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: 112
Temperature: 1.100000
Total energy: -1183.134293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.134293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.018127 (E_RNA)
where:
Base-Base interactions energy: -872.096
where: short stacking energy: -345.893
Base-Backbone interact. energy: 0.603
local terms energy: -316.524996
where:
bonds (distance) C4'-P energy: -61.444
bonds (distance) P-C4' energy: -62.919
flat angles C4'-P-C4' energy: -71.392
flat angles P-C4'-P energy: -36.414
tors. eta vs tors. theta energy: -84.356
Dist. restrs. and SS energy: 4.884 (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: 8
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -1127.865258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.865258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.029868 (E_RNA)
where:
Base-Base interactions energy: -835.536
where: short stacking energy: -312.820
Base-Backbone interact. energy: -1.536
local terms energy: -298.957881
where:
bonds (distance) C4'-P energy: -64.444
bonds (distance) P-C4' energy: -55.549
flat angles C4'-P-C4' energy: -62.569
flat angles P-C4'-P energy: -36.487
tors. eta vs tors. theta energy: -79.909
Dist. restrs. and SS energy: 8.165 (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: 112
Temperature: 1.200000
Total energy: -1096.445098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.445098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.722233 (E_RNA)
where:
Base-Base interactions energy: -791.839
where: short stacking energy: -295.845
Base-Backbone interact. energy: -2.390
local terms energy: -306.493092
where:
bonds (distance) C4'-P energy: -70.083
bonds (distance) P-C4' energy: -59.156
flat angles C4'-P-C4' energy: -64.889
flat angles P-C4'-P energy: -41.212
tors. eta vs tors. theta energy: -71.154
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: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1018.639540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.639540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.500571 (E_RNA)
where:
Base-Base interactions energy: -747.259
where: short stacking energy: -281.269
Base-Backbone interact. energy: -1.325
local terms energy: -282.916988
where:
bonds (distance) C4'-P energy: -51.865
bonds (distance) P-C4' energy: -53.555
flat angles C4'-P-C4' energy: -73.288
flat angles P-C4'-P energy: -33.975
tors. eta vs tors. theta energy: -70.235
Dist. restrs. and SS energy: 12.861 (S_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: 112
Temperature: 1.300000
Total energy: -985.598600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.598600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.368436 (E_RNA)
where:
Base-Base interactions energy: -712.417
where: short stacking energy: -263.152
Base-Backbone interact. energy: -0.679
local terms energy: -290.272300
where:
bonds (distance) C4'-P energy: -54.919
bonds (distance) P-C4' energy: -59.340
flat angles C4'-P-C4' energy: -65.744
flat angles P-C4'-P energy: -41.545
tors. eta vs tors. theta energy: -68.725
Dist. restrs. and SS energy: 17.770 (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: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -873.636689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.636689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.438819 (E_RNA)
where:
Base-Base interactions energy: -625.822
where: short stacking energy: -238.964
Base-Backbone interact. energy: -0.873
local terms energy: -279.742945
where:
bonds (distance) C4'-P energy: -52.727
bonds (distance) P-C4' energy: -66.348
flat angles C4'-P-C4' energy: -69.374
flat angles P-C4'-P energy: -32.587
tors. eta vs tors. theta energy: -58.706
Dist. restrs. and SS energy: 32.802 (S_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: 113
Temperature: 0.900000
Total energy: -1336.633471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.572690 (E_RNA)
where:
Base-Base interactions energy: -957.275
where: short stacking energy: -375.239
Base-Backbone interact. energy: -1.732
local terms energy: -381.565594
where:
bonds (distance) C4'-P energy: -66.987
bonds (distance) P-C4' energy: -72.687
flat angles C4'-P-C4' energy: -86.490
flat angles P-C4'-P energy: -59.082
tors. eta vs tors. theta energy: -96.319
Dist. restrs. and SS energy: 3.939 (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: 7
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1255.582974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.582974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.301819 (E_RNA)
where:
Base-Base interactions energy: -895.227
where: short stacking energy: -357.856
Base-Backbone interact. energy: -0.431
local terms energy: -366.643818
where:
bonds (distance) C4'-P energy: -69.897
bonds (distance) P-C4' energy: -69.186
flat angles C4'-P-C4' energy: -84.322
flat angles P-C4'-P energy: -51.774
tors. eta vs tors. theta energy: -91.465
Dist. restrs. and SS energy: 6.719 (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: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1277.189774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.189774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.023134 (E_RNA)
where:
Base-Base interactions energy: -919.810
where: short stacking energy: -363.455
Base-Backbone interact. energy: 1.267
local terms energy: -366.480420
where:
bonds (distance) C4'-P energy: -69.803
bonds (distance) P-C4' energy: -70.502
flat angles C4'-P-C4' energy: -75.605
flat angles P-C4'-P energy: -46.250
tors. eta vs tors. theta energy: -104.320
Dist. restrs. and SS energy: 7.833 (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: 9
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1247.350624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.350624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.624664 (E_RNA)
where:
Base-Base interactions energy: -915.090
where: short stacking energy: -344.566
Base-Backbone interact. energy: 1.085
local terms energy: -338.619985
where:
bonds (distance) C4'-P energy: -61.921
bonds (distance) P-C4' energy: -58.325
flat angles C4'-P-C4' energy: -79.020
flat angles P-C4'-P energy: -49.796
tors. eta vs tors. theta energy: -89.559
Dist. restrs. and SS energy: 5.274 (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: 5
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1202.074102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.074102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.678839 (E_RNA)
where:
Base-Base interactions energy: -884.583
where: short stacking energy: -355.665
Base-Backbone interact. energy: -0.623
local terms energy: -318.473209
where:
bonds (distance) C4'-P energy: -42.284
bonds (distance) P-C4' energy: -59.698
flat angles C4'-P-C4' energy: -73.590
flat angles P-C4'-P energy: -38.248
tors. eta vs tors. theta energy: -104.653
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: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -1129.491199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.491199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.360965 (E_RNA)
where:
Base-Base interactions energy: -802.998
where: short stacking energy: -303.425
Base-Backbone interact. energy: -2.301
local terms energy: -333.062323
where:
bonds (distance) C4'-P energy: -67.605
bonds (distance) P-C4' energy: -66.730
flat angles C4'-P-C4' energy: -75.284
flat angles P-C4'-P energy: -36.927
tors. eta vs tors. theta energy: -86.516
Dist. restrs. and SS energy: 8.870 (S_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: 113
Temperature: 1.200000
Total energy: -1076.752362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.752362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.605216 (E_RNA)
where:
Base-Base interactions energy: -769.286
where: short stacking energy: -286.294
Base-Backbone interact. energy: -1.494
local terms energy: -315.824868
where:
bonds (distance) C4'-P energy: -57.510
bonds (distance) P-C4' energy: -48.701
flat angles C4'-P-C4' energy: -78.799
flat angles P-C4'-P energy: -52.010
tors. eta vs tors. theta energy: -78.805
Dist. restrs. and SS energy: 9.853 (S_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: 113
Temperature: 1.250000
Total energy: -1035.087049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.087049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.750030 (E_RNA)
where:
Base-Base interactions energy: -744.523
where: short stacking energy: -304.326
Base-Backbone interact. energy: -0.136
local terms energy: -306.090549
where:
bonds (distance) C4'-P energy: -60.675
bonds (distance) P-C4' energy: -61.519
flat angles C4'-P-C4' energy: -64.822
flat angles P-C4'-P energy: -42.688
tors. eta vs tors. theta energy: -76.387
Dist. restrs. and SS energy: 15.663 (S_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: 113
Temperature: 1.300000
Total energy: -978.151300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.151300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.928399 (E_RNA)
where:
Base-Base interactions energy: -733.361
where: short stacking energy: -275.657
Base-Backbone interact. energy: -0.594
local terms energy: -259.973395
where:
bonds (distance) C4'-P energy: -35.746
bonds (distance) P-C4' energy: -49.802
flat angles C4'-P-C4' energy: -70.420
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -78.753
Dist. restrs. and SS energy: 15.777 (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: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -848.435180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.314559 (E_RNA)
where:
Base-Base interactions energy: -617.853
where: short stacking energy: -257.922
Base-Backbone interact. energy: 3.080
local terms energy: -249.541702
where:
bonds (distance) C4'-P energy: -52.162
bonds (distance) P-C4' energy: -57.534
flat angles C4'-P-C4' energy: -48.416
flat angles P-C4'-P energy: -28.955
tors. eta vs tors. theta energy: -62.475
Dist. restrs. and SS energy: 15.879 (S_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: 114
Temperature: 0.900000
Total energy: -1337.871225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.871225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.195448 (E_RNA)
where:
Base-Base interactions energy: -965.848
where: short stacking energy: -389.179
Base-Backbone interact. energy: 2.106
local terms energy: -378.453521
where:
bonds (distance) C4'-P energy: -57.674
bonds (distance) P-C4' energy: -77.264
flat angles C4'-P-C4' energy: -86.461
flat angles P-C4'-P energy: -57.651
tors. eta vs tors. theta energy: -99.404
Dist. restrs. and SS energy: 4.324 (S_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: 114
Temperature: 0.950000
Total energy: -1258.499978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.228520 (E_RNA)
where:
Base-Base interactions energy: -890.349
where: short stacking energy: -358.396
Base-Backbone interact. energy: -1.316
local terms energy: -370.563937
where:
bonds (distance) C4'-P energy: -66.574
bonds (distance) P-C4' energy: -78.230
flat angles C4'-P-C4' energy: -79.896
flat angles P-C4'-P energy: -45.835
tors. eta vs tors. theta energy: -100.029
Dist. restrs. and SS energy: 3.729 (S_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: 114
Temperature: 1.000000
Total energy: -1301.087198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.087198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.268106 (E_RNA)
where:
Base-Base interactions energy: -934.531
where: short stacking energy: -362.314
Base-Backbone interact. energy: -2.489
local terms energy: -368.248458
where:
bonds (distance) C4'-P energy: -71.831
bonds (distance) P-C4' energy: -59.786
flat angles C4'-P-C4' energy: -83.425
flat angles P-C4'-P energy: -60.653
tors. eta vs tors. theta energy: -92.553
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: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1248.873005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.873005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.009702 (E_RNA)
where:
Base-Base interactions energy: -900.161
where: short stacking energy: -368.595
Base-Backbone interact. energy: -0.132
local terms energy: -356.716981
where:
bonds (distance) C4'-P energy: -60.106
bonds (distance) P-C4' energy: -68.558
flat angles C4'-P-C4' energy: -75.889
flat angles P-C4'-P energy: -47.004
tors. eta vs tors. theta energy: -105.160
Dist. restrs. and SS energy: 8.137 (S_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: 114
Temperature: 1.100000
Total energy: -1203.927010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.927010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.503910 (E_RNA)
where:
Base-Base interactions energy: -853.397
where: short stacking energy: -330.087
Base-Backbone interact. energy: 2.989
local terms energy: -357.095927
where:
bonds (distance) C4'-P energy: -76.272
bonds (distance) P-C4' energy: -77.332
flat angles C4'-P-C4' energy: -58.493
flat angles P-C4'-P energy: -45.810
tors. eta vs tors. theta energy: -99.188
Dist. restrs. and SS energy: 3.577 (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: 8
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1136.807328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.807328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.808714 (E_RNA)
where:
Base-Base interactions energy: -827.631
where: short stacking energy: -320.644
Base-Backbone interact. energy: -0.420
local terms energy: -314.757098
where:
bonds (distance) C4'-P energy: -58.256
bonds (distance) P-C4' energy: -68.765
flat angles C4'-P-C4' energy: -68.061
flat angles P-C4'-P energy: -40.380
tors. eta vs tors. theta energy: -79.295
Dist. restrs. and SS energy: 6.001 (S_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: 114
Temperature: 1.200000
Total energy: -1097.486328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.486328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.740822 (E_RNA)
where:
Base-Base interactions energy: -777.700
where: short stacking energy: -279.682
Base-Backbone interact. energy: 0.459
local terms energy: -326.499724
where:
bonds (distance) C4'-P energy: -56.125
bonds (distance) P-C4' energy: -74.479
flat angles C4'-P-C4' energy: -75.544
flat angles P-C4'-P energy: -47.993
tors. eta vs tors. theta energy: -72.359
Dist. restrs. and SS energy: 6.254 (S_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: 114
Temperature: 1.250000
Total energy: -1040.313500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.313500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.783816 (E_RNA)
where:
Base-Base interactions energy: -742.265
where: short stacking energy: -284.368
Base-Backbone interact. energy: -1.192
local terms energy: -303.327186
where:
bonds (distance) C4'-P energy: -72.656
bonds (distance) P-C4' energy: -53.725
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -28.742
tors. eta vs tors. theta energy: -80.040
Dist. restrs. and SS energy: 6.470 (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: 114
Temperature: 1.300000
Total energy: -983.818487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.818487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.342044 (E_RNA)
where:
Base-Base interactions energy: -716.979
where: short stacking energy: -288.891
Base-Backbone interact. energy: 2.536
local terms energy: -284.898942
where:
bonds (distance) C4'-P energy: -55.376
bonds (distance) P-C4' energy: -60.818
flat angles C4'-P-C4' energy: -53.826
flat angles P-C4'-P energy: -42.214
tors. eta vs tors. theta energy: -72.664
Dist. restrs. and SS energy: 15.524 (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: 3
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -869.063129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.063129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.417700 (E_RNA)
where:
Base-Base interactions energy: -616.804
where: short stacking energy: -232.989
Base-Backbone interact. energy: -1.237
local terms energy: -269.376525
where:
bonds (distance) C4'-P energy: -55.458
bonds (distance) P-C4' energy: -57.163
flat angles C4'-P-C4' energy: -65.417
flat angles P-C4'-P energy: -37.507
tors. eta vs tors. theta energy: -53.832
Dist. restrs. and SS energy: 18.355 (S_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: 115
Temperature: 0.900000
Total energy: -1341.540811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.540811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.237028 (E_RNA)
where:
Base-Base interactions energy: -955.791
where: short stacking energy: -372.014
Base-Backbone interact. energy: -0.173
local terms energy: -387.273178
where:
bonds (distance) C4'-P energy: -77.852
bonds (distance) P-C4' energy: -74.527
flat angles C4'-P-C4' energy: -78.458
flat angles P-C4'-P energy: -59.898
tors. eta vs tors. theta energy: -96.538
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: 9
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1312.774688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.774688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.632920 (E_RNA)
where:
Base-Base interactions energy: -954.080
where: short stacking energy: -355.043
Base-Backbone interact. energy: -2.312
local terms energy: -362.241001
where:
bonds (distance) C4'-P energy: -76.157
bonds (distance) P-C4' energy: -65.199
flat angles C4'-P-C4' energy: -84.800
flat angles P-C4'-P energy: -46.652
tors. eta vs tors. theta energy: -89.433
Dist. restrs. and SS energy: 5.858 (S_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: 115
Temperature: 1.000000
Total energy: -1233.465547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.465547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.895700 (E_RNA)
where:
Base-Base interactions energy: -870.466
where: short stacking energy: -335.949
Base-Backbone interact. energy: 0.833
local terms energy: -370.262410
where:
bonds (distance) C4'-P energy: -78.265
bonds (distance) P-C4' energy: -69.208
flat angles C4'-P-C4' energy: -78.291
flat angles P-C4'-P energy: -48.045
tors. eta vs tors. theta energy: -96.454
Dist. restrs. and SS energy: 6.430 (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: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1240.658125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.658125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.344729 (E_RNA)
where:
Base-Base interactions energy: -898.478
where: short stacking energy: -364.857
Base-Backbone interact. energy: 0.601
local terms energy: -352.467906
where:
bonds (distance) C4'-P energy: -53.976
bonds (distance) P-C4' energy: -69.495
flat angles C4'-P-C4' energy: -68.720
flat angles P-C4'-P energy: -55.760
tors. eta vs tors. theta energy: -104.517
Dist. restrs. and SS energy: 9.687 (S_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: 115
Temperature: 1.100000
Total energy: -1215.143570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.143570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.713107 (E_RNA)
where:
Base-Base interactions energy: -865.858
where: short stacking energy: -352.766
Base-Backbone interact. energy: 0.484
local terms energy: -354.339881
where:
bonds (distance) C4'-P energy: -56.736
bonds (distance) P-C4' energy: -71.862
flat angles C4'-P-C4' energy: -74.708
flat angles P-C4'-P energy: -53.924
tors. eta vs tors. theta energy: -97.110
Dist. restrs. and SS energy: 4.570 (S_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: 115
Temperature: 1.150000
Total energy: -1097.464518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.464518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.329280 (E_RNA)
where:
Base-Base interactions energy: -795.851
where: short stacking energy: -301.625
Base-Backbone interact. energy: 1.566
local terms energy: -312.044276
where:
bonds (distance) C4'-P energy: -65.748
bonds (distance) P-C4' energy: -63.518
flat angles C4'-P-C4' energy: -62.551
flat angles P-C4'-P energy: -46.774
tors. eta vs tors. theta energy: -73.453
Dist. restrs. and SS energy: 8.865 (S_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: 115
Temperature: 1.200000
Total energy: -1111.543034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.543034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.204393 (E_RNA)
where:
Base-Base interactions energy: -796.924
where: short stacking energy: -305.857
Base-Backbone interact. energy: 2.740
local terms energy: -325.020914
where:
bonds (distance) C4'-P energy: -70.041
bonds (distance) P-C4' energy: -62.197
flat angles C4'-P-C4' energy: -70.678
flat angles P-C4'-P energy: -48.991
tors. eta vs tors. theta energy: -73.114
Dist. restrs. and SS energy: 7.661 (S_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: 115
Temperature: 1.250000
Total energy: -1017.268660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.268660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.414286 (E_RNA)
where:
Base-Base interactions energy: -723.862
where: short stacking energy: -269.993
Base-Backbone interact. energy: 1.120
local terms energy: -309.672239
where:
bonds (distance) C4'-P energy: -47.050
bonds (distance) P-C4' energy: -63.937
flat angles C4'-P-C4' energy: -75.822
flat angles P-C4'-P energy: -48.644
tors. eta vs tors. theta energy: -74.219
Dist. restrs. and SS energy: 15.146 (S_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: 115
Temperature: 1.300000
Total energy: -974.500639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.500639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.091633 (E_RNA)
where:
Base-Base interactions energy: -730.125
where: short stacking energy: -286.072
Base-Backbone interact. energy: 1.638
local terms energy: -259.604701
where:
bonds (distance) C4'-P energy: -41.293
bonds (distance) P-C4' energy: -60.845
flat angles C4'-P-C4' energy: -58.151
flat angles P-C4'-P energy: -33.526
tors. eta vs tors. theta energy: -65.790
Dist. restrs. and SS energy: 13.591 (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: 3
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -909.643471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.001594 (E_RNA)
where:
Base-Base interactions energy: -633.026
where: short stacking energy: -241.886
Base-Backbone interact. energy: -1.671
local terms energy: -292.305060
where:
bonds (distance) C4'-P energy: -69.877
bonds (distance) P-C4' energy: -58.039
flat angles C4'-P-C4' energy: -63.866
flat angles P-C4'-P energy: -39.406
tors. eta vs tors. theta energy: -61.117
Dist. restrs. and SS energy: 17.358 (S_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: 116
Temperature: 0.900000
Total energy: -1338.445451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.445451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.183752 (E_RNA)
where:
Base-Base interactions energy: -982.387
where: short stacking energy: -383.262
Base-Backbone interact. energy: -1.589
local terms energy: -360.208027
where:
bonds (distance) C4'-P energy: -57.347
bonds (distance) P-C4' energy: -72.412
flat angles C4'-P-C4' energy: -80.011
flat angles P-C4'-P energy: -54.837
tors. eta vs tors. theta energy: -95.600
Dist. restrs. and SS energy: 5.738 (S_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: -1326.771084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.771084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.033218 (E_RNA)
where:
Base-Base interactions energy: -945.321
where: short stacking energy: -390.354
Base-Backbone interact. energy: -1.128
local terms energy: -384.583733
where:
bonds (distance) C4'-P energy: -76.937
bonds (distance) P-C4' energy: -72.562
flat angles C4'-P-C4' energy: -77.207
flat angles P-C4'-P energy: -54.682
tors. eta vs tors. theta energy: -103.195
Dist. restrs. and SS energy: 4.262 (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: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1249.346712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.346712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.465645 (E_RNA)
where:
Base-Base interactions energy: -915.250
where: short stacking energy: -369.252
Base-Backbone interact. energy: 0.846
local terms energy: -344.061882
where:
bonds (distance) C4'-P energy: -68.067
bonds (distance) P-C4' energy: -62.332
flat angles C4'-P-C4' energy: -64.660
flat angles P-C4'-P energy: -46.528
tors. eta vs tors. theta energy: -102.475
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: 4, replica: 7
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1210.867367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.867367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.589494 (E_RNA)
where:
Base-Base interactions energy: -863.060
where: short stacking energy: -363.154
Base-Backbone interact. energy: 0.210
local terms energy: -356.739513
where:
bonds (distance) C4'-P energy: -73.250
bonds (distance) P-C4' energy: -72.173
flat angles C4'-P-C4' energy: -79.090
flat angles P-C4'-P energy: -36.739
tors. eta vs tors. theta energy: -95.487
Dist. restrs. and SS energy: 8.722 (S_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: 116
Temperature: 1.100000
Total energy: -1179.317564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.317564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.814679 (E_RNA)
where:
Base-Base interactions energy: -832.397
where: short stacking energy: -323.978
Base-Backbone interact. energy: -0.994
local terms energy: -350.423985
where:
bonds (distance) C4'-P energy: -61.217
bonds (distance) P-C4' energy: -69.135
flat angles C4'-P-C4' energy: -68.273
flat angles P-C4'-P energy: -57.342
tors. eta vs tors. theta energy: -94.457
Dist. restrs. and SS energy: 4.497 (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: 1
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -1138.855515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.855515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.978901 (E_RNA)
where:
Base-Base interactions energy: -831.994
where: short stacking energy: -313.593
Base-Backbone interact. energy: -2.039
local terms energy: -308.946072
where:
bonds (distance) C4'-P energy: -59.471
bonds (distance) P-C4' energy: -52.090
flat angles C4'-P-C4' energy: -75.993
flat angles P-C4'-P energy: -42.894
tors. eta vs tors. theta energy: -78.499
Dist. restrs. and SS energy: 4.123 (S_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: 116
Temperature: 1.200000
Total energy: -1070.663205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.663205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.239069 (E_RNA)
where:
Base-Base interactions energy: -784.278
where: short stacking energy: -302.873
Base-Backbone interact. energy: -0.953
local terms energy: -297.007712
where:
bonds (distance) C4'-P energy: -50.021
bonds (distance) P-C4' energy: -64.820
flat angles C4'-P-C4' energy: -58.670
flat angles P-C4'-P energy: -45.127
tors. eta vs tors. theta energy: -78.370
Dist. restrs. and SS energy: 11.576 (S_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: 116
Temperature: 1.250000
Total energy: -1077.242744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.242744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.673379 (E_RNA)
where:
Base-Base interactions energy: -778.187
where: short stacking energy: -307.171
Base-Backbone interact. energy: -0.991
local terms energy: -304.495839
where:
bonds (distance) C4'-P energy: -64.425
bonds (distance) P-C4' energy: -64.714
flat angles C4'-P-C4' energy: -65.744
flat angles P-C4'-P energy: -38.285
tors. eta vs tors. theta energy: -71.329
Dist. restrs. and SS energy: 6.431 (S_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: 116
Temperature: 1.300000
Total energy: -952.944734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.944734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.597478 (E_RNA)
where:
Base-Base interactions energy: -666.499
where: short stacking energy: -275.429
Base-Backbone interact. energy: -1.460
local terms energy: -297.638481
where:
bonds (distance) C4'-P energy: -59.873
bonds (distance) P-C4' energy: -53.011
flat angles C4'-P-C4' energy: -68.465
flat angles P-C4'-P energy: -43.755
tors. eta vs tors. theta energy: -72.536
Dist. restrs. and SS energy: 12.653 (S_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: 116
Temperature: 1.350000
Total energy: -966.171286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.171286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.901406 (E_RNA)
where:
Base-Base interactions energy: -712.383
where: short stacking energy: -284.934
Base-Backbone interact. energy: -1.243
local terms energy: -270.274693
where:
bonds (distance) C4'-P energy: -54.533
bonds (distance) P-C4' energy: -46.859
flat angles C4'-P-C4' energy: -54.654
flat angles P-C4'-P energy: -34.800
tors. eta vs tors. theta energy: -79.429
Dist. restrs. and SS energy: 17.730 (S_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: 117
Temperature: 0.900000
Total energy: -1332.025737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.025737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.780477 (E_RNA)
where:
Base-Base interactions energy: -956.261
where: short stacking energy: -357.381
Base-Backbone interact. energy: -0.165
local terms energy: -382.353932
where:
bonds (distance) C4'-P energy: -77.036
bonds (distance) P-C4' energy: -71.278
flat angles C4'-P-C4' energy: -80.203
flat angles P-C4'-P energy: -62.926
tors. eta vs tors. theta energy: -90.910
Dist. restrs. and SS energy: 6.755 (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: 10
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1307.382506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.072055 (E_RNA)
where:
Base-Base interactions energy: -939.648
where: short stacking energy: -380.894
Base-Backbone interact. energy: 1.404
local terms energy: -371.827508
where:
bonds (distance) C4'-P energy: -60.895
bonds (distance) P-C4' energy: -72.366
flat angles C4'-P-C4' energy: -78.693
flat angles P-C4'-P energy: -58.160
tors. eta vs tors. theta energy: -101.714
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: 3, replica: 6
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1257.011292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.011292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.515153 (E_RNA)
where:
Base-Base interactions energy: -921.496
where: short stacking energy: -364.537
Base-Backbone interact. energy: -1.223
local terms energy: -340.796295
where:
bonds (distance) C4'-P energy: -65.648
bonds (distance) P-C4' energy: -59.062
flat angles C4'-P-C4' energy: -78.718
flat angles P-C4'-P energy: -40.699
tors. eta vs tors. theta energy: -96.669
Dist. restrs. and SS energy: 6.504 (S_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: 117
Temperature: 1.050000
Total energy: -1208.304362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.304362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.619250 (E_RNA)
where:
Base-Base interactions energy: -870.792
where: short stacking energy: -351.744
Base-Backbone interact. energy: 0.584
local terms energy: -341.411317
where:
bonds (distance) C4'-P energy: -63.863
bonds (distance) P-C4' energy: -56.110
flat angles C4'-P-C4' energy: -73.724
flat angles P-C4'-P energy: -47.861
tors. eta vs tors. theta energy: -99.853
Dist. restrs. and SS energy: 3.315 (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: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1189.537531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.537531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.680429 (E_RNA)
where:
Base-Base interactions energy: -853.332
where: short stacking energy: -325.580
Base-Backbone interact. energy: 0.662
local terms energy: -338.010847
where:
bonds (distance) C4'-P energy: -64.585
bonds (distance) P-C4' energy: -64.025
flat angles C4'-P-C4' energy: -73.091
flat angles P-C4'-P energy: -48.817
tors. eta vs tors. theta energy: -87.493
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: 6, replica: 1
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1119.819469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.819469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.874069 (E_RNA)
where:
Base-Base interactions energy: -808.006
where: short stacking energy: -309.005
Base-Backbone interact. energy: -2.241
local terms energy: -314.626939
where:
bonds (distance) C4'-P energy: -70.339
bonds (distance) P-C4' energy: -76.433
flat angles C4'-P-C4' energy: -67.540
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -80.774
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: 7, replica: 4
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -1061.358281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.358281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.835935 (E_RNA)
where:
Base-Base interactions energy: -748.930
where: short stacking energy: -304.681
Base-Backbone interact. energy: -0.657
local terms energy: -327.248782
where:
bonds (distance) C4'-P energy: -61.627
bonds (distance) P-C4' energy: -47.043
flat angles C4'-P-C4' energy: -76.136
flat angles P-C4'-P energy: -50.461
tors. eta vs tors. theta energy: -91.982
Dist. restrs. and SS energy: 15.478 (S_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: 117
Temperature: 1.250000
Total energy: -1084.910894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.910894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.157435 (E_RNA)
where:
Base-Base interactions energy: -762.684
where: short stacking energy: -284.422
Base-Backbone interact. energy: -2.508
local terms energy: -325.965420
where:
bonds (distance) C4'-P energy: -70.556
bonds (distance) P-C4' energy: -69.609
flat angles C4'-P-C4' energy: -77.572
flat angles P-C4'-P energy: -36.614
tors. eta vs tors. theta energy: -71.615
Dist. restrs. and SS energy: 6.247 (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: 3
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -915.290753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.290753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.508674 (E_RNA)
where:
Base-Base interactions energy: -645.241
where: short stacking energy: -261.279
Base-Backbone interact. energy: -0.174
local terms energy: -288.093519
where:
bonds (distance) C4'-P energy: -59.230
bonds (distance) P-C4' energy: -57.607
flat angles C4'-P-C4' energy: -65.003
flat angles P-C4'-P energy: -41.457
tors. eta vs tors. theta energy: -64.796
Dist. restrs. and SS energy: 18.218 (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: 117
Temperature: 1.350000
Total energy: -942.111446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.111446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.733551 (E_RNA)
where:
Base-Base interactions energy: -676.594
where: short stacking energy: -253.629
Base-Backbone interact. energy: -2.753
local terms energy: -279.385862
where:
bonds (distance) C4'-P energy: -56.136
bonds (distance) P-C4' energy: -63.036
flat angles C4'-P-C4' energy: -64.108
flat angles P-C4'-P energy: -36.207
tors. eta vs tors. theta energy: -59.898
Dist. restrs. and SS energy: 16.622 (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: 9
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1326.454734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.843375 (E_RNA)
where:
Base-Base interactions energy: -955.247
where: short stacking energy: -363.626
Base-Backbone interact. energy: -1.238
local terms energy: -376.358834
where:
bonds (distance) C4'-P energy: -79.240
bonds (distance) P-C4' energy: -67.914
flat angles C4'-P-C4' energy: -81.466
flat angles P-C4'-P energy: -58.003
tors. eta vs tors. theta energy: -89.736
Dist. restrs. and SS energy: 6.389 (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: 10
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1334.008126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.369016 (E_RNA)
where:
Base-Base interactions energy: -956.386
where: short stacking energy: -372.708
Base-Backbone interact. energy: -3.345
local terms energy: -376.638030
where:
bonds (distance) C4'-P energy: -69.035
bonds (distance) P-C4' energy: -66.944
flat angles C4'-P-C4' energy: -85.283
flat angles P-C4'-P energy: -52.766
tors. eta vs tors. theta energy: -102.610
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: 3, replica: 7
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1220.748365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.748365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.005323 (E_RNA)
where:
Base-Base interactions energy: -872.918
where: short stacking energy: -359.469
Base-Backbone interact. energy: -1.078
local terms energy: -354.008810
where:
bonds (distance) C4'-P energy: -67.273
bonds (distance) P-C4' energy: -65.681
flat angles C4'-P-C4' energy: -73.956
flat angles P-C4'-P energy: -48.437
tors. eta vs tors. theta energy: -98.661
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: 4, replica: 6
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1252.066110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.066110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.199975 (E_RNA)
where:
Base-Base interactions energy: -910.973
where: short stacking energy: -370.982
Base-Backbone interact. energy: 0.609
local terms energy: -348.835850
where:
bonds (distance) C4'-P energy: -60.454
bonds (distance) P-C4' energy: -63.801
flat angles C4'-P-C4' energy: -75.827
flat angles P-C4'-P energy: -49.056
tors. eta vs tors. theta energy: -99.697
Dist. restrs. and SS energy: 7.134 (S_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: 118
Temperature: 1.100000
Total energy: -1207.995197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.995197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.041549 (E_RNA)
where:
Base-Base interactions energy: -871.118
where: short stacking energy: -350.620
Base-Backbone interact. energy: -0.824
local terms energy: -338.099892
where:
bonds (distance) C4'-P energy: -63.977
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -66.218
flat angles P-C4'-P energy: -44.885
tors. eta vs tors. theta energy: -97.894
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: 6, replica: 1
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1114.710816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.691653 (E_RNA)
where:
Base-Base interactions energy: -803.406
where: short stacking energy: -317.897
Base-Backbone interact. energy: -0.841
local terms energy: -319.444240
where:
bonds (distance) C4'-P energy: -55.419
bonds (distance) P-C4' energy: -59.735
flat angles C4'-P-C4' energy: -72.022
flat angles P-C4'-P energy: -39.879
tors. eta vs tors. theta energy: -92.389
Dist. restrs. and SS energy: 8.981 (S_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: 118
Temperature: 1.200000
Total energy: -1103.076818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.076818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.809029 (E_RNA)
where:
Base-Base interactions energy: -806.626
where: short stacking energy: -302.956
Base-Backbone interact. energy: -2.432
local terms energy: -298.751600
where:
bonds (distance) C4'-P energy: -45.335
bonds (distance) P-C4' energy: -61.842
flat angles C4'-P-C4' energy: -69.689
flat angles P-C4'-P energy: -44.739
tors. eta vs tors. theta energy: -77.147
Dist. restrs. and SS energy: 4.732 (S_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: -1027.102139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.102139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.302848 (E_RNA)
where:
Base-Base interactions energy: -740.675
where: short stacking energy: -287.833
Base-Backbone interact. energy: -1.163
local terms energy: -305.465174
where:
bonds (distance) C4'-P energy: -69.945
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -73.980
flat angles P-C4'-P energy: -38.853
tors. eta vs tors. theta energy: -62.067
Dist. restrs. and SS energy: 20.201 (S_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: 118
Temperature: 1.300000
Total energy: -964.472954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.472954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.134890 (E_RNA)
where:
Base-Base interactions energy: -681.531
where: short stacking energy: -253.253
Base-Backbone interact. energy: 1.469
local terms energy: -296.072786
where:
bonds (distance) C4'-P energy: -66.527
bonds (distance) P-C4' energy: -66.851
flat angles C4'-P-C4' energy: -61.637
flat angles P-C4'-P energy: -43.643
tors. eta vs tors. theta energy: -57.414
Dist. restrs. and SS energy: 11.662 (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: 118
Temperature: 1.350000
Total energy: -873.709100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.709100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.681101 (E_RNA)
where:
Base-Base interactions energy: -605.054
where: short stacking energy: -260.986
Base-Backbone interact. energy: 6.598
local terms energy: -294.225317
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -70.192
flat angles C4'-P-C4' energy: -66.115
flat angles P-C4'-P energy: -39.277
tors. eta vs tors. theta energy: -68.920
Dist. restrs. and SS energy: 18.972 (S_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: 119
Temperature: 0.900000
Total energy: -1315.623045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.623045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.196914 (E_RNA)
where:
Base-Base interactions energy: -946.384
where: short stacking energy: -352.713
Base-Backbone interact. energy: -1.113
local terms energy: -370.700737
where:
bonds (distance) C4'-P energy: -77.704
bonds (distance) P-C4' energy: -67.045
flat angles C4'-P-C4' energy: -78.540
flat angles P-C4'-P energy: -55.604
tors. eta vs tors. theta energy: -91.808
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: 2, replica: 10
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1313.792919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.084674 (E_RNA)
where:
Base-Base interactions energy: -940.957
where: short stacking energy: -370.197
Base-Backbone interact. energy: -2.369
local terms energy: -371.758754
where:
bonds (distance) C4'-P energy: -69.369
bonds (distance) P-C4' energy: -62.268
flat angles C4'-P-C4' energy: -82.621
flat angles P-C4'-P energy: -56.387
tors. eta vs tors. theta energy: -101.114
Dist. restrs. and SS energy: 1.292 (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: 7
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1244.359957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.359957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.225514 (E_RNA)
where:
Base-Base interactions energy: -894.780
where: short stacking energy: -350.180
Base-Backbone interact. energy: -0.895
local terms energy: -353.550509
where:
bonds (distance) C4'-P energy: -67.661
bonds (distance) P-C4' energy: -71.151
flat angles C4'-P-C4' energy: -74.421
flat angles P-C4'-P energy: -46.448
tors. eta vs tors. theta energy: -93.869
Dist. restrs. and SS energy: 4.866 (S_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: -1232.113113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.113113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.233873 (E_RNA)
where:
Base-Base interactions energy: -880.567
where: short stacking energy: -355.413
Base-Backbone interact. energy: 0.444
local terms energy: -357.110935
where:
bonds (distance) C4'-P energy: -70.416
bonds (distance) P-C4' energy: -66.612
flat angles C4'-P-C4' energy: -81.109
flat angles P-C4'-P energy: -44.897
tors. eta vs tors. theta energy: -94.077
Dist. restrs. and SS energy: 5.121 (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: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1199.282597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.282597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.292107 (E_RNA)
where:
Base-Base interactions energy: -873.406
where: short stacking energy: -353.811
Base-Backbone interact. energy: -1.211
local terms energy: -329.674991
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -68.739
flat angles C4'-P-C4' energy: -68.167
flat angles P-C4'-P energy: -43.189
tors. eta vs tors. theta energy: -92.185
Dist. restrs. and SS energy: 5.010 (S_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: 119
Temperature: 1.150000
Total energy: -1138.019630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.019630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.211600 (E_RNA)
where:
Base-Base interactions energy: -820.337
where: short stacking energy: -321.605
Base-Backbone interact. energy: -0.777
local terms energy: -324.098252
where:
bonds (distance) C4'-P energy: -62.034
bonds (distance) P-C4' energy: -65.834
flat angles C4'-P-C4' energy: -64.747
flat angles P-C4'-P energy: -50.445
tors. eta vs tors. theta energy: -81.038
Dist. restrs. and SS energy: 7.192 (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: 1
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1077.826855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.826855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.222836 (E_RNA)
where:
Base-Base interactions energy: -777.855
where: short stacking energy: -285.141
Base-Backbone interact. energy: 0.777
local terms energy: -306.144479
where:
bonds (distance) C4'-P energy: -64.156
bonds (distance) P-C4' energy: -60.035
flat angles C4'-P-C4' energy: -58.212
flat angles P-C4'-P energy: -50.768
tors. eta vs tors. theta energy: -72.973
Dist. restrs. and SS energy: 5.396 (S_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: -1045.097615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.097615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.614183 (E_RNA)
where:
Base-Base interactions energy: -759.246
where: short stacking energy: -295.168
Base-Backbone interact. energy: -0.645
local terms energy: -297.723242
where:
bonds (distance) C4'-P energy: -51.133
bonds (distance) P-C4' energy: -68.517
flat angles C4'-P-C4' energy: -76.451
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -77.550
Dist. restrs. and SS energy: 12.517 (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: 2
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -978.639846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.639846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.354472 (E_RNA)
where:
Base-Base interactions energy: -693.640
where: short stacking energy: -277.751
Base-Backbone interact. energy: -0.520
local terms energy: -297.194498
where:
bonds (distance) C4'-P energy: -60.306
bonds (distance) P-C4' energy: -64.352
flat angles C4'-P-C4' energy: -60.583
flat angles P-C4'-P energy: -48.016
tors. eta vs tors. theta energy: -63.938
Dist. restrs. and SS energy: 12.715 (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: 3
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -881.077495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.393595 (E_RNA)
where:
Base-Base interactions energy: -623.500
where: short stacking energy: -233.460
Base-Backbone interact. energy: 3.533
local terms energy: -280.426100
where:
bonds (distance) C4'-P energy: -57.657
bonds (distance) P-C4' energy: -66.566
flat angles C4'-P-C4' energy: -56.278
flat angles P-C4'-P energy: -40.070
tors. eta vs tors. theta energy: -59.854
Dist. restrs. and SS energy: 19.316 (S_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: 120
Temperature: 0.900000
Total energy: -1338.388897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.388897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.571133 (E_RNA)
where:
Base-Base interactions energy: -950.314
where: short stacking energy: -371.562
Base-Backbone interact. energy: -4.423
local terms energy: -385.833710
where:
bonds (distance) C4'-P energy: -74.010
bonds (distance) P-C4' energy: -76.081
flat angles C4'-P-C4' energy: -79.465
flat angles P-C4'-P energy: -57.612
tors. eta vs tors. theta energy: -98.666
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: 2, replica: 9
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1308.500770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.500770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.347743 (E_RNA)
where:
Base-Base interactions energy: -931.968
where: short stacking energy: -372.846
Base-Backbone interact. energy: -0.116
local terms energy: -383.263276
where:
bonds (distance) C4'-P energy: -71.298
bonds (distance) P-C4' energy: -75.442
flat angles C4'-P-C4' energy: -85.929
flat angles P-C4'-P energy: -50.721
tors. eta vs tors. theta energy: -99.873
Dist. restrs. and SS energy: 6.847 (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: 120
Temperature: 1.000000
Total energy: -1238.402346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.402346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.736620 (E_RNA)
where:
Base-Base interactions energy: -875.744
where: short stacking energy: -354.221
Base-Backbone interact. energy: -1.360
local terms energy: -368.632449
where:
bonds (distance) C4'-P energy: -72.155
bonds (distance) P-C4' energy: -63.836
flat angles C4'-P-C4' energy: -73.079
flat angles P-C4'-P energy: -53.188
tors. eta vs tors. theta energy: -106.374
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: 4, replica: 6
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1241.976948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.976948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.304290 (E_RNA)
where:
Base-Base interactions energy: -898.532
where: short stacking energy: -364.246
Base-Backbone interact. energy: -1.366
local terms energy: -348.406928
where:
bonds (distance) C4'-P energy: -61.592
bonds (distance) P-C4' energy: -68.298
flat angles C4'-P-C4' energy: -77.906
flat angles P-C4'-P energy: -47.971
tors. eta vs tors. theta energy: -92.641
Dist. restrs. and SS energy: 6.327 (S_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: 120
Temperature: 1.100000
Total energy: -1191.429515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.429515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.627647 (E_RNA)
where:
Base-Base interactions energy: -853.150
where: short stacking energy: -325.589
Base-Backbone interact. energy: 0.895
local terms energy: -343.372579
where:
bonds (distance) C4'-P energy: -65.384
bonds (distance) P-C4' energy: -71.429
flat angles C4'-P-C4' energy: -75.277
flat angles P-C4'-P energy: -50.436
tors. eta vs tors. theta energy: -80.847
Dist. restrs. and SS energy: 4.198 (S_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: 120
Temperature: 1.150000
Total energy: -1177.464608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.464608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.973841 (E_RNA)
where:
Base-Base interactions energy: -885.475
where: short stacking energy: -331.783
Base-Backbone interact. energy: -1.022
local terms energy: -291.476809
where:
bonds (distance) C4'-P energy: -51.590
bonds (distance) P-C4' energy: -60.616
flat angles C4'-P-C4' energy: -52.992
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: -89.875
Dist. restrs. and SS energy: 0.509 (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: 4
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -1061.671897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.671897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.686366 (E_RNA)
where:
Base-Base interactions energy: -772.378
where: short stacking energy: -308.105
Base-Backbone interact. energy: -1.139
local terms energy: -302.169695
where:
bonds (distance) C4'-P energy: -52.049
bonds (distance) P-C4' energy: -63.302
flat angles C4'-P-C4' energy: -71.725
flat angles P-C4'-P energy: -38.076
tors. eta vs tors. theta energy: -77.018
Dist. restrs. and SS energy: 14.014 (S_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: 120
Temperature: 1.250000
Total energy: -1076.054546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.054546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.769400 (E_RNA)
where:
Base-Base interactions energy: -775.744
where: short stacking energy: -285.180
Base-Backbone interact. energy: 0.440
local terms energy: -308.465526
where:
bonds (distance) C4'-P energy: -66.016
bonds (distance) P-C4' energy: -61.278
flat angles C4'-P-C4' energy: -73.228
flat angles P-C4'-P energy: -36.670
tors. eta vs tors. theta energy: -71.274
Dist. restrs. and SS energy: 7.715 (S_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: 120
Temperature: 1.300000
Total energy: -986.953591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.953591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.103786 (E_RNA)
where:
Base-Base interactions energy: -710.258
where: short stacking energy: -288.172
Base-Backbone interact. energy: -1.386
local terms energy: -288.459424
where:
bonds (distance) C4'-P energy: -61.741
bonds (distance) P-C4' energy: -62.187
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -30.015
tors. eta vs tors. theta energy: -74.626
Dist. restrs. and SS energy: 13.150 (S_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: 120
Temperature: 1.350000
Total energy: -894.062030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.062030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.369710 (E_RNA)
where:
Base-Base interactions energy: -666.721
where: short stacking energy: -256.465
Base-Backbone interact. energy: 5.808
local terms energy: -255.456883
where:
bonds (distance) C4'-P energy: -59.566
bonds (distance) P-C4' energy: -65.772
flat angles C4'-P-C4' energy: -45.362
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -67.737
Dist. restrs. and SS energy: 22.308 (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: 10
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1335.059744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.059744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.591602 (E_RNA)
where:
Base-Base interactions energy: -962.313
where: short stacking energy: -380.255
Base-Backbone interact. energy: 9.576
local terms energy: -385.854758
where:
bonds (distance) C4'-P energy: -67.904
bonds (distance) P-C4' energy: -71.137
flat angles C4'-P-C4' energy: -87.745
flat angles P-C4'-P energy: -56.915
tors. eta vs tors. theta energy: -102.154
Dist. restrs. and SS energy: 3.532 (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: 9
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1296.775904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.775904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.206855 (E_RNA)
where:
Base-Base interactions energy: -938.963
where: short stacking energy: -354.356
Base-Backbone interact. energy: 0.142
local terms energy: -361.385491
where:
bonds (distance) C4'-P energy: -60.284
bonds (distance) P-C4' energy: -68.230
flat angles C4'-P-C4' energy: -83.221
flat angles P-C4'-P energy: -58.358
tors. eta vs tors. theta energy: -91.293
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: 3, replica: 7
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1212.789115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.789115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.490538 (E_RNA)
where:
Base-Base interactions energy: -864.857
where: short stacking energy: -338.747
Base-Backbone interact. energy: 1.311
local terms energy: -353.944039
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -68.288
flat angles C4'-P-C4' energy: -73.390
flat angles P-C4'-P energy: -47.924
tors. eta vs tors. theta energy: -100.890
Dist. restrs. and SS energy: 4.701 (S_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: -1233.767097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.767097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.616899 (E_RNA)
where:
Base-Base interactions energy: -902.283
where: short stacking energy: -353.357
Base-Backbone interact. energy: -0.387
local terms energy: -334.946762
where:
bonds (distance) C4'-P energy: -65.197
bonds (distance) P-C4' energy: -51.880
flat angles C4'-P-C4' energy: -82.390
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -91.414
Dist. restrs. and SS energy: 3.850 (S_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: 121
Temperature: 1.100000
Total energy: -1174.319135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.319135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.066343 (E_RNA)
where:
Base-Base interactions energy: -852.235
where: short stacking energy: -334.780
Base-Backbone interact. energy: 1.558
local terms energy: -329.389872
where:
bonds (distance) C4'-P energy: -64.924
bonds (distance) P-C4' energy: -56.616
flat angles C4'-P-C4' energy: -67.546
flat angles P-C4'-P energy: -52.705
tors. eta vs tors. theta energy: -87.599
Dist. restrs. and SS energy: 5.747 (S_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: 121
Temperature: 1.150000
Total energy: -1190.804688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.804688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.041764 (E_RNA)
where:
Base-Base interactions energy: -864.234
where: short stacking energy: -330.953
Base-Backbone interact. energy: -1.607
local terms energy: -327.201289
where:
bonds (distance) C4'-P energy: -49.140
bonds (distance) P-C4' energy: -64.738
flat angles C4'-P-C4' energy: -78.989
flat angles P-C4'-P energy: -52.614
tors. eta vs tors. theta energy: -81.720
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: 7, replica: 4
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -1047.615338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.615338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.787632 (E_RNA)
where:
Base-Base interactions energy: -748.636
where: short stacking energy: -273.597
Base-Backbone interact. energy: 1.885
local terms energy: -312.037189
where:
bonds (distance) C4'-P energy: -58.062
bonds (distance) P-C4' energy: -62.998
flat angles C4'-P-C4' energy: -69.919
flat angles P-C4'-P energy: -43.445
tors. eta vs tors. theta energy: -77.614
Dist. restrs. and SS energy: 11.172 (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: 1
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -1043.419768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.419768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.364624 (E_RNA)
where:
Base-Base interactions energy: -747.988
where: short stacking energy: -282.473
Base-Backbone interact. energy: 2.180
local terms energy: -309.556638
where:
bonds (distance) C4'-P energy: -56.999
bonds (distance) P-C4' energy: -67.439
flat angles C4'-P-C4' energy: -71.248
flat angles P-C4'-P energy: -41.082
tors. eta vs tors. theta energy: -72.789
Dist. restrs. and SS energy: 11.945 (S_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: 121
Temperature: 1.300000
Total energy: -951.211195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.211195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.014429 (E_RNA)
where:
Base-Base interactions energy: -672.452
where: short stacking energy: -255.435
Base-Backbone interact. energy: 3.506
local terms energy: -300.068360
where:
bonds (distance) C4'-P energy: -63.410
bonds (distance) P-C4' energy: -58.485
flat angles C4'-P-C4' energy: -68.565
flat angles P-C4'-P energy: -42.629
tors. eta vs tors. theta energy: -66.980
Dist. restrs. and SS energy: 17.803 (S_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: 121
Temperature: 1.350000
Total energy: -908.633189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.633189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.673779 (E_RNA)
where:
Base-Base interactions energy: -653.209
where: short stacking energy: -238.059
Base-Backbone interact. energy: 0.854
local terms energy: -273.319154
where:
bonds (distance) C4'-P energy: -50.893
bonds (distance) P-C4' energy: -58.364
flat angles C4'-P-C4' energy: -60.325
flat angles P-C4'-P energy: -38.338
tors. eta vs tors. theta energy: -65.399
Dist. restrs. and SS energy: 17.041 (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: 10
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1327.453433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.453433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.200244 (E_RNA)
where:
Base-Base interactions energy: -933.669
where: short stacking energy: -364.001
Base-Backbone interact. energy: -4.417
local terms energy: -392.114256
where:
bonds (distance) C4'-P energy: -72.323
bonds (distance) P-C4' energy: -79.680
flat angles C4'-P-C4' energy: -84.297
flat angles P-C4'-P energy: -55.230
tors. eta vs tors. theta energy: -100.584
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: 2, replica: 9
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1286.791570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.791570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.495005 (E_RNA)
where:
Base-Base interactions energy: -925.382
where: short stacking energy: -338.805
Base-Backbone interact. energy: -1.542
local terms energy: -364.570668
where:
bonds (distance) C4'-P energy: -73.811
bonds (distance) P-C4' energy: -67.555
flat angles C4'-P-C4' energy: -81.139
flat angles P-C4'-P energy: -53.649
tors. eta vs tors. theta energy: -88.417
Dist. restrs. and SS energy: 4.703 (S_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: 122
Temperature: 1.000000
Total energy: -1267.762990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.469192 (E_RNA)
where:
Base-Base interactions energy: -915.654
where: short stacking energy: -359.808
Base-Backbone interact. energy: -0.387
local terms energy: -359.428492
where:
bonds (distance) C4'-P energy: -64.508
bonds (distance) P-C4' energy: -68.148
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -52.692
tors. eta vs tors. theta energy: -99.254
Dist. restrs. and SS energy: 7.706 (S_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: 122
Temperature: 1.050000
Total energy: -1194.034506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.034506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.683454 (E_RNA)
where:
Base-Base interactions energy: -857.320
where: short stacking energy: -332.982
Base-Backbone interact. energy: -1.049
local terms energy: -340.314823
where:
bonds (distance) C4'-P energy: -64.069
bonds (distance) P-C4' energy: -63.168
flat angles C4'-P-C4' energy: -73.803
flat angles P-C4'-P energy: -48.721
tors. eta vs tors. theta energy: -90.553
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: 5, replica: 8
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1170.091971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.091971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.024540 (E_RNA)
where:
Base-Base interactions energy: -847.264
where: short stacking energy: -321.115
Base-Backbone interact. energy: -3.015
local terms energy: -322.745147
where:
bonds (distance) C4'-P energy: -52.336
bonds (distance) P-C4' energy: -74.103
flat angles C4'-P-C4' energy: -69.932
flat angles P-C4'-P energy: -47.458
tors. eta vs tors. theta energy: -78.916
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: 6, replica: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1169.451104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.451104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.209891 (E_RNA)
where:
Base-Base interactions energy: -859.460
where: short stacking energy: -320.539
Base-Backbone interact. energy: 4.109
local terms energy: -315.858908
where:
bonds (distance) C4'-P energy: -62.294
bonds (distance) P-C4' energy: -67.124
flat angles C4'-P-C4' energy: -61.422
flat angles P-C4'-P energy: -50.689
tors. eta vs tors. theta energy: -74.329
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: 7, replica: 1
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1064.136403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.136403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.776278 (E_RNA)
where:
Base-Base interactions energy: -778.474
where: short stacking energy: -312.719
Base-Backbone interact. energy: 1.421
local terms energy: -296.722730
where:
bonds (distance) C4'-P energy: -55.435
bonds (distance) P-C4' energy: -54.149
flat angles C4'-P-C4' energy: -70.642
flat angles P-C4'-P energy: -44.472
tors. eta vs tors. theta energy: -72.024
Dist. restrs. and SS energy: 9.640 (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: 122
Temperature: 1.250000
Total energy: -1039.956839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.956839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.028694 (E_RNA)
where:
Base-Base interactions energy: -768.476
where: short stacking energy: -301.039
Base-Backbone interact. energy: 0.760
local terms energy: -284.312633
where:
bonds (distance) C4'-P energy: -51.003
bonds (distance) P-C4' energy: -59.324
flat angles C4'-P-C4' energy: -67.030
flat angles P-C4'-P energy: -34.903
tors. eta vs tors. theta energy: -72.052
Dist. restrs. and SS energy: 12.072 (S_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: 122
Temperature: 1.300000
Total energy: -957.035608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.035608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.251241 (E_RNA)
where:
Base-Base interactions energy: -714.516
where: short stacking energy: -274.149
Base-Backbone interact. energy: 2.121
local terms energy: -258.855737
where:
bonds (distance) C4'-P energy: -50.555
bonds (distance) P-C4' energy: -61.973
flat angles C4'-P-C4' energy: -54.518
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -66.831
Dist. restrs. and SS energy: 14.216 (S_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: 122
Temperature: 1.350000
Total energy: -890.140680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.140680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.681820 (E_RNA)
where:
Base-Base interactions energy: -633.718
where: short stacking energy: -250.974
Base-Backbone interact. energy: -3.187
local terms energy: -272.777333
where:
bonds (distance) C4'-P energy: -58.877
bonds (distance) P-C4' energy: -56.786
flat angles C4'-P-C4' energy: -59.712
flat angles P-C4'-P energy: -32.640
tors. eta vs tors. theta energy: -64.763
Dist. restrs. and SS energy: 19.541 (S_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: 123
Temperature: 0.900000
Total energy: -1317.230124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.230124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.204583 (E_RNA)
where:
Base-Base interactions energy: -932.453
where: short stacking energy: -359.089
Base-Backbone interact. energy: 2.634
local terms energy: -390.385157
where:
bonds (distance) C4'-P energy: -69.730
bonds (distance) P-C4' energy: -82.986
flat angles C4'-P-C4' energy: -87.278
flat angles P-C4'-P energy: -62.706
tors. eta vs tors. theta energy: -87.684
Dist. restrs. and SS energy: 2.974 (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: 9
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1306.883325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.883325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.558184 (E_RNA)
where:
Base-Base interactions energy: -959.356
where: short stacking energy: -369.735
Base-Backbone interact. energy: 2.065
local terms energy: -357.266876
where:
bonds (distance) C4'-P energy: -71.757
bonds (distance) P-C4' energy: -60.974
flat angles C4'-P-C4' energy: -77.820
flat angles P-C4'-P energy: -50.597
tors. eta vs tors. theta energy: -96.119
Dist. restrs. and SS energy: 7.675 (S_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: 123
Temperature: 1.000000
Total energy: -1286.008847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.008847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.086405 (E_RNA)
where:
Base-Base interactions energy: -920.193
where: short stacking energy: -363.078
Base-Backbone interact. energy: -1.023
local terms energy: -368.870585
where:
bonds (distance) C4'-P energy: -71.176
bonds (distance) P-C4' energy: -76.222
flat angles C4'-P-C4' energy: -71.427
flat angles P-C4'-P energy: -50.462
tors. eta vs tors. theta energy: -99.583
Dist. restrs. and SS energy: 4.078 (S_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: 123
Temperature: 1.050000
Total energy: -1202.305821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.305821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.591579 (E_RNA)
where:
Base-Base interactions energy: -832.888
where: short stacking energy: -334.356
Base-Backbone interact. energy: -1.440
local terms energy: -375.263034
where:
bonds (distance) C4'-P energy: -71.787
bonds (distance) P-C4' energy: -69.737
flat angles C4'-P-C4' energy: -79.267
flat angles P-C4'-P energy: -54.795
tors. eta vs tors. theta energy: -99.676
Dist. restrs. and SS energy: 7.286 (S_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: 123
Temperature: 1.100000
Total energy: -1170.612525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.612525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.521174 (E_RNA)
where:
Base-Base interactions energy: -840.333
where: short stacking energy: -327.957
Base-Backbone interact. energy: -1.430
local terms energy: -339.758434
where:
bonds (distance) C4'-P energy: -63.843
bonds (distance) P-C4' energy: -61.399
flat angles C4'-P-C4' energy: -77.160
flat angles P-C4'-P energy: -48.656
tors. eta vs tors. theta energy: -88.701
Dist. restrs. and SS energy: 10.909 (S_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: 123
Temperature: 1.150000
Total energy: -1172.010449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.010449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.036993 (E_RNA)
where:
Base-Base interactions energy: -833.049
where: short stacking energy: -334.814
Base-Backbone interact. energy: -0.144
local terms energy: -343.844311
where:
bonds (distance) C4'-P energy: -53.857
bonds (distance) P-C4' energy: -65.512
flat angles C4'-P-C4' energy: -75.413
flat angles P-C4'-P energy: -56.469
tors. eta vs tors. theta energy: -92.593
Dist. restrs. and SS energy: 5.027 (S_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: 123
Temperature: 1.200000
Total energy: -1034.250865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.250865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.845378 (E_RNA)
where:
Base-Base interactions energy: -730.590
where: short stacking energy: -273.612
Base-Backbone interact. energy: 0.254
local terms energy: -311.509278
where:
bonds (distance) C4'-P energy: -62.163
bonds (distance) P-C4' energy: -68.096
flat angles C4'-P-C4' energy: -71.328
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -61.659
Dist. restrs. and SS energy: 7.595 (S_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: 123
Temperature: 1.250000
Total energy: -976.380826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.380826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.171071 (E_RNA)
where:
Base-Base interactions energy: -709.091
where: short stacking energy: -290.248
Base-Backbone interact. energy: 0.331
local terms energy: -287.411806
where:
bonds (distance) C4'-P energy: -47.333
bonds (distance) P-C4' energy: -64.042
flat angles C4'-P-C4' energy: -67.399
flat angles P-C4'-P energy: -28.216
tors. eta vs tors. theta energy: -80.421
Dist. restrs. and SS energy: 19.790 (S_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: 123
Temperature: 1.300000
Total energy: -1022.025723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.025723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.841885 (E_RNA)
where:
Base-Base interactions energy: -743.413
where: short stacking energy: -276.257
Base-Backbone interact. energy: -1.768
local terms energy: -282.661804
where:
bonds (distance) C4'-P energy: -46.058
bonds (distance) P-C4' energy: -49.230
flat angles C4'-P-C4' energy: -70.051
flat angles P-C4'-P energy: -39.805
tors. eta vs tors. theta energy: -77.518
Dist. restrs. and SS energy: 5.816 (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: 3
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -869.285045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.679925 (E_RNA)
where:
Base-Base interactions energy: -634.347
where: short stacking energy: -265.480
Base-Backbone interact. energy: 2.157
local terms energy: -265.490152
where:
bonds (distance) C4'-P energy: -47.498
bonds (distance) P-C4' energy: -55.060
flat angles C4'-P-C4' energy: -64.788
flat angles P-C4'-P energy: -32.898
tors. eta vs tors. theta energy: -65.247
Dist. restrs. and SS energy: 28.395 (S_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: 124
Temperature: 0.900000
Total energy: -1331.087442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.087442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.419596 (E_RNA)
where:
Base-Base interactions energy: -952.362
where: short stacking energy: -380.436
Base-Backbone interact. energy: -2.517
local terms energy: -380.540900
where:
bonds (distance) C4'-P energy: -64.947
bonds (distance) P-C4' energy: -72.064
flat angles C4'-P-C4' energy: -79.690
flat angles P-C4'-P energy: -62.802
tors. eta vs tors. theta energy: -101.039
Dist. restrs. and SS energy: 4.332 (S_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: 124
Temperature: 0.950000
Total energy: -1298.672865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.672865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.648550 (E_RNA)
where:
Base-Base interactions energy: -938.133
where: short stacking energy: -366.832
Base-Backbone interact. energy: -1.647
local terms energy: -364.868211
where:
bonds (distance) C4'-P energy: -74.016
bonds (distance) P-C4' energy: -69.218
flat angles C4'-P-C4' energy: -75.188
flat angles P-C4'-P energy: -52.263
tors. eta vs tors. theta energy: -94.183
Dist. restrs. and SS energy: 5.976 (S_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: 124
Temperature: 1.000000
Total energy: -1258.836202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.836202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.110290 (E_RNA)
where:
Base-Base interactions energy: -912.702
where: short stacking energy: -372.891
Base-Backbone interact. energy: -1.607
local terms energy: -353.800552
where:
bonds (distance) C4'-P energy: -71.547
bonds (distance) P-C4' energy: -63.846
flat angles C4'-P-C4' energy: -74.253
flat angles P-C4'-P energy: -52.319
tors. eta vs tors. theta energy: -91.835
Dist. restrs. and SS energy: 9.274 (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: 7
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1217.418329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.418329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.399067 (E_RNA)
where:
Base-Base interactions energy: -846.180
where: short stacking energy: -351.530
Base-Backbone interact. energy: -2.078
local terms energy: -372.141015
where:
bonds (distance) C4'-P energy: -71.238
bonds (distance) P-C4' energy: -81.570
flat angles C4'-P-C4' energy: -69.551
flat angles P-C4'-P energy: -48.216
tors. eta vs tors. theta energy: -101.567
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: 5, replica: 8
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1173.302413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.302413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.470393 (E_RNA)
where:
Base-Base interactions energy: -856.882
where: short stacking energy: -321.407
Base-Backbone interact. energy: 0.546
local terms energy: -320.134680
where:
bonds (distance) C4'-P energy: -68.461
bonds (distance) P-C4' energy: -57.844
flat angles C4'-P-C4' energy: -71.817
flat angles P-C4'-P energy: -44.236
tors. eta vs tors. theta energy: -77.776
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: 6, replica: 5
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1167.350349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.350349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.870029 (E_RNA)
where:
Base-Base interactions energy: -868.366
where: short stacking energy: -329.787
Base-Backbone interact. energy: 0.764
local terms energy: -302.268150
where:
bonds (distance) C4'-P energy: -43.506
bonds (distance) P-C4' energy: -54.357
flat angles C4'-P-C4' energy: -72.152
flat angles P-C4'-P energy: -44.922
tors. eta vs tors. theta energy: -87.332
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: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -1063.256318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.256318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.184783 (E_RNA)
where:
Base-Base interactions energy: -742.688
where: short stacking energy: -285.821
Base-Backbone interact. energy: -3.176
local terms energy: -329.320446
where:
bonds (distance) C4'-P energy: -59.440
bonds (distance) P-C4' energy: -72.123
flat angles C4'-P-C4' energy: -82.302
flat angles P-C4'-P energy: -40.628
tors. eta vs tors. theta energy: -74.828
Dist. restrs. and SS energy: 11.928 (S_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: 124
Temperature: 1.250000
Total energy: -947.067251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.067251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.672033 (E_RNA)
where:
Base-Base interactions energy: -664.911
where: short stacking energy: -260.213
Base-Backbone interact. energy: -2.851
local terms energy: -296.909916
where:
bonds (distance) C4'-P energy: -63.909
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -69.170
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -55.987
Dist. restrs. and SS energy: 17.605 (S_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: 124
Temperature: 1.300000
Total energy: -1009.060157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.060157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.809099 (E_RNA)
where:
Base-Base interactions energy: -720.625
where: short stacking energy: -285.104
Base-Backbone interact. energy: 1.064
local terms energy: -300.247570
where:
bonds (distance) C4'-P energy: -64.255
bonds (distance) P-C4' energy: -53.033
flat angles C4'-P-C4' energy: -64.774
flat angles P-C4'-P energy: -36.736
tors. eta vs tors. theta energy: -81.450
Dist. restrs. and SS energy: 10.749 (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: 3
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -887.145075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.145075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.345688 (E_RNA)
where:
Base-Base interactions energy: -651.778
where: short stacking energy: -253.013
Base-Backbone interact. energy: 8.186
local terms energy: -257.753180
where:
bonds (distance) C4'-P energy: -50.638
bonds (distance) P-C4' energy: -58.976
flat angles C4'-P-C4' energy: -51.944
flat angles P-C4'-P energy: -27.136
tors. eta vs tors. theta energy: -69.059
Dist. restrs. and SS energy: 14.201 (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: 10
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1349.752251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.752251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.578490 (E_RNA)
where:
Base-Base interactions energy: -977.103
where: short stacking energy: -390.019
Base-Backbone interact. energy: -1.856
local terms energy: -373.619553
where:
bonds (distance) C4'-P energy: -71.504
bonds (distance) P-C4' energy: -69.331
flat angles C4'-P-C4' energy: -80.677
flat angles P-C4'-P energy: -53.365
tors. eta vs tors. theta energy: -98.743
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: 2, replica: 9
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1292.826845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.826845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.653738 (E_RNA)
where:
Base-Base interactions energy: -953.413
where: short stacking energy: -365.715
Base-Backbone interact. energy: -1.041
local terms energy: -344.199829
where:
bonds (distance) C4'-P energy: -65.017
bonds (distance) P-C4' energy: -54.059
flat angles C4'-P-C4' energy: -75.725
flat angles P-C4'-P energy: -57.356
tors. eta vs tors. theta energy: -92.043
Dist. restrs. and SS energy: 5.827 (S_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: 125
Temperature: 1.000000
Total energy: -1260.187211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.187211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.913870 (E_RNA)
where:
Base-Base interactions energy: -904.522
where: short stacking energy: -352.938
Base-Backbone interact. energy: -2.922
local terms energy: -363.469592
where:
bonds (distance) C4'-P energy: -66.440
bonds (distance) P-C4' energy: -82.105
flat angles C4'-P-C4' energy: -72.491
flat angles P-C4'-P energy: -53.745
tors. eta vs tors. theta energy: -88.688
Dist. restrs. and SS energy: 10.727 (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: 7
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1197.945818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.945818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.401597 (E_RNA)
where:
Base-Base interactions energy: -851.112
where: short stacking energy: -337.193
Base-Backbone interact. energy: -2.119
local terms energy: -348.170872
where:
bonds (distance) C4'-P energy: -60.422
bonds (distance) P-C4' energy: -65.034
flat angles C4'-P-C4' energy: -81.139
flat angles P-C4'-P energy: -48.939
tors. eta vs tors. theta energy: -92.636
Dist. restrs. and SS energy: 3.456 (S_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: 125
Temperature: 1.100000
Total energy: -1182.119747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.119747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.236410 (E_RNA)
where:
Base-Base interactions energy: -834.199
where: short stacking energy: -323.859
Base-Backbone interact. energy: -1.714
local terms energy: -351.323593
where:
bonds (distance) C4'-P energy: -56.691
bonds (distance) P-C4' energy: -73.270
flat angles C4'-P-C4' energy: -68.502
flat angles P-C4'-P energy: -56.514
tors. eta vs tors. theta energy: -96.347
Dist. restrs. and SS energy: 5.117 (S_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: 125
Temperature: 1.150000
Total energy: -1179.902752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.215729 (E_RNA)
where:
Base-Base interactions energy: -855.973
where: short stacking energy: -325.445
Base-Backbone interact. energy: -3.529
local terms energy: -325.714017
where:
bonds (distance) C4'-P energy: -62.532
bonds (distance) P-C4' energy: -71.043
flat angles C4'-P-C4' energy: -74.657
flat angles P-C4'-P energy: -31.364
tors. eta vs tors. theta energy: -86.119
Dist. restrs. and SS energy: 5.313 (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: 125
Temperature: 1.200000
Total energy: -1047.525623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.525623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.519744 (E_RNA)
where:
Base-Base interactions energy: -753.704
where: short stacking energy: -297.782
Base-Backbone interact. energy: -2.650
local terms energy: -302.166227
where:
bonds (distance) C4'-P energy: -48.175
bonds (distance) P-C4' energy: -72.695
flat angles C4'-P-C4' energy: -70.056
flat angles P-C4'-P energy: -36.960
tors. eta vs tors. theta energy: -74.280
Dist. restrs. and SS energy: 10.994 (S_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: 125
Temperature: 1.250000
Total energy: -1023.851499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.851499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.431502 (E_RNA)
where:
Base-Base interactions energy: -731.450
where: short stacking energy: -299.448
Base-Backbone interact. energy: -1.529
local terms energy: -304.452355
where:
bonds (distance) C4'-P energy: -53.668
bonds (distance) P-C4' energy: -67.997
flat angles C4'-P-C4' energy: -63.860
flat angles P-C4'-P energy: -38.900
tors. eta vs tors. theta energy: -80.027
Dist. restrs. and SS energy: 13.580 (S_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: 125
Temperature: 1.300000
Total energy: -918.291058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.291058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.964770 (E_RNA)
where:
Base-Base interactions energy: -676.190
where: short stacking energy: -267.676
Base-Backbone interact. energy: 2.391
local terms energy: -263.165497
where:
bonds (distance) C4'-P energy: -45.268
bonds (distance) P-C4' energy: -65.520
flat angles C4'-P-C4' energy: -58.491
flat angles P-C4'-P energy: -30.526
tors. eta vs tors. theta energy: -63.360
Dist. restrs. and SS energy: 18.674 (S_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: 125
Temperature: 1.350000
Total energy: -858.925344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.925344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.104561 (E_RNA)
where:
Base-Base interactions energy: -608.147
where: short stacking energy: -233.192
Base-Backbone interact. energy: 8.937
local terms energy: -276.895074
where:
bonds (distance) C4'-P energy: -60.637
bonds (distance) P-C4' energy: -60.370
flat angles C4'-P-C4' energy: -61.268
flat angles P-C4'-P energy: -45.312
tors. eta vs tors. theta energy: -49.307
Dist. restrs. and SS energy: 17.179 (S_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: 126
Temperature: 0.900000
Total energy: -1338.793409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.793409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.614652 (E_RNA)
where:
Base-Base interactions energy: -954.011
where: short stacking energy: -376.693
Base-Backbone interact. energy: -1.716
local terms energy: -386.888386
where:
bonds (distance) C4'-P energy: -73.191
bonds (distance) P-C4' energy: -75.273
flat angles C4'-P-C4' energy: -84.257
flat angles P-C4'-P energy: -51.301
tors. eta vs tors. theta energy: -102.866
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: 2, replica: 9
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1277.730953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.730953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.217346 (E_RNA)
where:
Base-Base interactions energy: -935.644
where: short stacking energy: -351.760
Base-Backbone interact. energy: 0.073
local terms energy: -344.646579
where:
bonds (distance) C4'-P energy: -69.681
bonds (distance) P-C4' energy: -55.909
flat angles C4'-P-C4' energy: -66.362
flat angles P-C4'-P energy: -62.310
tors. eta vs tors. theta energy: -90.384
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: 3, replica: 7
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1233.388354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.388354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.267852 (E_RNA)
where:
Base-Base interactions energy: -878.755
where: short stacking energy: -351.180
Base-Backbone interact. energy: -0.967
local terms energy: -359.545473
where:
bonds (distance) C4'-P energy: -64.232
bonds (distance) P-C4' energy: -66.310
flat angles C4'-P-C4' energy: -81.977
flat angles P-C4'-P energy: -55.341
tors. eta vs tors. theta energy: -91.685
Dist. restrs. and SS energy: 5.879 (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: 6
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1240.434443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.434443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.756184 (E_RNA)
where:
Base-Base interactions energy: -887.470
where: short stacking energy: -362.649
Base-Backbone interact. energy: -3.460
local terms energy: -353.826746
where:
bonds (distance) C4'-P energy: -60.936
bonds (distance) P-C4' energy: -66.676
flat angles C4'-P-C4' energy: -78.109
flat angles P-C4'-P energy: -51.065
tors. eta vs tors. theta energy: -97.041
Dist. restrs. and SS energy: 4.322 (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: 5
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1215.191004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.191004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.814941 (E_RNA)
where:
Base-Base interactions energy: -886.515
where: short stacking energy: -354.031
Base-Backbone interact. energy: -0.502
local terms energy: -328.797951
where:
bonds (distance) C4'-P energy: -54.766
bonds (distance) P-C4' energy: -59.167
flat angles C4'-P-C4' energy: -75.103
flat angles P-C4'-P energy: -40.884
tors. eta vs tors. theta energy: -98.878
Dist. restrs. and SS energy: 0.624 (S_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: 126
Temperature: 1.150000
Total energy: -1142.641650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.641650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.841369 (E_RNA)
where:
Base-Base interactions energy: -817.692
where: short stacking energy: -316.060
Base-Backbone interact. energy: 4.065
local terms energy: -335.214630
where:
bonds (distance) C4'-P energy: -59.429
bonds (distance) P-C4' energy: -68.208
flat angles C4'-P-C4' energy: -74.294
flat angles P-C4'-P energy: -48.609
tors. eta vs tors. theta energy: -84.674
Dist. restrs. and SS energy: 6.200 (S_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: 126
Temperature: 1.200000
Total energy: -1046.859873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.859873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.048449 (E_RNA)
where:
Base-Base interactions energy: -743.959
where: short stacking energy: -296.661
Base-Backbone interact. energy: 0.127
local terms energy: -309.216194
where:
bonds (distance) C4'-P energy: -52.918
bonds (distance) P-C4' energy: -74.779
flat angles C4'-P-C4' energy: -65.390
flat angles P-C4'-P energy: -36.322
tors. eta vs tors. theta energy: -79.808
Dist. restrs. and SS energy: 6.189 (S_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: 126
Temperature: 1.250000
Total energy: -1030.561081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.561081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.983977 (E_RNA)
where:
Base-Base interactions energy: -729.313
where: short stacking energy: -279.519
Base-Backbone interact. energy: -0.460
local terms energy: -305.211508
where:
bonds (distance) C4'-P energy: -59.471
bonds (distance) P-C4' energy: -61.998
flat angles C4'-P-C4' energy: -69.519
flat angles P-C4'-P energy: -41.612
tors. eta vs tors. theta energy: -72.612
Dist. restrs. and SS energy: 4.423 (S_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: 126
Temperature: 1.300000
Total energy: -915.878122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.878122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.311825 (E_RNA)
where:
Base-Base interactions energy: -652.115
where: short stacking energy: -261.784
Base-Backbone interact. energy: 0.203
local terms energy: -279.399826
where:
bonds (distance) C4'-P energy: -70.195
bonds (distance) P-C4' energy: -55.846
flat angles C4'-P-C4' energy: -52.798
flat angles P-C4'-P energy: -30.544
tors. eta vs tors. theta energy: -70.018
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: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -846.204209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.983478 (E_RNA)
where:
Base-Base interactions energy: -601.240
where: short stacking energy: -247.243
Base-Backbone interact. energy: 3.329
local terms energy: -270.072947
where:
bonds (distance) C4'-P energy: -57.118
bonds (distance) P-C4' energy: -46.997
flat angles C4'-P-C4' energy: -63.136
flat angles P-C4'-P energy: -40.733
tors. eta vs tors. theta energy: -62.090
Dist. restrs. and SS energy: 21.779 (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: 10
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1318.392964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.392964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.405771 (E_RNA)
where:
Base-Base interactions energy: -929.684
where: short stacking energy: -378.462
Base-Backbone interact. energy: -0.262
local terms energy: -391.459824
where:
bonds (distance) C4'-P energy: -78.481
bonds (distance) P-C4' energy: -69.325
flat angles C4'-P-C4' energy: -82.648
flat angles P-C4'-P energy: -57.093
tors. eta vs tors. theta energy: -103.913
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: 2, replica: 9
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1286.019240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.806435 (E_RNA)
where:
Base-Base interactions energy: -928.454
where: short stacking energy: -356.550
Base-Backbone interact. energy: -1.226
local terms energy: -362.126354
where:
bonds (distance) C4'-P energy: -59.183
bonds (distance) P-C4' energy: -81.464
flat angles C4'-P-C4' energy: -81.329
flat angles P-C4'-P energy: -49.295
tors. eta vs tors. theta energy: -90.855
Dist. restrs. and SS energy: 5.787 (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: 7
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1263.691456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.987547 (E_RNA)
where:
Base-Base interactions energy: -908.152
where: short stacking energy: -366.545
Base-Backbone interact. energy: -0.616
local terms energy: -357.219577
where:
bonds (distance) C4'-P energy: -68.115
bonds (distance) P-C4' energy: -56.083
flat angles C4'-P-C4' energy: -77.137
flat angles P-C4'-P energy: -52.325
tors. eta vs tors. theta energy: -103.560
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: 4, replica: 5
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1248.154326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.154326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.497412 (E_RNA)
where:
Base-Base interactions energy: -889.346
where: short stacking energy: -348.452
Base-Backbone interact. energy: 8.298
local terms energy: -368.449739
where:
bonds (distance) C4'-P energy: -68.773
bonds (distance) P-C4' energy: -70.284
flat angles C4'-P-C4' energy: -79.455
flat angles P-C4'-P energy: -55.977
tors. eta vs tors. theta energy: -93.961
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: 5, replica: 6
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1206.719102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.719102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.500916 (E_RNA)
where:
Base-Base interactions energy: -879.437
where: short stacking energy: -350.208
Base-Backbone interact. energy: 0.713
local terms energy: -334.777046
where:
bonds (distance) C4'-P energy: -51.977
bonds (distance) P-C4' energy: -62.311
flat angles C4'-P-C4' energy: -77.502
flat angles P-C4'-P energy: -54.067
tors. eta vs tors. theta energy: -88.920
Dist. restrs. and SS energy: 6.782 (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: 8
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1132.901149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.698498 (E_RNA)
where:
Base-Base interactions energy: -829.312
where: short stacking energy: -288.632
Base-Backbone interact. energy: -1.497
local terms energy: -308.889157
where:
bonds (distance) C4'-P energy: -63.480
bonds (distance) P-C4' energy: -60.463
flat angles C4'-P-C4' energy: -62.297
flat angles P-C4'-P energy: -44.244
tors. eta vs tors. theta energy: -78.404
Dist. restrs. and SS energy: 6.797 (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: 4
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1083.247657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.247657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.386206 (E_RNA)
where:
Base-Base interactions energy: -751.622
where: short stacking energy: -295.292
Base-Backbone interact. energy: -1.523
local terms energy: -339.241422
where:
bonds (distance) C4'-P energy: -70.640
bonds (distance) P-C4' energy: -72.838
flat angles C4'-P-C4' energy: -67.876
flat angles P-C4'-P energy: -44.329
tors. eta vs tors. theta energy: -83.558
Dist. restrs. and SS energy: 9.139 (S_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: 127
Temperature: 1.250000
Total energy: -1062.443586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.443586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.063099 (E_RNA)
where:
Base-Base interactions energy: -758.432
where: short stacking energy: -278.395
Base-Backbone interact. energy: -1.302
local terms energy: -307.328951
where:
bonds (distance) C4'-P energy: -42.084
bonds (distance) P-C4' energy: -73.714
flat angles C4'-P-C4' energy: -70.276
flat angles P-C4'-P energy: -46.941
tors. eta vs tors. theta energy: -74.314
Dist. restrs. and SS energy: 4.620 (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: 2
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -970.941494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.941494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.057817 (E_RNA)
where:
Base-Base interactions energy: -715.097
where: short stacking energy: -274.105
Base-Backbone interact. energy: 5.157
local terms energy: -274.118456
where:
bonds (distance) C4'-P energy: -51.969
bonds (distance) P-C4' energy: -58.975
flat angles C4'-P-C4' energy: -64.413
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -74.365
Dist. restrs. and SS energy: 13.116 (S_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: 127
Temperature: 1.350000
Total energy: -824.196974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.196974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.825639 (E_RNA)
where:
Base-Base interactions energy: -582.191
where: short stacking energy: -227.621
Base-Backbone interact. energy: 2.594
local terms energy: -276.228661
where:
bonds (distance) C4'-P energy: -56.362
bonds (distance) P-C4' energy: -48.797
flat angles C4'-P-C4' energy: -69.450
flat angles P-C4'-P energy: -39.030
tors. eta vs tors. theta energy: -62.589
Dist. restrs. and SS energy: 31.629 (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: 10
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1331.695483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.695483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.723404 (E_RNA)
where:
Base-Base interactions energy: -967.705
where: short stacking energy: -397.777
Base-Backbone interact. energy: 0.044
local terms energy: -369.062213
where:
bonds (distance) C4'-P energy: -64.123
bonds (distance) P-C4' energy: -63.366
flat angles C4'-P-C4' energy: -81.487
flat angles P-C4'-P energy: -56.633
tors. eta vs tors. theta energy: -103.453
Dist. restrs. and SS energy: 5.028 (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: 9
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1293.004647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.004647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.186565 (E_RNA)
where:
Base-Base interactions energy: -939.850
where: short stacking energy: -364.008
Base-Backbone interact. energy: -2.910
local terms energy: -356.426194
where:
bonds (distance) C4'-P energy: -63.536
bonds (distance) P-C4' energy: -72.677
flat angles C4'-P-C4' energy: -73.372
flat angles P-C4'-P energy: -52.477
tors. eta vs tors. theta energy: -94.364
Dist. restrs. and SS energy: 6.182 (S_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: 128
Temperature: 1.000000
Total energy: -1258.655997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.655997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.633487 (E_RNA)
where:
Base-Base interactions energy: -874.247
where: short stacking energy: -344.349
Base-Backbone interact. energy: -0.339
local terms energy: -388.047081
where:
bonds (distance) C4'-P energy: -66.035
bonds (distance) P-C4' energy: -81.936
flat angles C4'-P-C4' energy: -86.614
flat angles P-C4'-P energy: -56.759
tors. eta vs tors. theta energy: -96.703
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: 4, replica: 5
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1243.337126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.337126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.519664 (E_RNA)
where:
Base-Base interactions energy: -898.987
where: short stacking energy: -345.964
Base-Backbone interact. energy: 5.290
local terms energy: -350.823375
where:
bonds (distance) C4'-P energy: -69.709
bonds (distance) P-C4' energy: -61.917
flat angles C4'-P-C4' energy: -74.000
flat angles P-C4'-P energy: -56.558
tors. eta vs tors. theta energy: -88.640
Dist. restrs. and SS energy: 1.183 (S_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: 128
Temperature: 1.100000
Total energy: -1225.512758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.512758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.673970 (E_RNA)
where:
Base-Base interactions energy: -887.681
where: short stacking energy: -352.395
Base-Backbone interact. energy: -2.470
local terms energy: -340.523601
where:
bonds (distance) C4'-P energy: -61.176
bonds (distance) P-C4' energy: -66.868
flat angles C4'-P-C4' energy: -71.170
flat angles P-C4'-P energy: -50.078
tors. eta vs tors. theta energy: -91.232
Dist. restrs. and SS energy: 5.161 (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: 8
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1130.008219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.008219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.696441 (E_RNA)
where:
Base-Base interactions energy: -823.078
where: short stacking energy: -318.351
Base-Backbone interact. energy: -0.802
local terms energy: -311.816683
where:
bonds (distance) C4'-P energy: -45.122
bonds (distance) P-C4' energy: -63.514
flat angles C4'-P-C4' energy: -68.900
flat angles P-C4'-P energy: -50.786
tors. eta vs tors. theta energy: -83.494
Dist. restrs. and SS energy: 5.688 (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: 1
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1074.874238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.874238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.797871 (E_RNA)
where:
Base-Base interactions energy: -797.198
where: short stacking energy: -313.730
Base-Backbone interact. energy: -1.723
local terms energy: -282.877327
where:
bonds (distance) C4'-P energy: -56.226
bonds (distance) P-C4' energy: -48.118
flat angles C4'-P-C4' energy: -73.188
flat angles P-C4'-P energy: -34.870
tors. eta vs tors. theta energy: -70.475
Dist. restrs. and SS energy: 6.924 (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: 4
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -1034.752260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.752260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.629385 (E_RNA)
where:
Base-Base interactions energy: -748.538
where: short stacking energy: -307.201
Base-Backbone interact. energy: -0.621
local terms energy: -296.470114
where:
bonds (distance) C4'-P energy: -52.585
bonds (distance) P-C4' energy: -61.441
flat angles C4'-P-C4' energy: -52.524
flat angles P-C4'-P energy: -44.440
tors. eta vs tors. theta energy: -85.480
Dist. restrs. and SS energy: 10.877 (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: 128
Temperature: 1.300000
Total energy: -896.842633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.842633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.950052 (E_RNA)
where:
Base-Base interactions energy: -641.784
where: short stacking energy: -246.948
Base-Backbone interact. energy: 1.911
local terms energy: -273.077657
where:
bonds (distance) C4'-P energy: -44.688
bonds (distance) P-C4' energy: -57.443
flat angles C4'-P-C4' energy: -61.750
flat angles P-C4'-P energy: -44.367
tors. eta vs tors. theta energy: -64.830
Dist. restrs. and SS energy: 16.107 (S_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: 128
Temperature: 1.350000
Total energy: -916.597418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.597418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.077821 (E_RNA)
where:
Base-Base interactions energy: -652.948
where: short stacking energy: -265.372
Base-Backbone interact. energy: -2.351
local terms energy: -285.778970
where:
bonds (distance) C4'-P energy: -58.838
bonds (distance) P-C4' energy: -53.747
flat angles C4'-P-C4' energy: -60.711
flat angles P-C4'-P energy: -45.189
tors. eta vs tors. theta energy: -67.295
Dist. restrs. and SS energy: 24.480 (S_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: 129
Temperature: 0.900000
Total energy: -1318.209822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.209822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.975228 (E_RNA)
where:
Base-Base interactions energy: -919.357
where: short stacking energy: -366.045
Base-Backbone interact. energy: 3.081
local terms energy: -405.698881
where:
bonds (distance) C4'-P energy: -77.158
bonds (distance) P-C4' energy: -75.360
flat angles C4'-P-C4' energy: -86.634
flat angles P-C4'-P energy: -61.377
tors. eta vs tors. theta energy: -105.169
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: 2, replica: 9
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1311.076827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.076827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.932574 (E_RNA)
where:
Base-Base interactions energy: -942.982
where: short stacking energy: -372.993
Base-Backbone interact. energy: -1.144
local terms energy: -373.806926
where:
bonds (distance) C4'-P energy: -68.431
bonds (distance) P-C4' energy: -72.848
flat angles C4'-P-C4' energy: -71.172
flat angles P-C4'-P energy: -56.389
tors. eta vs tors. theta energy: -104.967
Dist. restrs. and SS energy: 6.856 (S_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: 129
Temperature: 1.000000
Total energy: -1240.057701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.057701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.526668 (E_RNA)
where:
Base-Base interactions energy: -865.715
where: short stacking energy: -362.756
Base-Backbone interact. energy: -0.640
local terms energy: -377.171943
where:
bonds (distance) C4'-P energy: -73.655
bonds (distance) P-C4' energy: -70.561
flat angles C4'-P-C4' energy: -87.332
flat angles P-C4'-P energy: -50.412
tors. eta vs tors. theta energy: -95.211
Dist. restrs. and SS energy: 3.469 (S_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: 129
Temperature: 1.050000
Total energy: -1253.632308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.632308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.899772 (E_RNA)
where:
Base-Base interactions energy: -913.827
where: short stacking energy: -345.678
Base-Backbone interact. energy: -1.691
local terms energy: -344.382497
where:
bonds (distance) C4'-P energy: -72.956
bonds (distance) P-C4' energy: -59.506
flat angles C4'-P-C4' energy: -69.279
flat angles P-C4'-P energy: -46.215
tors. eta vs tors. theta energy: -96.426
Dist. restrs. and SS energy: 6.267 (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: 5
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1209.499906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.499906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.578204 (E_RNA)
where:
Base-Base interactions energy: -882.004
where: short stacking energy: -341.453
Base-Backbone interact. energy: -1.738
local terms energy: -330.836109
where:
bonds (distance) C4'-P energy: -69.711
bonds (distance) P-C4' energy: -60.483
flat angles C4'-P-C4' energy: -72.417
flat angles P-C4'-P energy: -40.294
tors. eta vs tors. theta energy: -87.931
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: 8
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1150.675467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.675467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.011490 (E_RNA)
where:
Base-Base interactions energy: -805.170
where: short stacking energy: -300.085
Base-Backbone interact. energy: 1.283
local terms energy: -353.124367
where:
bonds (distance) C4'-P energy: -69.119
bonds (distance) P-C4' energy: -74.647
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -54.694
tors. eta vs tors. theta energy: -78.332
Dist. restrs. and SS energy: 6.336 (S_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: 129
Temperature: 1.200000
Total energy: -1085.715540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.715540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.245421 (E_RNA)
where:
Base-Base interactions energy: -787.644
where: short stacking energy: -292.929
Base-Backbone interact. energy: -0.844
local terms energy: -307.757274
where:
bonds (distance) C4'-P energy: -52.491
bonds (distance) P-C4' energy: -63.693
flat angles C4'-P-C4' energy: -72.499
flat angles P-C4'-P energy: -44.042
tors. eta vs tors. theta energy: -75.031
Dist. restrs. and SS energy: 10.530 (S_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: 129
Temperature: 1.250000
Total energy: -1019.840363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.840363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.756736 (E_RNA)
where:
Base-Base interactions energy: -728.695
where: short stacking energy: -285.470
Base-Backbone interact. energy: 0.792
local terms energy: -303.854271
where:
bonds (distance) C4'-P energy: -65.169
bonds (distance) P-C4' energy: -68.501
flat angles C4'-P-C4' energy: -55.232
flat angles P-C4'-P energy: -44.459
tors. eta vs tors. theta energy: -70.493
Dist. restrs. and SS energy: 11.916 (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: 3
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -902.227843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.227843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.672589 (E_RNA)
where:
Base-Base interactions energy: -654.945
where: short stacking energy: -263.726
Base-Backbone interact. energy: 3.435
local terms energy: -278.163017
where:
bonds (distance) C4'-P energy: -56.218
bonds (distance) P-C4' energy: -63.487
flat angles C4'-P-C4' energy: -55.681
flat angles P-C4'-P energy: -39.572
tors. eta vs tors. theta energy: -63.205
Dist. restrs. and SS energy: 27.445 (S_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: 129
Temperature: 1.350000
Total energy: -922.452019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.452019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.510727 (E_RNA)
where:
Base-Base interactions energy: -639.113
where: short stacking energy: -274.685
Base-Backbone interact. energy: -3.150
local terms energy: -303.247193
where:
bonds (distance) C4'-P energy: -57.267
bonds (distance) P-C4' energy: -62.589
flat angles C4'-P-C4' energy: -69.707
flat angles P-C4'-P energy: -37.078
tors. eta vs tors. theta energy: -76.605
Dist. restrs. and SS energy: 23.059 (S_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: 130
Temperature: 0.900000
Total energy: -1350.255707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.255707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.497681 (E_RNA)
where:
Base-Base interactions energy: -974.126
where: short stacking energy: -401.852
Base-Backbone interact. energy: -2.351
local terms energy: -379.021109
where:
bonds (distance) C4'-P energy: -66.477
bonds (distance) P-C4' energy: -74.739
flat angles C4'-P-C4' energy: -82.176
flat angles P-C4'-P energy: -51.729
tors. eta vs tors. theta energy: -103.900
Dist. restrs. and SS energy: 5.242 (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: 9
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1293.049379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.049379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.724764 (E_RNA)
where:
Base-Base interactions energy: -936.011
where: short stacking energy: -373.818
Base-Backbone interact. energy: -1.860
local terms energy: -358.853406
where:
bonds (distance) C4'-P energy: -77.251
bonds (distance) P-C4' energy: -61.967
flat angles C4'-P-C4' energy: -74.914
flat angles P-C4'-P energy: -46.640
tors. eta vs tors. theta energy: -98.080
Dist. restrs. and SS energy: 3.675 (S_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: 130
Temperature: 1.000000
Total energy: -1302.938119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.938119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.541027 (E_RNA)
where:
Base-Base interactions energy: -950.227
where: short stacking energy: -374.008
Base-Backbone interact. energy: -1.446
local terms energy: -360.868285
where:
bonds (distance) C4'-P energy: -69.312
bonds (distance) P-C4' energy: -68.531
flat angles C4'-P-C4' energy: -74.847
flat angles P-C4'-P energy: -52.440
tors. eta vs tors. theta energy: -95.737
Dist. restrs. and SS energy: 9.603 (S_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: 130
Temperature: 1.050000
Total energy: -1206.926343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.926343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.649528 (E_RNA)
where:
Base-Base interactions energy: -870.849
where: short stacking energy: -346.316
Base-Backbone interact. energy: -0.635
local terms energy: -339.165103
where:
bonds (distance) C4'-P energy: -66.790
bonds (distance) P-C4' energy: -53.318
flat angles C4'-P-C4' energy: -76.462
flat angles P-C4'-P energy: -45.748
tors. eta vs tors. theta energy: -96.847
Dist. restrs. and SS energy: 3.723 (S_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: 130
Temperature: 1.100000
Total energy: -1217.769983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.769983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.261362 (E_RNA)
where:
Base-Base interactions energy: -861.634
where: short stacking energy: -340.104
Base-Backbone interact. energy: -1.055
local terms energy: -357.572796
where:
bonds (distance) C4'-P energy: -67.534
bonds (distance) P-C4' energy: -75.140
flat angles C4'-P-C4' energy: -70.310
flat angles P-C4'-P energy: -44.654
tors. eta vs tors. theta energy: -99.935
Dist. restrs. and SS energy: 2.491 (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: 8
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1128.862489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.862489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.580863 (E_RNA)
where:
Base-Base interactions energy: -825.661
where: short stacking energy: -336.817
Base-Backbone interact. energy: 0.587
local terms energy: -315.507440
where:
bonds (distance) C4'-P energy: -52.700
bonds (distance) P-C4' energy: -65.933
flat angles C4'-P-C4' energy: -67.530
flat angles P-C4'-P energy: -43.737
tors. eta vs tors. theta energy: -85.607
Dist. restrs. and SS energy: 11.718 (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: 130
Temperature: 1.200000
Total energy: -1073.644793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.644793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.361340 (E_RNA)
where:
Base-Base interactions energy: -778.705
where: short stacking energy: -297.445
Base-Backbone interact. energy: -1.374
local terms energy: -302.282264
where:
bonds (distance) C4'-P energy: -62.450
bonds (distance) P-C4' energy: -42.657
flat angles C4'-P-C4' energy: -66.013
flat angles P-C4'-P energy: -50.050
tors. eta vs tors. theta energy: -81.111
Dist. restrs. and SS energy: 8.717 (S_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: 130
Temperature: 1.250000
Total energy: -997.775550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.775550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.868642 (E_RNA)
where:
Base-Base interactions energy: -707.921
where: short stacking energy: -284.648
Base-Backbone interact. energy: -0.095
local terms energy: -307.852700
where:
bonds (distance) C4'-P energy: -71.269
bonds (distance) P-C4' energy: -59.040
flat angles C4'-P-C4' energy: -68.256
flat angles P-C4'-P energy: -40.349
tors. eta vs tors. theta energy: -68.939
Dist. restrs. and SS energy: 18.093 (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: 2
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -946.374295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.374295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.664070 (E_RNA)
where:
Base-Base interactions energy: -686.295
where: short stacking energy: -269.341
Base-Backbone interact. energy: -2.052
local terms energy: -277.316254
where:
bonds (distance) C4'-P energy: -54.381
bonds (distance) P-C4' energy: -57.446
flat angles C4'-P-C4' energy: -64.501
flat angles P-C4'-P energy: -38.803
tors. eta vs tors. theta energy: -62.185
Dist. restrs. and SS energy: 19.290 (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: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -875.136957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.136957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.160229 (E_RNA)
where:
Base-Base interactions energy: -655.825
where: short stacking energy: -255.335
Base-Backbone interact. energy: -0.807
local terms energy: -243.528594
where:
bonds (distance) C4'-P energy: -46.137
bonds (distance) P-C4' energy: -44.318
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -32.677
tors. eta vs tors. theta energy: -59.711
Dist. restrs. and SS energy: 25.023 (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: 10
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1347.011574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.606008 (E_RNA)
where:
Base-Base interactions energy: -965.728
where: short stacking energy: -391.745
Base-Backbone interact. energy: -0.463
local terms energy: -383.414655
where:
bonds (distance) C4'-P energy: -63.947
bonds (distance) P-C4' energy: -67.709
flat angles C4'-P-C4' energy: -84.727
flat angles P-C4'-P energy: -54.407
tors. eta vs tors. theta energy: -112.625
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: 2, replica: 6
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1328.597759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.597759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.567928 (E_RNA)
where:
Base-Base interactions energy: -979.328
where: short stacking energy: -378.687
Base-Backbone interact. energy: 0.285
local terms energy: -356.525419
where:
bonds (distance) C4'-P energy: -63.683
bonds (distance) P-C4' energy: -79.239
flat angles C4'-P-C4' energy: -69.651
flat angles P-C4'-P energy: -47.866
tors. eta vs tors. theta energy: -96.086
Dist. restrs. and SS energy: 6.970 (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: 9
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1261.796100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.796100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.782254 (E_RNA)
where:
Base-Base interactions energy: -918.171
where: short stacking energy: -353.347
Base-Backbone interact. energy: 2.508
local terms energy: -349.119758
where:
bonds (distance) C4'-P energy: -66.259
bonds (distance) P-C4' energy: -53.378
flat angles C4'-P-C4' energy: -78.242
flat angles P-C4'-P energy: -54.555
tors. eta vs tors. theta energy: -96.686
Dist. restrs. and SS energy: 2.986 (S_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: 131
Temperature: 1.050000
Total energy: -1204.712394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.135523 (E_RNA)
where:
Base-Base interactions energy: -846.244
where: short stacking energy: -334.933
Base-Backbone interact. energy: -1.801
local terms energy: -358.090368
where:
bonds (distance) C4'-P energy: -59.688
bonds (distance) P-C4' energy: -74.431
flat angles C4'-P-C4' energy: -80.256
flat angles P-C4'-P energy: -47.044
tors. eta vs tors. theta energy: -96.672
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: 5, replica: 5
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1223.942619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.942619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.501474 (E_RNA)
where:
Base-Base interactions energy: -882.246
where: short stacking energy: -361.258
Base-Backbone interact. energy: -2.457
local terms energy: -341.798748
where:
bonds (distance) C4'-P energy: -68.557
bonds (distance) P-C4' energy: -55.634
flat angles C4'-P-C4' energy: -63.855
flat angles P-C4'-P energy: -55.143
tors. eta vs tors. theta energy: -98.609
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: 6, replica: 8
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1137.642992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.642992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.888611 (E_RNA)
where:
Base-Base interactions energy: -822.421
where: short stacking energy: -318.286
Base-Backbone interact. energy: -3.507
local terms energy: -317.959875
where:
bonds (distance) C4'-P energy: -52.012
bonds (distance) P-C4' energy: -69.258
flat angles C4'-P-C4' energy: -71.097
flat angles P-C4'-P energy: -46.782
tors. eta vs tors. theta energy: -78.811
Dist. restrs. and SS energy: 6.246 (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: 1
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1082.012254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.012254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.603753 (E_RNA)
where:
Base-Base interactions energy: -780.196
where: short stacking energy: -285.282
Base-Backbone interact. energy: 0.706
local terms energy: -308.113091
where:
bonds (distance) C4'-P energy: -64.638
bonds (distance) P-C4' energy: -69.618
flat angles C4'-P-C4' energy: -70.451
flat angles P-C4'-P energy: -32.565
tors. eta vs tors. theta energy: -70.841
Dist. restrs. and SS energy: 5.591 (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: 4
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -1018.145284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.145284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.810449 (E_RNA)
where:
Base-Base interactions energy: -731.437
where: short stacking energy: -278.307
Base-Backbone interact. energy: 0.258
local terms energy: -296.631554
where:
bonds (distance) C4'-P energy: -54.462
bonds (distance) P-C4' energy: -63.374
flat angles C4'-P-C4' energy: -59.624
flat angles P-C4'-P energy: -41.668
tors. eta vs tors. theta energy: -77.503
Dist. restrs. and SS energy: 9.665 (S_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: 131
Temperature: 1.300000
Total energy: -922.618361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.618361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.055413 (E_RNA)
where:
Base-Base interactions energy: -642.478
where: short stacking energy: -263.787
Base-Backbone interact. energy: 2.637
local terms energy: -299.215066
where:
bonds (distance) C4'-P energy: -70.988
bonds (distance) P-C4' energy: -53.103
flat angles C4'-P-C4' energy: -64.267
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -68.045
Dist. restrs. and SS energy: 16.437 (S_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: 131
Temperature: 1.350000
Total energy: -875.213221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.213221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.544580 (E_RNA)
where:
Base-Base interactions energy: -644.090
where: short stacking energy: -254.379
Base-Backbone interact. energy: -1.954
local terms energy: -259.500387
where:
bonds (distance) C4'-P energy: -39.764
bonds (distance) P-C4' energy: -69.335
flat angles C4'-P-C4' energy: -56.786
flat angles P-C4'-P energy: -39.460
tors. eta vs tors. theta energy: -54.155
Dist. restrs. and SS energy: 30.331 (S_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: 132
Temperature: 0.900000
Total energy: -1322.437358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.437358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.155112 (E_RNA)
where:
Base-Base interactions energy: -952.781
where: short stacking energy: -375.266
Base-Backbone interact. energy: 1.943
local terms energy: -376.317808
where:
bonds (distance) C4'-P energy: -72.954
bonds (distance) P-C4' energy: -64.228
flat angles C4'-P-C4' energy: -84.325
flat angles P-C4'-P energy: -62.789
tors. eta vs tors. theta energy: -92.022
Dist. restrs. and SS energy: 4.718 (S_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: 132
Temperature: 0.950000
Total energy: -1348.635377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.635377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.473403 (E_RNA)
where:
Base-Base interactions energy: -975.123
where: short stacking energy: -376.698
Base-Backbone interact. energy: -2.767
local terms energy: -377.583413
where:
bonds (distance) C4'-P energy: -67.037
bonds (distance) P-C4' energy: -73.099
flat angles C4'-P-C4' energy: -79.833
flat angles P-C4'-P energy: -59.380
tors. eta vs tors. theta energy: -98.234
Dist. restrs. and SS energy: 6.838 (S_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: -1284.614225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.614225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.298458 (E_RNA)
where:
Base-Base interactions energy: -915.133
where: short stacking energy: -371.726
Base-Backbone interact. energy: -2.047
local terms energy: -375.118224
where:
bonds (distance) C4'-P energy: -67.744
bonds (distance) P-C4' energy: -73.300
flat angles C4'-P-C4' energy: -81.433
flat angles P-C4'-P energy: -53.397
tors. eta vs tors. theta energy: -99.244
Dist. restrs. and SS energy: 7.684 (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: 7
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1208.988251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.988251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.411119 (E_RNA)
where:
Base-Base interactions energy: -847.396
where: short stacking energy: -330.433
Base-Backbone interact. energy: -0.361
local terms energy: -363.653882
where:
bonds (distance) C4'-P energy: -69.366
bonds (distance) P-C4' energy: -75.290
flat angles C4'-P-C4' energy: -74.718
flat angles P-C4'-P energy: -59.131
tors. eta vs tors. theta energy: -85.149
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: 5
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1214.793052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.793052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.174043 (E_RNA)
where:
Base-Base interactions energy: -895.485
where: short stacking energy: -353.464
Base-Backbone interact. energy: -1.244
local terms energy: -321.445973
where:
bonds (distance) C4'-P energy: -58.446
bonds (distance) P-C4' energy: -58.160
flat angles C4'-P-C4' energy: -71.314
flat angles P-C4'-P energy: -35.683
tors. eta vs tors. theta energy: -97.843
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: 6, replica: 8
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1125.832443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.832443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.112890 (E_RNA)
where:
Base-Base interactions energy: -806.395
where: short stacking energy: -305.619
Base-Backbone interact. energy: -1.074
local terms energy: -325.643184
where:
bonds (distance) C4'-P energy: -46.355
bonds (distance) P-C4' energy: -68.300
flat angles C4'-P-C4' energy: -82.813
flat angles P-C4'-P energy: -52.716
tors. eta vs tors. theta energy: -75.460
Dist. restrs. and SS energy: 7.280 (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: 4
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1050.476970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.476970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.689195 (E_RNA)
where:
Base-Base interactions energy: -751.414
where: short stacking energy: -303.355
Base-Backbone interact. energy: 0.826
local terms energy: -312.100389
where:
bonds (distance) C4'-P energy: -64.295
bonds (distance) P-C4' energy: -56.078
flat angles C4'-P-C4' energy: -75.507
flat angles P-C4'-P energy: -41.494
tors. eta vs tors. theta energy: -74.727
Dist. restrs. and SS energy: 12.212 (S_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: 132
Temperature: 1.250000
Total energy: -1040.327121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.490245 (E_RNA)
where:
Base-Base interactions energy: -740.720
where: short stacking energy: -276.239
Base-Backbone interact. energy: 0.029
local terms energy: -306.799653
where:
bonds (distance) C4'-P energy: -59.596
bonds (distance) P-C4' energy: -60.812
flat angles C4'-P-C4' energy: -72.304
flat angles P-C4'-P energy: -43.452
tors. eta vs tors. theta energy: -70.635
Dist. restrs. and SS energy: 7.163 (S_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: 132
Temperature: 1.300000
Total energy: -914.582062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.582062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.833591 (E_RNA)
where:
Base-Base interactions energy: -676.727
where: short stacking energy: -243.297
Base-Backbone interact. energy: -0.051
local terms energy: -254.055684
where:
bonds (distance) C4'-P energy: -47.013
bonds (distance) P-C4' energy: -56.490
flat angles C4'-P-C4' energy: -58.248
flat angles P-C4'-P energy: -29.318
tors. eta vs tors. theta energy: -62.986
Dist. restrs. and SS energy: 16.252 (S_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: 132
Temperature: 1.350000
Total energy: -930.709130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.709130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.659779 (E_RNA)
where:
Base-Base interactions energy: -695.447
where: short stacking energy: -272.882
Base-Backbone interact. energy: 11.921
local terms energy: -266.134189
where:
bonds (distance) C4'-P energy: -47.090
bonds (distance) P-C4' energy: -57.250
flat angles C4'-P-C4' energy: -61.110
flat angles P-C4'-P energy: -37.674
tors. eta vs tors. theta energy: -63.010
Dist. restrs. and SS energy: 18.951 (S_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: 133
Temperature: 0.900000
Total energy: -1326.450855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.450855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.425240 (E_RNA)
where:
Base-Base interactions energy: -955.252
where: short stacking energy: -379.177
Base-Backbone interact. energy: -0.337
local terms energy: -373.835818
where:
bonds (distance) C4'-P energy: -70.108
bonds (distance) P-C4' energy: -71.546
flat angles C4'-P-C4' energy: -86.996
flat angles P-C4'-P energy: -54.756
tors. eta vs tors. theta energy: -90.430
Dist. restrs. and SS energy: 2.974 (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: 6
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1324.988165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.988165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.480776 (E_RNA)
where:
Base-Base interactions energy: -962.593
where: short stacking energy: -378.617
Base-Backbone interact. energy: -2.564
local terms energy: -369.324434
where:
bonds (distance) C4'-P energy: -70.980
bonds (distance) P-C4' energy: -73.721
flat angles C4'-P-C4' energy: -74.398
flat angles P-C4'-P energy: -49.356
tors. eta vs tors. theta energy: -100.870
Dist. restrs. and SS energy: 9.493 (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: 9
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1275.159206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.159206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.116825 (E_RNA)
where:
Base-Base interactions energy: -910.286
where: short stacking energy: -356.358
Base-Backbone interact. energy: -2.364
local terms energy: -368.466374
where:
bonds (distance) C4'-P energy: -72.491
bonds (distance) P-C4' energy: -69.529
flat angles C4'-P-C4' energy: -75.888
flat angles P-C4'-P energy: -59.309
tors. eta vs tors. theta energy: -91.249
Dist. restrs. and SS energy: 5.958 (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: 133
Temperature: 1.050000
Total energy: -1221.895281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.895281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.764745 (E_RNA)
where:
Base-Base interactions energy: -879.830
where: short stacking energy: -353.415
Base-Backbone interact. energy: -1.749
local terms energy: -345.186232
where:
bonds (distance) C4'-P energy: -69.206
bonds (distance) P-C4' energy: -69.080
flat angles C4'-P-C4' energy: -69.732
flat angles P-C4'-P energy: -52.278
tors. eta vs tors. theta energy: -84.889
Dist. restrs. and SS energy: 4.869 (S_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: 133
Temperature: 1.100000
Total energy: -1202.690412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.690412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.246490 (E_RNA)
where:
Base-Base interactions energy: -860.630
where: short stacking energy: -342.782
Base-Backbone interact. energy: -0.327
local terms energy: -346.288845
where:
bonds (distance) C4'-P energy: -61.659
bonds (distance) P-C4' energy: -64.952
flat angles C4'-P-C4' energy: -74.907
flat angles P-C4'-P energy: -54.780
tors. eta vs tors. theta energy: -89.991
Dist. restrs. and SS energy: 4.556 (S_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: 133
Temperature: 1.150000
Total energy: -1162.773817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.773817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.023995 (E_RNA)
where:
Base-Base interactions energy: -835.347
where: short stacking energy: -305.263
Base-Backbone interact. energy: 0.883
local terms energy: -333.560129
where:
bonds (distance) C4'-P energy: -65.130
bonds (distance) P-C4' energy: -65.899
flat angles C4'-P-C4' energy: -76.061
flat angles P-C4'-P energy: -50.909
tors. eta vs tors. theta energy: -75.561
Dist. restrs. and SS energy: 5.250 (S_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: 133
Temperature: 1.200000
Total energy: -1072.332558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.332558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.101631 (E_RNA)
where:
Base-Base interactions energy: -756.417
where: short stacking energy: -294.304
Base-Backbone interact. energy: 1.269
local terms energy: -325.953220
where:
bonds (distance) C4'-P energy: -54.541
bonds (distance) P-C4' energy: -68.527
flat angles C4'-P-C4' energy: -71.536
flat angles P-C4'-P energy: -46.417
tors. eta vs tors. theta energy: -84.933
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: 8, replica: 3
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -983.462802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.462802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.436918 (E_RNA)
where:
Base-Base interactions energy: -698.558
where: short stacking energy: -272.594
Base-Backbone interact. energy: -0.865
local terms energy: -294.013378
where:
bonds (distance) C4'-P energy: -65.905
bonds (distance) P-C4' energy: -61.973
flat angles C4'-P-C4' energy: -67.254
flat angles P-C4'-P energy: -36.267
tors. eta vs tors. theta energy: -62.614
Dist. restrs. and SS energy: 9.974 (S_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: -990.544708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.544708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.423398 (E_RNA)
where:
Base-Base interactions energy: -718.179
where: short stacking energy: -266.624
Base-Backbone interact. energy: -1.203
local terms energy: -279.040933
where:
bonds (distance) C4'-P energy: -47.522
bonds (distance) P-C4' energy: -57.077
flat angles C4'-P-C4' energy: -66.273
flat angles P-C4'-P energy: -38.072
tors. eta vs tors. theta energy: -70.097
Dist. restrs. and SS energy: 7.879 (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: 2
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -907.357387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.357387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.568983 (E_RNA)
where:
Base-Base interactions energy: -676.852
where: short stacking energy: -277.029
Base-Backbone interact. energy: -0.342
local terms energy: -251.375348
where:
bonds (distance) C4'-P energy: -58.854
bonds (distance) P-C4' energy: -58.399
flat angles C4'-P-C4' energy: -43.479
flat angles P-C4'-P energy: -29.795
tors. eta vs tors. theta energy: -60.850
Dist. restrs. and SS energy: 21.212 (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: 10
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1341.621558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.621558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.712415 (E_RNA)
where:
Base-Base interactions energy: -958.321
where: short stacking energy: -382.309
Base-Backbone interact. energy: 0.315
local terms energy: -385.706314
where:
bonds (distance) C4'-P energy: -72.215
bonds (distance) P-C4' energy: -78.483
flat angles C4'-P-C4' energy: -84.732
flat angles P-C4'-P energy: -56.894
tors. eta vs tors. theta energy: -93.383
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: 6
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1316.129561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.129561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.236075 (E_RNA)
where:
Base-Base interactions energy: -958.999
where: short stacking energy: -368.384
Base-Backbone interact. energy: 0.480
local terms energy: -364.716814
where:
bonds (distance) C4'-P energy: -69.631
bonds (distance) P-C4' energy: -70.073
flat angles C4'-P-C4' energy: -75.870
flat angles P-C4'-P energy: -55.653
tors. eta vs tors. theta energy: -93.490
Dist. restrs. and SS energy: 7.107 (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: 9
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1294.268767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.268767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.504340 (E_RNA)
where:
Base-Base interactions energy: -921.388
where: short stacking energy: -356.176
Base-Backbone interact. energy: -1.723
local terms energy: -377.393290
where:
bonds (distance) C4'-P energy: -66.854
bonds (distance) P-C4' energy: -68.173
flat angles C4'-P-C4' energy: -81.448
flat angles P-C4'-P energy: -53.585
tors. eta vs tors. theta energy: -107.332
Dist. restrs. and SS energy: 6.236 (S_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: 134
Temperature: 1.050000
Total energy: -1254.074072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.074072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.242277 (E_RNA)
where:
Base-Base interactions energy: -912.268
where: short stacking energy: -356.534
Base-Backbone interact. energy: 1.041
local terms energy: -349.014933
where:
bonds (distance) C4'-P energy: -70.178
bonds (distance) P-C4' energy: -59.325
flat angles C4'-P-C4' energy: -79.009
flat angles P-C4'-P energy: -46.149
tors. eta vs tors. theta energy: -94.354
Dist. restrs. and SS energy: 6.168 (S_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: 134
Temperature: 1.100000
Total energy: -1172.901180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.561008 (E_RNA)
where:
Base-Base interactions energy: -850.678
where: short stacking energy: -346.675
Base-Backbone interact. energy: -0.958
local terms energy: -324.925335
where:
bonds (distance) C4'-P energy: -59.028
bonds (distance) P-C4' energy: -55.990
flat angles C4'-P-C4' energy: -72.156
flat angles P-C4'-P energy: -47.499
tors. eta vs tors. theta energy: -90.252
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: 6, replica: 8
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1153.447231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.447231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.330388 (E_RNA)
where:
Base-Base interactions energy: -846.207
where: short stacking energy: -318.004
Base-Backbone interact. energy: 0.128
local terms energy: -316.251315
where:
bonds (distance) C4'-P energy: -62.661
bonds (distance) P-C4' energy: -54.045
flat angles C4'-P-C4' energy: -74.096
flat angles P-C4'-P energy: -44.525
tors. eta vs tors. theta energy: -80.924
Dist. restrs. and SS energy: 8.883 (S_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: 134
Temperature: 1.200000
Total energy: -1047.082422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.082422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.912306 (E_RNA)
where:
Base-Base interactions energy: -741.345
where: short stacking energy: -279.551
Base-Backbone interact. energy: -2.349
local terms energy: -315.218648
where:
bonds (distance) C4'-P energy: -52.444
bonds (distance) P-C4' energy: -68.561
flat angles C4'-P-C4' energy: -76.376
flat angles P-C4'-P energy: -40.643
tors. eta vs tors. theta energy: -77.196
Dist. restrs. and SS energy: 11.830 (S_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: 134
Temperature: 1.250000
Total energy: -970.551865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.551865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.243939 (E_RNA)
where:
Base-Base interactions energy: -701.671
where: short stacking energy: -285.591
Base-Backbone interact. energy: 2.510
local terms energy: -287.082659
where:
bonds (distance) C4'-P energy: -56.064
bonds (distance) P-C4' energy: -59.633
flat angles C4'-P-C4' energy: -73.198
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -74.302
Dist. restrs. and SS energy: 15.692 (S_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: 134
Temperature: 1.300000
Total energy: -973.357756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.357756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.906960 (E_RNA)
where:
Base-Base interactions energy: -722.089
where: short stacking energy: -293.855
Base-Backbone interact. energy: -1.591
local terms energy: -270.227237
where:
bonds (distance) C4'-P energy: -40.642
bonds (distance) P-C4' energy: -57.178
flat angles C4'-P-C4' energy: -59.375
flat angles P-C4'-P energy: -34.083
tors. eta vs tors. theta energy: -78.949
Dist. restrs. and SS energy: 20.549 (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: 2
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -947.014810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.014810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.689871 (E_RNA)
where:
Base-Base interactions energy: -688.744
where: short stacking energy: -266.155
Base-Backbone interact. energy: 0.014
local terms energy: -270.959201
where:
bonds (distance) C4'-P energy: -56.819
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -56.002
flat angles P-C4'-P energy: -30.255
tors. eta vs tors. theta energy: -66.394
Dist. restrs. and SS energy: 12.675 (S_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: 135
Temperature: 0.900000
Total energy: -1326.082693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.082693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.035000 (E_RNA)
where:
Base-Base interactions energy: -948.063
where: short stacking energy: -379.001
Base-Backbone interact. energy: -2.623
local terms energy: -378.349118
where:
bonds (distance) C4'-P energy: -72.103
bonds (distance) P-C4' energy: -63.160
flat angles C4'-P-C4' energy: -81.629
flat angles P-C4'-P energy: -55.015
tors. eta vs tors. theta energy: -106.442
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: 2, replica: 6
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1325.537338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.537338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.181293 (E_RNA)
where:
Base-Base interactions energy: -963.836
where: short stacking energy: -381.500
Base-Backbone interact. energy: -0.542
local terms energy: -368.802857
where:
bonds (distance) C4'-P energy: -63.583
bonds (distance) P-C4' energy: -74.763
flat angles C4'-P-C4' energy: -84.334
flat angles P-C4'-P energy: -45.945
tors. eta vs tors. theta energy: -100.178
Dist. restrs. and SS energy: 7.644 (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: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1267.321859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.321859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.025516 (E_RNA)
where:
Base-Base interactions energy: -906.348
where: short stacking energy: -358.191
Base-Backbone interact. energy: 2.337
local terms energy: -367.014233
where:
bonds (distance) C4'-P energy: -55.172
bonds (distance) P-C4' energy: -74.049
flat angles C4'-P-C4' energy: -83.568
flat angles P-C4'-P energy: -54.674
tors. eta vs tors. theta energy: -99.552
Dist. restrs. and SS energy: 3.704 (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: 5
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1227.615409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.942911 (E_RNA)
where:
Base-Base interactions energy: -893.835
where: short stacking energy: -340.320
Base-Backbone interact. energy: -1.453
local terms energy: -334.655173
where:
bonds (distance) C4'-P energy: -64.695
bonds (distance) P-C4' energy: -64.267
flat angles C4'-P-C4' energy: -69.256
flat angles P-C4'-P energy: -45.358
tors. eta vs tors. theta energy: -91.080
Dist. restrs. and SS energy: 2.328 (S_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: 135
Temperature: 1.100000
Total energy: -1183.016097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.016097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.263195 (E_RNA)
where:
Base-Base interactions energy: -852.039
where: short stacking energy: -332.937
Base-Backbone interact. energy: -1.102
local terms energy: -334.121884
where:
bonds (distance) C4'-P energy: -64.379
bonds (distance) P-C4' energy: -55.475
flat angles C4'-P-C4' energy: -71.339
flat angles P-C4'-P energy: -55.378
tors. eta vs tors. theta energy: -87.551
Dist. restrs. and SS energy: 4.247 (S_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: 135
Temperature: 1.150000
Total energy: -1144.611028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.611028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.715090 (E_RNA)
where:
Base-Base interactions energy: -795.273
where: short stacking energy: -299.113
Base-Backbone interact. energy: -1.845
local terms energy: -350.596958
where:
bonds (distance) C4'-P energy: -64.719
bonds (distance) P-C4' energy: -69.376
flat angles C4'-P-C4' energy: -81.430
flat angles P-C4'-P energy: -49.504
tors. eta vs tors. theta energy: -85.568
Dist. restrs. and SS energy: 3.104 (S_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: 135
Temperature: 1.200000
Total energy: -1001.443861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.443861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.926680 (E_RNA)
where:
Base-Base interactions energy: -717.566
where: short stacking energy: -273.980
Base-Backbone interact. energy: 1.210
local terms energy: -295.570297
where:
bonds (distance) C4'-P energy: -49.335
bonds (distance) P-C4' energy: -71.062
flat angles C4'-P-C4' energy: -72.727
flat angles P-C4'-P energy: -27.012
tors. eta vs tors. theta energy: -75.434
Dist. restrs. and SS energy: 10.483 (S_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: 135
Temperature: 1.250000
Total energy: -1035.177837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.177837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.928818 (E_RNA)
where:
Base-Base interactions energy: -740.391
where: short stacking energy: -299.560
Base-Backbone interact. energy: -0.712
local terms energy: -309.825855
where:
bonds (distance) C4'-P energy: -61.183
bonds (distance) P-C4' energy: -59.710
flat angles C4'-P-C4' energy: -69.770
flat angles P-C4'-P energy: -37.934
tors. eta vs tors. theta energy: -81.229
Dist. restrs. and SS energy: 15.751 (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: 3
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -938.242633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.242633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.066788 (E_RNA)
where:
Base-Base interactions energy: -692.781
where: short stacking energy: -263.659
Base-Backbone interact. energy: -1.737
local terms energy: -264.548892
where:
bonds (distance) C4'-P energy: -44.814
bonds (distance) P-C4' energy: -59.300
flat angles C4'-P-C4' energy: -61.167
flat angles P-C4'-P energy: -42.845
tors. eta vs tors. theta energy: -56.423
Dist. restrs. and SS energy: 20.824 (S_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: 135
Temperature: 1.350000
Total energy: -959.598158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.598158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.640622 (E_RNA)
where:
Base-Base interactions energy: -706.181
where: short stacking energy: -278.514
Base-Backbone interact. energy: 3.365
local terms energy: -273.824818
where:
bonds (distance) C4'-P energy: -60.557
bonds (distance) P-C4' energy: -41.125
flat angles C4'-P-C4' energy: -61.842
flat angles P-C4'-P energy: -36.801
tors. eta vs tors. theta energy: -73.500
Dist. restrs. and SS energy: 17.042 (S_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: 136
Temperature: 0.900000
Total energy: -1351.542256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.542256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.662230 (E_RNA)
where:
Base-Base interactions energy: -995.373
where: short stacking energy: -387.805
Base-Backbone interact. energy: 0.319
local terms energy: -364.608392
where:
bonds (distance) C4'-P energy: -69.436
bonds (distance) P-C4' energy: -66.797
flat angles C4'-P-C4' energy: -72.798
flat angles P-C4'-P energy: -51.751
tors. eta vs tors. theta energy: -103.827
Dist. restrs. and SS energy: 8.120 (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: 10
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1303.259403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.259403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.090326 (E_RNA)
where:
Base-Base interactions energy: -935.378
where: short stacking energy: -362.783
Base-Backbone interact. energy: -2.627
local terms energy: -368.084895
where:
bonds (distance) C4'-P energy: -66.817
bonds (distance) P-C4' energy: -67.363
flat angles C4'-P-C4' energy: -83.672
flat angles P-C4'-P energy: -53.456
tors. eta vs tors. theta energy: -96.777
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: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1276.360382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.222538 (E_RNA)
where:
Base-Base interactions energy: -928.684
where: short stacking energy: -345.701
Base-Backbone interact. energy: -1.557
local terms energy: -349.981442
where:
bonds (distance) C4'-P energy: -71.525
bonds (distance) P-C4' energy: -69.650
flat angles C4'-P-C4' energy: -65.263
flat angles P-C4'-P energy: -51.202
tors. eta vs tors. theta energy: -92.341
Dist. restrs. and SS energy: 3.862 (S_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: -1211.892069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.892069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.122657 (E_RNA)
where:
Base-Base interactions energy: -852.432
where: short stacking energy: -341.853
Base-Backbone interact. energy: -1.354
local terms energy: -365.336412
where:
bonds (distance) C4'-P energy: -71.584
bonds (distance) P-C4' energy: -68.375
flat angles C4'-P-C4' energy: -86.276
flat angles P-C4'-P energy: -47.713
tors. eta vs tors. theta energy: -91.389
Dist. restrs. and SS energy: 7.231 (S_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: 136
Temperature: 1.100000
Total energy: -1187.424076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.424076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.699478 (E_RNA)
where:
Base-Base interactions energy: -859.374
where: short stacking energy: -341.635
Base-Backbone interact. energy: -3.462
local terms energy: -335.863207
where:
bonds (distance) C4'-P energy: -68.182
bonds (distance) P-C4' energy: -61.967
flat angles C4'-P-C4' energy: -71.171
flat angles P-C4'-P energy: -46.171
tors. eta vs tors. theta energy: -88.372
Dist. restrs. and SS energy: 11.275 (S_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: 136
Temperature: 1.150000
Total energy: -1149.107478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.107478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.177227 (E_RNA)
where:
Base-Base interactions energy: -824.581
where: short stacking energy: -307.689
Base-Backbone interact. energy: -0.787
local terms energy: -329.809789
where:
bonds (distance) C4'-P energy: -55.744
bonds (distance) P-C4' energy: -68.832
flat angles C4'-P-C4' energy: -69.087
flat angles P-C4'-P energy: -53.744
tors. eta vs tors. theta energy: -82.403
Dist. restrs. and SS energy: 6.070 (S_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: 136
Temperature: 1.200000
Total energy: -1045.767974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.767974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.861807 (E_RNA)
where:
Base-Base interactions energy: -771.228
where: short stacking energy: -306.235
Base-Backbone interact. energy: -2.054
local terms energy: -280.579470
where:
bonds (distance) C4'-P energy: -55.696
bonds (distance) P-C4' energy: -44.411
flat angles C4'-P-C4' energy: -63.962
flat angles P-C4'-P energy: -43.349
tors. eta vs tors. theta energy: -73.162
Dist. restrs. and SS energy: 8.094 (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: 4
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -1042.925050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.925050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.244961 (E_RNA)
where:
Base-Base interactions energy: -742.645
where: short stacking energy: -309.449
Base-Backbone interact. energy: 3.592
local terms energy: -318.192013
where:
bonds (distance) C4'-P energy: -56.042
bonds (distance) P-C4' energy: -74.510
flat angles C4'-P-C4' energy: -72.926
flat angles P-C4'-P energy: -31.633
tors. eta vs tors. theta energy: -83.082
Dist. restrs. and SS energy: 14.320 (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: 2
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -996.414636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.414636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.859967 (E_RNA)
where:
Base-Base interactions energy: -716.630
where: short stacking energy: -285.252
Base-Backbone interact. energy: -1.596
local terms energy: -295.633596
where:
bonds (distance) C4'-P energy: -53.316
bonds (distance) P-C4' energy: -54.990
flat angles C4'-P-C4' energy: -64.704
flat angles P-C4'-P energy: -42.495
tors. eta vs tors. theta energy: -80.128
Dist. restrs. and SS energy: 17.445 (S_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: 136
Temperature: 1.350000
Total energy: -909.828092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.828092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.997448 (E_RNA)
where:
Base-Base interactions energy: -654.164
where: short stacking energy: -244.789
Base-Backbone interact. energy: 6.244
local terms energy: -282.077469
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -68.408
flat angles C4'-P-C4' energy: -65.384
flat angles P-C4'-P energy: -38.561
tors. eta vs tors. theta energy: -55.604
Dist. restrs. and SS energy: 20.169 (S_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: 137
Temperature: 0.900000
Total energy: -1347.766983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.766983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.823782 (E_RNA)
where:
Base-Base interactions energy: -979.212
where: short stacking energy: -399.890
Base-Backbone interact. energy: -0.302
local terms energy: -379.309847
where:
bonds (distance) C4'-P energy: -72.419
bonds (distance) P-C4' energy: -69.129
flat angles C4'-P-C4' energy: -84.138
flat angles P-C4'-P energy: -49.159
tors. eta vs tors. theta energy: -104.465
Dist. restrs. and SS energy: 11.057 (S_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: -1299.552949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.552949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.911089 (E_RNA)
where:
Base-Base interactions energy: -949.845
where: short stacking energy: -378.699
Base-Backbone interact. energy: 1.290
local terms energy: -354.356659
where:
bonds (distance) C4'-P energy: -66.818
bonds (distance) P-C4' energy: -69.278
flat angles C4'-P-C4' energy: -73.924
flat angles P-C4'-P energy: -48.446
tors. eta vs tors. theta energy: -95.890
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: 3, replica: 9
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1311.103441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.103441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.047324 (E_RNA)
where:
Base-Base interactions energy: -947.415
where: short stacking energy: -364.756
Base-Backbone interact. energy: 0.950
local terms energy: -368.582404
where:
bonds (distance) C4'-P energy: -63.096
bonds (distance) P-C4' energy: -73.457
flat angles C4'-P-C4' energy: -83.135
flat angles P-C4'-P energy: -54.993
tors. eta vs tors. theta energy: -93.900
Dist. restrs. and SS energy: 3.944 (S_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: 137
Temperature: 1.050000
Total energy: -1194.190743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.190743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.301734 (E_RNA)
where:
Base-Base interactions energy: -863.185
where: short stacking energy: -336.006
Base-Backbone interact. energy: -1.620
local terms energy: -337.497528
where:
bonds (distance) C4'-P energy: -59.560
bonds (distance) P-C4' energy: -59.808
flat angles C4'-P-C4' energy: -81.430
flat angles P-C4'-P energy: -48.687
tors. eta vs tors. theta energy: -88.012
Dist. restrs. and SS energy: 8.111 (S_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: 137
Temperature: 1.100000
Total energy: -1208.332580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.332580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.882143 (E_RNA)
where:
Base-Base interactions energy: -872.969
where: short stacking energy: -341.415
Base-Backbone interact. energy: -2.543
local terms energy: -335.371000
where:
bonds (distance) C4'-P energy: -60.226
bonds (distance) P-C4' energy: -54.773
flat angles C4'-P-C4' energy: -79.507
flat angles P-C4'-P energy: -45.982
tors. eta vs tors. theta energy: -94.883
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: 6, replica: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1118.717929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.717929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.601810 (E_RNA)
where:
Base-Base interactions energy: -824.126
where: short stacking energy: -315.229
Base-Backbone interact. energy: 2.350
local terms energy: -301.825525
where:
bonds (distance) C4'-P energy: -59.730
bonds (distance) P-C4' energy: -52.765
flat angles C4'-P-C4' energy: -72.828
flat angles P-C4'-P energy: -39.231
tors. eta vs tors. theta energy: -77.271
Dist. restrs. and SS energy: 4.884 (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: 1
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1064.013817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.013817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.099489 (E_RNA)
where:
Base-Base interactions energy: -754.306
where: short stacking energy: -300.920
Base-Backbone interact. energy: -0.098
local terms energy: -321.695908
where:
bonds (distance) C4'-P energy: -61.191
bonds (distance) P-C4' energy: -68.151
flat angles C4'-P-C4' energy: -68.425
flat angles P-C4'-P energy: -38.478
tors. eta vs tors. theta energy: -85.451
Dist. restrs. and SS energy: 12.086 (S_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: 137
Temperature: 1.250000
Total energy: -1021.547251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.547251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.953200 (E_RNA)
where:
Base-Base interactions energy: -754.897
where: short stacking energy: -288.180
Base-Backbone interact. energy: -2.186
local terms energy: -272.869448
where:
bonds (distance) C4'-P energy: -54.788
bonds (distance) P-C4' energy: -50.405
flat angles C4'-P-C4' energy: -55.449
flat angles P-C4'-P energy: -38.011
tors. eta vs tors. theta energy: -74.217
Dist. restrs. and SS energy: 8.406 (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: 2
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -1006.524244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.524244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.864221 (E_RNA)
where:
Base-Base interactions energy: -714.833
where: short stacking energy: -293.886
Base-Backbone interact. energy: 8.471
local terms energy: -310.502774
where:
bonds (distance) C4'-P energy: -66.922
bonds (distance) P-C4' energy: -67.148
flat angles C4'-P-C4' energy: -58.265
flat angles P-C4'-P energy: -40.940
tors. eta vs tors. theta energy: -77.227
Dist. restrs. and SS energy: 10.340 (S_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: 137
Temperature: 1.350000
Total energy: -890.508810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.508810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.603360 (E_RNA)
where:
Base-Base interactions energy: -633.907
where: short stacking energy: -248.403
Base-Backbone interact. energy: 1.745
local terms energy: -275.441512
where:
bonds (distance) C4'-P energy: -66.779
bonds (distance) P-C4' energy: -57.303
flat angles C4'-P-C4' energy: -54.355
flat angles P-C4'-P energy: -35.900
tors. eta vs tors. theta energy: -61.105
Dist. restrs. and SS energy: 17.095 (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: 6
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1335.630692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.630692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.117048 (E_RNA)
where:
Base-Base interactions energy: -982.786
where: short stacking energy: -386.601
Base-Backbone interact. energy: 0.383
local terms energy: -360.713859
where:
bonds (distance) C4'-P energy: -66.805
bonds (distance) P-C4' energy: -72.370
flat angles C4'-P-C4' energy: -72.338
flat angles P-C4'-P energy: -47.145
tors. eta vs tors. theta energy: -102.056
Dist. restrs. and SS energy: 7.486 (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: 10
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1301.929124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.929124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.023392 (E_RNA)
where:
Base-Base interactions energy: -931.239
where: short stacking energy: -380.994
Base-Backbone interact. energy: -0.479
local terms energy: -374.305160
where:
bonds (distance) C4'-P energy: -65.167
bonds (distance) P-C4' energy: -69.442
flat angles C4'-P-C4' energy: -80.250
flat angles P-C4'-P energy: -46.363
tors. eta vs tors. theta energy: -113.084
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: 3, replica: 9
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1288.121292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.121292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.250949 (E_RNA)
where:
Base-Base interactions energy: -945.244
where: short stacking energy: -360.066
Base-Backbone interact. energy: -2.542
local terms energy: -345.464924
where:
bonds (distance) C4'-P energy: -60.368
bonds (distance) P-C4' energy: -62.856
flat angles C4'-P-C4' energy: -77.434
flat angles P-C4'-P energy: -48.234
tors. eta vs tors. theta energy: -96.574
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: 4, replica: 7
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1216.032067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.032067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.360230 (E_RNA)
where:
Base-Base interactions energy: -869.131
where: short stacking energy: -346.766
Base-Backbone interact. energy: -1.683
local terms energy: -357.546115
where:
bonds (distance) C4'-P energy: -58.903
bonds (distance) P-C4' energy: -68.750
flat angles C4'-P-C4' energy: -81.536
flat angles P-C4'-P energy: -49.676
tors. eta vs tors. theta energy: -98.681
Dist. restrs. and SS energy: 12.328 (S_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: 138
Temperature: 1.100000
Total energy: -1214.729470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.729470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.646500 (E_RNA)
where:
Base-Base interactions energy: -873.233
where: short stacking energy: -347.600
Base-Backbone interact. energy: -0.100
local terms energy: -344.314082
where:
bonds (distance) C4'-P energy: -63.241
bonds (distance) P-C4' energy: -66.483
flat angles C4'-P-C4' energy: -70.160
flat angles P-C4'-P energy: -45.401
tors. eta vs tors. theta energy: -99.029
Dist. restrs. and SS energy: 2.917 (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: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -1124.448150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.448150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.996671 (E_RNA)
where:
Base-Base interactions energy: -786.834
where: short stacking energy: -312.600
Base-Backbone interact. energy: -0.987
local terms energy: -346.175611
where:
bonds (distance) C4'-P energy: -59.521
bonds (distance) P-C4' energy: -67.721
flat angles C4'-P-C4' energy: -74.404
flat angles P-C4'-P energy: -59.219
tors. eta vs tors. theta energy: -85.310
Dist. restrs. and SS energy: 9.549 (S_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: 138
Temperature: 1.200000
Total energy: -1063.326197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.326197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.313665 (E_RNA)
where:
Base-Base interactions energy: -754.445
where: short stacking energy: -291.757
Base-Backbone interact. energy: 0.533
local terms energy: -319.402173
where:
bonds (distance) C4'-P energy: -43.474
bonds (distance) P-C4' energy: -73.629
flat angles C4'-P-C4' energy: -79.487
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -71.091
Dist. restrs. and SS energy: 9.987 (S_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: 138
Temperature: 1.250000
Total energy: -1032.604886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.604886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.520036 (E_RNA)
where:
Base-Base interactions energy: -753.985
where: short stacking energy: -286.424
Base-Backbone interact. energy: 1.149
local terms energy: -286.684201
where:
bonds (distance) C4'-P energy: -54.272
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -65.040
flat angles P-C4'-P energy: -39.191
tors. eta vs tors. theta energy: -67.561
Dist. restrs. and SS energy: 6.915 (S_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: 138
Temperature: 1.300000
Total energy: -1008.744722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.744722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.724541 (E_RNA)
where:
Base-Base interactions energy: -737.827
where: short stacking energy: -279.273
Base-Backbone interact. energy: 0.304
local terms energy: -283.202091
where:
bonds (distance) C4'-P energy: -56.489
bonds (distance) P-C4' energy: -60.368
flat angles C4'-P-C4' energy: -56.763
flat angles P-C4'-P energy: -42.473
tors. eta vs tors. theta energy: -67.109
Dist. restrs. and SS energy: 11.980 (S_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: 138
Temperature: 1.350000
Total energy: -869.662743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.662743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.045258 (E_RNA)
where:
Base-Base interactions energy: -625.256
where: short stacking energy: -246.381
Base-Backbone interact. energy: 0.732
local terms energy: -262.521433
where:
bonds (distance) C4'-P energy: -58.706
bonds (distance) P-C4' energy: -71.035
flat angles C4'-P-C4' energy: -56.707
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -49.810
Dist. restrs. and SS energy: 17.383 (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: 6
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1334.604194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.604194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.503056 (E_RNA)
where:
Base-Base interactions energy: -970.360
where: short stacking energy: -381.512
Base-Backbone interact. energy: -0.649
local terms energy: -374.494076
where:
bonds (distance) C4'-P energy: -79.852
bonds (distance) P-C4' energy: -69.364
flat angles C4'-P-C4' energy: -81.666
flat angles P-C4'-P energy: -48.534
tors. eta vs tors. theta energy: -95.078
Dist. restrs. and SS energy: 10.899 (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: 9
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1326.264653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.264653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.954217 (E_RNA)
where:
Base-Base interactions energy: -944.699
where: short stacking energy: -360.465
Base-Backbone interact. energy: -1.591
local terms energy: -383.663811
where:
bonds (distance) C4'-P energy: -74.617
bonds (distance) P-C4' energy: -73.947
flat angles C4'-P-C4' energy: -79.151
flat angles P-C4'-P energy: -59.651
tors. eta vs tors. theta energy: -96.297
Dist. restrs. and SS energy: 3.690 (S_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: 139
Temperature: 1.000000
Total energy: -1314.627049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.627049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.449373 (E_RNA)
where:
Base-Base interactions energy: -924.801
where: short stacking energy: -374.187
Base-Backbone interact. energy: 0.429
local terms energy: -394.077673
where:
bonds (distance) C4'-P energy: -74.630
bonds (distance) P-C4' energy: -72.753
flat angles C4'-P-C4' energy: -82.029
flat angles P-C4'-P energy: -58.902
tors. eta vs tors. theta energy: -105.763
Dist. restrs. and SS energy: 3.822 (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: 7
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1209.772196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.772196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.515574 (E_RNA)
where:
Base-Base interactions energy: -853.609
where: short stacking energy: -351.580
Base-Backbone interact. energy: 1.139
local terms energy: -364.045841
where:
bonds (distance) C4'-P energy: -79.596
bonds (distance) P-C4' energy: -59.437
flat angles C4'-P-C4' energy: -71.503
flat angles P-C4'-P energy: -55.724
tors. eta vs tors. theta energy: -97.785
Dist. restrs. and SS energy: 6.743 (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: 5
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1204.196204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.196204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.034655 (E_RNA)
where:
Base-Base interactions energy: -871.021
where: short stacking energy: -356.252
Base-Backbone interact. energy: -1.679
local terms energy: -336.334600
where:
bonds (distance) C4'-P energy: -67.134
bonds (distance) P-C4' energy: -64.149
flat angles C4'-P-C4' energy: -64.294
flat angles P-C4'-P energy: -42.842
tors. eta vs tors. theta energy: -97.915
Dist. restrs. and SS energy: 4.838 (S_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: 139
Temperature: 1.150000
Total energy: -1144.694663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.694663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.701273 (E_RNA)
where:
Base-Base interactions energy: -820.022
where: short stacking energy: -307.457
Base-Backbone interact. energy: 0.348
local terms energy: -330.028113
where:
bonds (distance) C4'-P energy: -63.761
bonds (distance) P-C4' energy: -63.891
flat angles C4'-P-C4' energy: -80.202
flat angles P-C4'-P energy: -45.153
tors. eta vs tors. theta energy: -77.022
Dist. restrs. and SS energy: 5.007 (S_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: 139
Temperature: 1.200000
Total energy: -1063.255163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.255163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.920448 (E_RNA)
where:
Base-Base interactions energy: -765.137
where: short stacking energy: -304.905
Base-Backbone interact. energy: -1.901
local terms energy: -304.882302
where:
bonds (distance) C4'-P energy: -58.411
bonds (distance) P-C4' energy: -69.029
flat angles C4'-P-C4' energy: -65.080
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -83.639
Dist. restrs. and SS energy: 8.665 (S_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: 139
Temperature: 1.250000
Total energy: -1035.940115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.940115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.319647 (E_RNA)
where:
Base-Base interactions energy: -743.084
where: short stacking energy: -286.786
Base-Backbone interact. energy: -3.032
local terms energy: -305.203442
where:
bonds (distance) C4'-P energy: -57.318
bonds (distance) P-C4' energy: -65.727
flat angles C4'-P-C4' energy: -65.714
flat angles P-C4'-P energy: -40.413
tors. eta vs tors. theta energy: -76.030
Dist. restrs. and SS energy: 15.380 (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: 1
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -1031.464063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.464063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.895293 (E_RNA)
where:
Base-Base interactions energy: -734.065
where: short stacking energy: -276.886
Base-Backbone interact. energy: 2.363
local terms energy: -309.193517
where:
bonds (distance) C4'-P energy: -65.658
bonds (distance) P-C4' energy: -68.640
flat angles C4'-P-C4' energy: -69.966
flat angles P-C4'-P energy: -30.776
tors. eta vs tors. theta energy: -74.154
Dist. restrs. and SS energy: 9.431 (S_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: 139
Temperature: 1.350000
Total energy: -894.118763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.118763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.563348 (E_RNA)
where:
Base-Base interactions energy: -631.972
where: short stacking energy: -247.170
Base-Backbone interact. energy: -0.015
local terms energy: -280.577085
where:
bonds (distance) C4'-P energy: -52.976
bonds (distance) P-C4' energy: -68.968
flat angles C4'-P-C4' energy: -56.528
flat angles P-C4'-P energy: -40.630
tors. eta vs tors. theta energy: -61.475
Dist. restrs. and SS energy: 18.445 (S_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: 140
Temperature: 0.900000
Total energy: -1358.128508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.128508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.382539 (E_RNA)
where:
Base-Base interactions energy: -982.377
where: short stacking energy: -388.065
Base-Backbone interact. energy: -1.216
local terms energy: -383.790061
where:
bonds (distance) C4'-P energy: -63.158
bonds (distance) P-C4' energy: -79.544
flat angles C4'-P-C4' energy: -80.693
flat angles P-C4'-P energy: -57.785
tors. eta vs tors. theta energy: -102.610
Dist. restrs. and SS energy: 9.254 (S_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: 140
Temperature: 0.950000
Total energy: -1345.048513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.048513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.444953 (E_RNA)
where:
Base-Base interactions energy: -967.572
where: short stacking energy: -363.659
Base-Backbone interact. energy: -0.359
local terms energy: -381.513522
where:
bonds (distance) C4'-P energy: -69.508
bonds (distance) P-C4' energy: -72.631
flat angles C4'-P-C4' energy: -85.919
flat angles P-C4'-P energy: -52.633
tors. eta vs tors. theta energy: -100.822
Dist. restrs. and SS energy: 4.396 (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: 10
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1281.303759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.303759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.177611 (E_RNA)
where:
Base-Base interactions energy: -916.339
where: short stacking energy: -377.810
Base-Backbone interact. energy: 1.961
local terms energy: -369.799147
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -72.712
flat angles C4'-P-C4' energy: -80.014
flat angles P-C4'-P energy: -47.761
tors. eta vs tors. theta energy: -106.705
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: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1215.244298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.244298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.202820 (E_RNA)
where:
Base-Base interactions energy: -848.356
where: short stacking energy: -334.220
Base-Backbone interact. energy: -0.490
local terms energy: -370.355951
where:
bonds (distance) C4'-P energy: -70.496
bonds (distance) P-C4' energy: -77.979
flat angles C4'-P-C4' energy: -77.509
flat angles P-C4'-P energy: -50.015
tors. eta vs tors. theta energy: -94.358
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: 5, replica: 5
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1243.247768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.247768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.517467 (E_RNA)
where:
Base-Base interactions energy: -887.278
where: short stacking energy: -361.894
Base-Backbone interact. energy: -1.269
local terms energy: -357.971221
where:
bonds (distance) C4'-P energy: -71.035
bonds (distance) P-C4' energy: -61.392
flat angles C4'-P-C4' energy: -78.548
flat angles P-C4'-P energy: -51.833
tors. eta vs tors. theta energy: -95.164
Dist. restrs. and SS energy: 3.270 (S_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: 140
Temperature: 1.150000
Total energy: -1172.486665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.486665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.540760 (E_RNA)
where:
Base-Base interactions energy: -871.503
where: short stacking energy: -341.108
Base-Backbone interact. energy: -1.621
local terms energy: -304.417447
where:
bonds (distance) C4'-P energy: -54.618
bonds (distance) P-C4' energy: -54.785
flat angles C4'-P-C4' energy: -67.558
flat angles P-C4'-P energy: -41.893
tors. eta vs tors. theta energy: -85.564
Dist. restrs. and SS energy: 5.054 (S_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: -1058.672594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.672594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.521668 (E_RNA)
where:
Base-Base interactions energy: -752.720
where: short stacking energy: -275.205
Base-Backbone interact. energy: -0.709
local terms energy: -317.092925
where:
bonds (distance) C4'-P energy: -59.210
bonds (distance) P-C4' energy: -70.914
flat angles C4'-P-C4' energy: -75.796
flat angles P-C4'-P energy: -34.816
tors. eta vs tors. theta energy: -76.357
Dist. restrs. and SS energy: 11.849 (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: 4
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -1003.516262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.516262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.829910 (E_RNA)
where:
Base-Base interactions energy: -697.469
where: short stacking energy: -277.256
Base-Backbone interact. energy: 0.853
local terms energy: -316.213176
where:
bonds (distance) C4'-P energy: -60.775
bonds (distance) P-C4' energy: -53.675
flat angles C4'-P-C4' energy: -63.408
flat angles P-C4'-P energy: -58.486
tors. eta vs tors. theta energy: -79.869
Dist. restrs. and SS energy: 9.314 (S_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: 140
Temperature: 1.300000
Total energy: -1027.540293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.540293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.365197 (E_RNA)
where:
Base-Base interactions energy: -748.673
where: short stacking energy: -289.345
Base-Backbone interact. energy: -1.901
local terms energy: -288.790313
where:
bonds (distance) C4'-P energy: -46.845
bonds (distance) P-C4' energy: -53.763
flat angles C4'-P-C4' energy: -71.111
flat angles P-C4'-P energy: -36.110
tors. eta vs tors. theta energy: -80.962
Dist. restrs. and SS energy: 11.825 (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: 140
Temperature: 1.350000
Total energy: -894.349015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.349015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.248212 (E_RNA)
where:
Base-Base interactions energy: -643.213
where: short stacking energy: -243.919
Base-Backbone interact. energy: 2.429
local terms energy: -275.463474
where:
bonds (distance) C4'-P energy: -50.376
bonds (distance) P-C4' energy: -59.914
flat angles C4'-P-C4' energy: -58.528
flat angles P-C4'-P energy: -44.202
tors. eta vs tors. theta energy: -62.444
Dist. restrs. and SS energy: 21.899 (S_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: 141
Temperature: 0.900000
Total energy: -1341.273306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.273306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.992674 (E_RNA)
where:
Base-Base interactions energy: -972.665
where: short stacking energy: -374.365
Base-Backbone interact. energy: 0.443
local terms energy: -377.770654
where:
bonds (distance) C4'-P energy: -69.617
bonds (distance) P-C4' energy: -65.954
flat angles C4'-P-C4' energy: -82.314
flat angles P-C4'-P energy: -55.623
tors. eta vs tors. theta energy: -104.263
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: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1329.742231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.742231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.188777 (E_RNA)
where:
Base-Base interactions energy: -948.342
where: short stacking energy: -380.439
Base-Backbone interact. energy: 0.224
local terms energy: -386.071636
where:
bonds (distance) C4'-P energy: -70.757
bonds (distance) P-C4' energy: -77.594
flat angles C4'-P-C4' energy: -79.109
flat angles P-C4'-P energy: -60.320
tors. eta vs tors. theta energy: -98.292
Dist. restrs. and SS energy: 4.447 (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: 10
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1282.355291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.355291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.364663 (E_RNA)
where:
Base-Base interactions energy: -924.942
where: short stacking energy: -370.849
Base-Backbone interact. energy: -0.991
local terms energy: -358.431886
where:
bonds (distance) C4'-P energy: -63.247
bonds (distance) P-C4' energy: -65.218
flat angles C4'-P-C4' energy: -81.418
flat angles P-C4'-P energy: -44.367
tors. eta vs tors. theta energy: -104.181
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: 5
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1255.141765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.141765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.541862 (E_RNA)
where:
Base-Base interactions energy: -893.775
where: short stacking energy: -349.181
Base-Backbone interact. energy: -2.192
local terms energy: -361.575253
where:
bonds (distance) C4'-P energy: -64.877
bonds (distance) P-C4' energy: -69.269
flat angles C4'-P-C4' energy: -81.168
flat angles P-C4'-P energy: -49.375
tors. eta vs tors. theta energy: -96.886
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: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1205.993783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.993783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.815999 (E_RNA)
where:
Base-Base interactions energy: -855.942
where: short stacking energy: -347.146
Base-Backbone interact. energy: -0.541
local terms energy: -362.333001
where:
bonds (distance) C4'-P energy: -69.393
bonds (distance) P-C4' energy: -67.581
flat angles C4'-P-C4' energy: -78.534
flat angles P-C4'-P energy: -44.107
tors. eta vs tors. theta energy: -102.718
Dist. restrs. and SS energy: 12.822 (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: 8
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1149.970013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.970013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.822524 (E_RNA)
where:
Base-Base interactions energy: -829.028
where: short stacking energy: -323.364
Base-Backbone interact. energy: 1.547
local terms energy: -332.342010
where:
bonds (distance) C4'-P energy: -65.079
bonds (distance) P-C4' energy: -69.230
flat angles C4'-P-C4' energy: -73.180
flat angles P-C4'-P energy: -43.661
tors. eta vs tors. theta energy: -81.191
Dist. restrs. and SS energy: 9.853 (S_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: 141
Temperature: 1.200000
Total energy: -1087.018342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.018342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.645280 (E_RNA)
where:
Base-Base interactions energy: -769.124
where: short stacking energy: -301.553
Base-Backbone interact. energy: -0.003
local terms energy: -332.518026
where:
bonds (distance) C4'-P energy: -64.702
bonds (distance) P-C4' energy: -69.905
flat angles C4'-P-C4' energy: -77.448
flat angles P-C4'-P energy: -39.203
tors. eta vs tors. theta energy: -81.260
Dist. restrs. and SS energy: 14.627 (S_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: 141
Temperature: 1.250000
Total energy: -1044.358326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.358326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.991176 (E_RNA)
where:
Base-Base interactions energy: -749.967
where: short stacking energy: -277.246
Base-Backbone interact. energy: -2.218
local terms energy: -295.806198
where:
bonds (distance) C4'-P energy: -52.214
bonds (distance) P-C4' energy: -61.783
flat angles C4'-P-C4' energy: -58.605
flat angles P-C4'-P energy: -41.896
tors. eta vs tors. theta energy: -81.309
Dist. restrs. and SS energy: 3.633 (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: 4
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -978.451086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.451086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.544562 (E_RNA)
where:
Base-Base interactions energy: -714.654
where: short stacking energy: -254.624
Base-Backbone interact. energy: 1.413
local terms energy: -276.303684
where:
bonds (distance) C4'-P energy: -56.915
bonds (distance) P-C4' energy: -68.261
flat angles C4'-P-C4' energy: -59.247
flat angles P-C4'-P energy: -31.059
tors. eta vs tors. theta energy: -60.822
Dist. restrs. and SS energy: 11.093 (S_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: 141
Temperature: 1.350000
Total energy: -876.311910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.311910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.130136 (E_RNA)
where:
Base-Base interactions energy: -637.961
where: short stacking energy: -258.312
Base-Backbone interact. energy: 5.266
local terms energy: -258.434908
where:
bonds (distance) C4'-P energy: -57.399
bonds (distance) P-C4' energy: -59.995
flat angles C4'-P-C4' energy: -53.598
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -63.258
Dist. restrs. and SS energy: 14.818 (S_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: 142
Temperature: 0.900000
Total energy: -1343.316939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.316939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.597415 (E_RNA)
where:
Base-Base interactions energy: -964.745
where: short stacking energy: -387.542
Base-Backbone interact. energy: -1.132
local terms energy: -383.720399
where:
bonds (distance) C4'-P energy: -77.037
bonds (distance) P-C4' energy: -73.652
flat angles C4'-P-C4' energy: -77.120
flat angles P-C4'-P energy: -53.387
tors. eta vs tors. theta energy: -102.524
Dist. restrs. and SS energy: 6.280 (S_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: 142
Temperature: 0.950000
Total energy: -1315.999940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.999940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.833297 (E_RNA)
where:
Base-Base interactions energy: -964.899
where: short stacking energy: -370.167
Base-Backbone interact. energy: -1.376
local terms energy: -361.557626
where:
bonds (distance) C4'-P energy: -69.385
bonds (distance) P-C4' energy: -74.406
flat angles C4'-P-C4' energy: -81.949
flat angles P-C4'-P energy: -42.166
tors. eta vs tors. theta energy: -93.651
Dist. restrs. and SS energy: 11.833 (S_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: 142
Temperature: 1.000000
Total energy: -1278.618665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.618665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.081944 (E_RNA)
where:
Base-Base interactions energy: -909.949
where: short stacking energy: -376.712
Base-Backbone interact. energy: -1.243
local terms energy: -369.890587
where:
bonds (distance) C4'-P energy: -61.506
bonds (distance) P-C4' energy: -69.223
flat angles C4'-P-C4' energy: -79.817
flat angles P-C4'-P energy: -57.015
tors. eta vs tors. theta energy: -102.329
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: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1243.750206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.697502 (E_RNA)
where:
Base-Base interactions energy: -872.271
where: short stacking energy: -356.161
Base-Backbone interact. energy: -1.089
local terms energy: -372.337465
where:
bonds (distance) C4'-P energy: -70.101
bonds (distance) P-C4' energy: -77.228
flat angles C4'-P-C4' energy: -68.784
flat angles P-C4'-P energy: -52.308
tors. eta vs tors. theta energy: -103.917
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: 5, replica: 7
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1181.289319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.289319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.114813 (E_RNA)
where:
Base-Base interactions energy: -858.762
where: short stacking energy: -344.839
Base-Backbone interact. energy: -1.948
local terms energy: -327.405161
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -70.344
flat angles C4'-P-C4' energy: -67.085
flat angles P-C4'-P energy: -44.510
tors. eta vs tors. theta energy: -88.617
Dist. restrs. and SS energy: 6.825 (S_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: 142
Temperature: 1.150000
Total energy: -1167.407614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.407614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.471550 (E_RNA)
where:
Base-Base interactions energy: -833.435
where: short stacking energy: -317.547
Base-Backbone interact. energy: 1.872
local terms energy: -341.909071
where:
bonds (distance) C4'-P energy: -59.828
bonds (distance) P-C4' energy: -66.558
flat angles C4'-P-C4' energy: -73.276
flat angles P-C4'-P energy: -55.502
tors. eta vs tors. theta energy: -86.744
Dist. restrs. and SS energy: 6.064 (S_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: 142
Temperature: 1.200000
Total energy: -1081.585499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.585499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.220647 (E_RNA)
where:
Base-Base interactions energy: -771.807
where: short stacking energy: -298.189
Base-Backbone interact. energy: -3.986
local terms energy: -311.426988
where:
bonds (distance) C4'-P energy: -55.343
bonds (distance) P-C4' energy: -70.874
flat angles C4'-P-C4' energy: -65.010
flat angles P-C4'-P energy: -46.783
tors. eta vs tors. theta energy: -73.416
Dist. restrs. and SS energy: 5.635 (S_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: 142
Temperature: 1.250000
Total energy: -1074.351305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.351305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.260029 (E_RNA)
where:
Base-Base interactions energy: -776.380
where: short stacking energy: -302.357
Base-Backbone interact. energy: 2.359
local terms energy: -310.239826
where:
bonds (distance) C4'-P energy: -53.441
bonds (distance) P-C4' energy: -48.927
flat angles C4'-P-C4' energy: -76.081
flat angles P-C4'-P energy: -50.846
tors. eta vs tors. theta energy: -80.944
Dist. restrs. and SS energy: 9.909 (S_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: 142
Temperature: 1.300000
Total energy: -970.538653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.538653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.705611 (E_RNA)
where:
Base-Base interactions energy: -699.532
where: short stacking energy: -269.109
Base-Backbone interact. energy: -1.312
local terms energy: -282.861800
where:
bonds (distance) C4'-P energy: -54.718
bonds (distance) P-C4' energy: -68.580
flat angles C4'-P-C4' energy: -64.758
flat angles P-C4'-P energy: -31.101
tors. eta vs tors. theta energy: -63.705
Dist. restrs. and SS energy: 13.167 (S_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: 142
Temperature: 1.350000
Total energy: -901.385300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.385300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.962209 (E_RNA)
where:
Base-Base interactions energy: -648.273
where: short stacking energy: -253.478
Base-Backbone interact. energy: -0.715
local terms energy: -270.974802
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -68.325
flat angles C4'-P-C4' energy: -63.047
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -61.796
Dist. restrs. and SS energy: 18.577 (S_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: 143
Temperature: 0.900000
Total energy: -1349.178996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.178996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.366019 (E_RNA)
where:
Base-Base interactions energy: -959.387
where: short stacking energy: -389.397
Base-Backbone interact. energy: -0.637
local terms energy: -394.342803
where:
bonds (distance) C4'-P energy: -66.649
bonds (distance) P-C4' energy: -78.338
flat angles C4'-P-C4' energy: -85.998
flat angles P-C4'-P energy: -61.650
tors. eta vs tors. theta energy: -101.709
Dist. restrs. and SS energy: 5.187 (S_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: 143
Temperature: 0.950000
Total energy: -1315.948272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.948272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.873942 (E_RNA)
where:
Base-Base interactions energy: -948.370
where: short stacking energy: -375.486
Base-Backbone interact. energy: 2.531
local terms energy: -376.034060
where:
bonds (distance) C4'-P energy: -69.765
bonds (distance) P-C4' energy: -80.542
flat angles C4'-P-C4' energy: -75.459
flat angles P-C4'-P energy: -48.443
tors. eta vs tors. theta energy: -101.826
Dist. restrs. and SS energy: 5.926 (S_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: -1300.698378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.698378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.307793 (E_RNA)
where:
Base-Base interactions energy: -945.833
where: short stacking energy: -383.780
Base-Backbone interact. energy: 1.502
local terms energy: -359.976897
where:
bonds (distance) C4'-P energy: -70.675
bonds (distance) P-C4' energy: -70.774
flat angles C4'-P-C4' energy: -78.465
flat angles P-C4'-P energy: -41.492
tors. eta vs tors. theta energy: -98.572
Dist. restrs. and SS energy: 3.609 (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: 5
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1234.655632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.655632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.160849 (E_RNA)
where:
Base-Base interactions energy: -869.943
where: short stacking energy: -354.448
Base-Backbone interact. energy: -0.690
local terms energy: -367.527413
where:
bonds (distance) C4'-P energy: -61.647
bonds (distance) P-C4' energy: -70.405
flat angles C4'-P-C4' energy: -82.373
flat angles P-C4'-P energy: -52.640
tors. eta vs tors. theta energy: -100.463
Dist. restrs. and SS energy: 3.505 (S_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: 143
Temperature: 1.100000
Total energy: -1183.964130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.964130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.319349 (E_RNA)
where:
Base-Base interactions energy: -843.767
where: short stacking energy: -338.961
Base-Backbone interact. energy: -0.752
local terms energy: -347.801048
where:
bonds (distance) C4'-P energy: -59.792
bonds (distance) P-C4' energy: -63.348
flat angles C4'-P-C4' energy: -76.634
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -96.895
Dist. restrs. and SS energy: 8.355 (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: 8
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1149.573116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.573116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.990888 (E_RNA)
where:
Base-Base interactions energy: -832.289
where: short stacking energy: -326.362
Base-Backbone interact. energy: -0.049
local terms energy: -325.652692
where:
bonds (distance) C4'-P energy: -55.649
bonds (distance) P-C4' energy: -59.646
flat angles C4'-P-C4' energy: -79.180
flat angles P-C4'-P energy: -50.120
tors. eta vs tors. theta energy: -81.058
Dist. restrs. and SS energy: 8.418 (S_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: 143
Temperature: 1.200000
Total energy: -1111.961161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.961161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.298023 (E_RNA)
where:
Base-Base interactions energy: -797.786
where: short stacking energy: -298.705
Base-Backbone interact. energy: -1.283
local terms energy: -317.229143
where:
bonds (distance) C4'-P energy: -61.165
bonds (distance) P-C4' energy: -67.322
flat angles C4'-P-C4' energy: -77.532
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -85.889
Dist. restrs. and SS energy: 4.337 (S_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: 143
Temperature: 1.250000
Total energy: -1058.345591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.023923 (E_RNA)
where:
Base-Base interactions energy: -755.590
where: short stacking energy: -301.167
Base-Backbone interact. energy: -0.071
local terms energy: -307.362768
where:
bonds (distance) C4'-P energy: -57.586
bonds (distance) P-C4' energy: -60.384
flat angles C4'-P-C4' energy: -65.611
flat angles P-C4'-P energy: -44.162
tors. eta vs tors. theta energy: -79.620
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: 9, replica: 4
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -1008.680588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.680588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.269694 (E_RNA)
where:
Base-Base interactions energy: -736.394
where: short stacking energy: -280.098
Base-Backbone interact. energy: -0.056
local terms energy: -283.819214
where:
bonds (distance) C4'-P energy: -46.576
bonds (distance) P-C4' energy: -62.601
flat angles C4'-P-C4' energy: -73.168
flat angles P-C4'-P energy: -30.458
tors. eta vs tors. theta energy: -71.017
Dist. restrs. and SS energy: 11.589 (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: 3
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -931.222681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.222681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.274668 (E_RNA)
where:
Base-Base interactions energy: -674.952
where: short stacking energy: -258.289
Base-Backbone interact. energy: 3.021
local terms energy: -271.343686
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -55.942
flat angles C4'-P-C4' energy: -53.863
flat angles P-C4'-P energy: -31.054
tors. eta vs tors. theta energy: -70.234
Dist. restrs. and SS energy: 12.052 (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: 9
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1345.176051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.176051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.115010 (E_RNA)
where:
Base-Base interactions energy: -951.830
where: short stacking energy: -379.519
Base-Backbone interact. energy: 0.469
local terms energy: -399.754013
where:
bonds (distance) C4'-P energy: -73.822
bonds (distance) P-C4' energy: -81.129
flat angles C4'-P-C4' energy: -81.312
flat angles P-C4'-P energy: -57.666
tors. eta vs tors. theta energy: -105.826
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: 2, replica: 6
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1323.575750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.575750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.506267 (E_RNA)
where:
Base-Base interactions energy: -964.890
where: short stacking energy: -375.008
Base-Backbone interact. energy: -1.123
local terms energy: -365.493079
where:
bonds (distance) C4'-P energy: -62.093
bonds (distance) P-C4' energy: -76.547
flat angles C4'-P-C4' energy: -77.909
flat angles P-C4'-P energy: -51.230
tors. eta vs tors. theta energy: -97.713
Dist. restrs. and SS energy: 7.931 (S_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: -1281.766837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.766837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.900844 (E_RNA)
where:
Base-Base interactions energy: -918.019
where: short stacking energy: -373.438
Base-Backbone interact. energy: 0.029
local terms energy: -367.910861
where:
bonds (distance) C4'-P energy: -69.053
bonds (distance) P-C4' energy: -74.076
flat angles C4'-P-C4' energy: -77.530
flat angles P-C4'-P energy: -55.885
tors. eta vs tors. theta energy: -91.367
Dist. restrs. and SS energy: 4.134 (S_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: 144
Temperature: 1.050000
Total energy: -1227.409518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.409518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.117200 (E_RNA)
where:
Base-Base interactions energy: -870.757
where: short stacking energy: -342.844
Base-Backbone interact. energy: 0.609
local terms energy: -360.969313
where:
bonds (distance) C4'-P energy: -70.367
bonds (distance) P-C4' energy: -70.735
flat angles C4'-P-C4' energy: -73.799
flat angles P-C4'-P energy: -45.910
tors. eta vs tors. theta energy: -100.159
Dist. restrs. and SS energy: 3.708 (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: 7
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1192.445059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.445059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.141205 (E_RNA)
where:
Base-Base interactions energy: -849.914
where: short stacking energy: -340.001
Base-Backbone interact. energy: -0.896
local terms energy: -346.330665
where:
bonds (distance) C4'-P energy: -57.025
bonds (distance) P-C4' energy: -71.348
flat angles C4'-P-C4' energy: -69.662
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -100.697
Dist. restrs. and SS energy: 4.696 (S_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: 144
Temperature: 1.150000
Total energy: -1130.547849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.547849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.741836 (E_RNA)
where:
Base-Base interactions energy: -805.260
where: short stacking energy: -325.292
Base-Backbone interact. energy: -0.788
local terms energy: -334.693491
where:
bonds (distance) C4'-P energy: -69.378
bonds (distance) P-C4' energy: -67.281
flat angles C4'-P-C4' energy: -69.513
flat angles P-C4'-P energy: -42.508
tors. eta vs tors. theta energy: -86.013
Dist. restrs. and SS energy: 10.194 (S_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: 144
Temperature: 1.200000
Total energy: -1094.983787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.663565 (E_RNA)
where:
Base-Base interactions energy: -813.768
where: short stacking energy: -329.640
Base-Backbone interact. energy: -0.260
local terms energy: -290.635096
where:
bonds (distance) C4'-P energy: -50.960
bonds (distance) P-C4' energy: -49.396
flat angles C4'-P-C4' energy: -65.012
flat angles P-C4'-P energy: -38.926
tors. eta vs tors. theta energy: -86.341
Dist. restrs. and SS energy: 9.680 (S_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: 144
Temperature: 1.250000
Total energy: -1060.796788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.796788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.382967 (E_RNA)
where:
Base-Base interactions energy: -762.346
where: short stacking energy: -297.133
Base-Backbone interact. energy: 1.393
local terms energy: -306.430703
where:
bonds (distance) C4'-P energy: -65.185
bonds (distance) P-C4' energy: -61.894
flat angles C4'-P-C4' energy: -66.993
flat angles P-C4'-P energy: -34.882
tors. eta vs tors. theta energy: -77.477
Dist. restrs. and SS energy: 6.586 (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: 4
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -1015.236607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.466878 (E_RNA)
where:
Base-Base interactions energy: -742.929
where: short stacking energy: -283.837
Base-Backbone interact. energy: -1.168
local terms energy: -282.369534
where:
bonds (distance) C4'-P energy: -55.657
bonds (distance) P-C4' energy: -65.035
flat angles C4'-P-C4' energy: -57.367
flat angles P-C4'-P energy: -39.435
tors. eta vs tors. theta energy: -64.877
Dist. restrs. and SS energy: 11.230 (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: 144
Temperature: 1.350000
Total energy: -990.456652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.456652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.746485 (E_RNA)
where:
Base-Base interactions energy: -731.108
where: short stacking energy: -273.455
Base-Backbone interact. energy: -0.980
local terms energy: -272.658457
where:
bonds (distance) C4'-P energy: -54.281
bonds (distance) P-C4' energy: -65.311
flat angles C4'-P-C4' energy: -56.420
flat angles P-C4'-P energy: -34.734
tors. eta vs tors. theta energy: -61.913
Dist. restrs. and SS energy: 14.290 (S_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: 145
Temperature: 0.900000
Total energy: -1330.661994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.661994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.645700 (E_RNA)
where:
Base-Base interactions energy: -959.264
where: short stacking energy: -385.665
Base-Backbone interact. energy: 1.829
local terms energy: -378.210374
where:
bonds (distance) C4'-P energy: -75.359
bonds (distance) P-C4' energy: -65.105
flat angles C4'-P-C4' energy: -77.671
flat angles P-C4'-P energy: -60.981
tors. eta vs tors. theta energy: -99.095
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: 2, replica: 6
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1323.185715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.185715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.430783 (E_RNA)
where:
Base-Base interactions energy: -966.867
where: short stacking energy: -383.503
Base-Backbone interact. energy: -0.574
local terms energy: -367.990347
where:
bonds (distance) C4'-P energy: -65.791
bonds (distance) P-C4' energy: -72.559
flat angles C4'-P-C4' energy: -81.733
flat angles P-C4'-P energy: -47.703
tors. eta vs tors. theta energy: -100.205
Dist. restrs. and SS energy: 12.245 (S_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: 145
Temperature: 1.000000
Total energy: -1315.187519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.187519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.231812 (E_RNA)
where:
Base-Base interactions energy: -936.195
where: short stacking energy: -374.140
Base-Backbone interact. energy: -1.644
local terms energy: -380.392358
where:
bonds (distance) C4'-P energy: -63.479
bonds (distance) P-C4' energy: -71.624
flat angles C4'-P-C4' energy: -77.881
flat angles P-C4'-P energy: -57.340
tors. eta vs tors. theta energy: -110.068
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: 4, replica: 7
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1206.371009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.371009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.492901 (E_RNA)
where:
Base-Base interactions energy: -857.586
where: short stacking energy: -319.957
Base-Backbone interact. energy: -0.739
local terms energy: -353.168331
where:
bonds (distance) C4'-P energy: -67.457
bonds (distance) P-C4' energy: -69.282
flat angles C4'-P-C4' energy: -75.159
flat angles P-C4'-P energy: -54.043
tors. eta vs tors. theta energy: -87.227
Dist. restrs. and SS energy: 5.122 (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: 5
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1217.274951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.274951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.941090 (E_RNA)
where:
Base-Base interactions energy: -877.175
where: short stacking energy: -355.889
Base-Backbone interact. energy: -1.333
local terms energy: -342.433033
where:
bonds (distance) C4'-P energy: -59.543
bonds (distance) P-C4' energy: -73.208
flat angles C4'-P-C4' energy: -67.281
flat angles P-C4'-P energy: -51.892
tors. eta vs tors. theta energy: -90.509
Dist. restrs. and SS energy: 3.666 (S_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: 145
Temperature: 1.150000
Total energy: -1162.662950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.662950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.017181 (E_RNA)
where:
Base-Base interactions energy: -834.293
where: short stacking energy: -326.300
Base-Backbone interact. energy: -0.657
local terms energy: -332.066831
where:
bonds (distance) C4'-P energy: -55.086
bonds (distance) P-C4' energy: -56.056
flat angles C4'-P-C4' energy: -74.347
flat angles P-C4'-P energy: -55.730
tors. eta vs tors. theta energy: -90.849
Dist. restrs. and SS energy: 4.354 (S_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: 145
Temperature: 1.200000
Total energy: -1127.329974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.329974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.614768 (E_RNA)
where:
Base-Base interactions energy: -809.765
where: short stacking energy: -314.716
Base-Backbone interact. energy: -1.234
local terms energy: -318.616343
where:
bonds (distance) C4'-P energy: -60.433
bonds (distance) P-C4' energy: -68.649
flat angles C4'-P-C4' energy: -71.347
flat angles P-C4'-P energy: -33.010
tors. eta vs tors. theta energy: -85.178
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: 8, replica: 2
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1062.637275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.637275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.445784 (E_RNA)
where:
Base-Base interactions energy: -776.937
where: short stacking energy: -293.615
Base-Backbone interact. energy: -0.764
local terms energy: -295.745455
where:
bonds (distance) C4'-P energy: -59.795
bonds (distance) P-C4' energy: -61.524
flat angles C4'-P-C4' energy: -56.955
flat angles P-C4'-P energy: -37.859
tors. eta vs tors. theta energy: -79.612
Dist. restrs. and SS energy: 10.809 (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: 4
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -974.220708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.220708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.084005 (E_RNA)
where:
Base-Base interactions energy: -694.117
where: short stacking energy: -269.565
Base-Backbone interact. energy: 0.449
local terms energy: -298.416330
where:
bonds (distance) C4'-P energy: -65.151
bonds (distance) P-C4' energy: -66.910
flat angles C4'-P-C4' energy: -56.429
flat angles P-C4'-P energy: -39.883
tors. eta vs tors. theta energy: -70.043
Dist. restrs. and SS energy: 17.863 (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: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -904.239991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.239991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.316747 (E_RNA)
where:
Base-Base interactions energy: -646.861
where: short stacking energy: -251.883
Base-Backbone interact. energy: 1.840
local terms energy: -280.295273
where:
bonds (distance) C4'-P energy: -50.310
bonds (distance) P-C4' energy: -61.320
flat angles C4'-P-C4' energy: -62.674
flat angles P-C4'-P energy: -45.471
tors. eta vs tors. theta energy: -60.521
Dist. restrs. and SS energy: 21.077 (S_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: 146
Temperature: 0.900000
Total energy: -1347.153785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.153785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.083196 (E_RNA)
where:
Base-Base interactions energy: -965.003
where: short stacking energy: -381.408
Base-Backbone interact. energy: 1.992
local terms energy: -389.072749
where:
bonds (distance) C4'-P energy: -76.943
bonds (distance) P-C4' energy: -67.233
flat angles C4'-P-C4' energy: -82.448
flat angles P-C4'-P energy: -62.663
tors. eta vs tors. theta energy: -99.786
Dist. restrs. and SS energy: 4.929 (S_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: 146
Temperature: 0.950000
Total energy: -1312.206903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.206903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.500564 (E_RNA)
where:
Base-Base interactions energy: -956.128
where: short stacking energy: -370.397
Base-Backbone interact. energy: -1.330
local terms energy: -362.042618
where:
bonds (distance) C4'-P energy: -67.662
bonds (distance) P-C4' energy: -59.323
flat angles C4'-P-C4' energy: -80.118
flat angles P-C4'-P energy: -52.739
tors. eta vs tors. theta energy: -102.200
Dist. restrs. and SS energy: 7.294 (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: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1291.612394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.612394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.353390 (E_RNA)
where:
Base-Base interactions energy: -931.971
where: short stacking energy: -374.239
Base-Backbone interact. energy: -0.143
local terms energy: -361.239624
where:
bonds (distance) C4'-P energy: -61.413
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -76.602
flat angles P-C4'-P energy: -54.152
tors. eta vs tors. theta energy: -105.290
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: 4, replica: 7
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1218.037352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.037352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.039974 (E_RNA)
where:
Base-Base interactions energy: -867.101
where: short stacking energy: -346.385
Base-Backbone interact. energy: -0.296
local terms energy: -355.643096
where:
bonds (distance) C4'-P energy: -66.678
bonds (distance) P-C4' energy: -66.141
flat angles C4'-P-C4' energy: -78.480
flat angles P-C4'-P energy: -46.833
tors. eta vs tors. theta energy: -97.512
Dist. restrs. and SS energy: 5.003 (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: 8
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1187.846580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.846580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.615766 (E_RNA)
where:
Base-Base interactions energy: -849.475
where: short stacking energy: -341.307
Base-Backbone interact. energy: -2.554
local terms energy: -345.586860
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -74.229
flat angles C4'-P-C4' energy: -73.318
flat angles P-C4'-P energy: -49.454
tors. eta vs tors. theta energy: -94.225
Dist. restrs. and SS energy: 9.769 (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: 5
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1190.653460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.653460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.191154 (E_RNA)
where:
Base-Base interactions energy: -855.041
where: short stacking energy: -324.951
Base-Backbone interact. energy: -1.094
local terms energy: -336.056352
where:
bonds (distance) C4'-P energy: -57.213
bonds (distance) P-C4' energy: -55.167
flat angles C4'-P-C4' energy: -84.444
flat angles P-C4'-P energy: -47.238
tors. eta vs tors. theta energy: -91.993
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: 7, replica: 1
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1118.820478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.820478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.878314 (E_RNA)
where:
Base-Base interactions energy: -805.788
where: short stacking energy: -326.934
Base-Backbone interact. energy: 2.357
local terms energy: -321.447774
where:
bonds (distance) C4'-P energy: -55.199
bonds (distance) P-C4' energy: -64.190
flat angles C4'-P-C4' energy: -68.821
flat angles P-C4'-P energy: -42.815
tors. eta vs tors. theta energy: -90.424
Dist. restrs. and SS energy: 6.058 (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: 2
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1001.317578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.317578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.217780 (E_RNA)
where:
Base-Base interactions energy: -717.222
where: short stacking energy: -275.350
Base-Backbone interact. energy: 4.623
local terms energy: -301.618905
where:
bonds (distance) C4'-P energy: -58.309
bonds (distance) P-C4' energy: -51.874
flat angles C4'-P-C4' energy: -73.080
flat angles P-C4'-P energy: -43.091
tors. eta vs tors. theta energy: -75.265
Dist. restrs. and SS energy: 12.900 (S_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: -992.523263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.523263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.096012 (E_RNA)
where:
Base-Base interactions energy: -723.956
where: short stacking energy: -280.038
Base-Backbone interact. energy: 0.626
local terms energy: -282.765753
where:
bonds (distance) C4'-P energy: -52.319
bonds (distance) P-C4' energy: -66.690
flat angles C4'-P-C4' energy: -64.856
flat angles P-C4'-P energy: -33.331
tors. eta vs tors. theta energy: -65.570
Dist. restrs. and SS energy: 13.573 (S_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: 146
Temperature: 1.350000
Total energy: -913.572269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.572269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.301810 (E_RNA)
where:
Base-Base interactions energy: -652.089
where: short stacking energy: -250.468
Base-Backbone interact. energy: -0.063
local terms energy: -276.149772
where:
bonds (distance) C4'-P energy: -53.110
bonds (distance) P-C4' energy: -60.414
flat angles C4'-P-C4' energy: -66.433
flat angles P-C4'-P energy: -34.700
tors. eta vs tors. theta energy: -61.492
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: 1, replica: 9
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1337.737736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.737736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.513001 (E_RNA)
where:
Base-Base interactions energy: -964.870
where: short stacking energy: -375.998
Base-Backbone interact. energy: -1.535
local terms energy: -377.108060
where:
bonds (distance) C4'-P energy: -69.552
bonds (distance) P-C4' energy: -76.239
flat angles C4'-P-C4' energy: -78.749
flat angles P-C4'-P energy: -56.584
tors. eta vs tors. theta energy: -95.984
Dist. restrs. and SS energy: 5.775 (S_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: 147
Temperature: 0.950000
Total energy: -1321.304174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.304174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.944139 (E_RNA)
where:
Base-Base interactions energy: -959.511
where: short stacking energy: -372.162
Base-Backbone interact. energy: -1.491
local terms energy: -368.942798
where:
bonds (distance) C4'-P energy: -64.349
bonds (distance) P-C4' energy: -75.281
flat angles C4'-P-C4' energy: -74.311
flat angles P-C4'-P energy: -52.949
tors. eta vs tors. theta energy: -102.053
Dist. restrs. and SS energy: 8.640 (S_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: -1295.412056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.412056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.333118 (E_RNA)
where:
Base-Base interactions energy: -922.889
where: short stacking energy: -365.870
Base-Backbone interact. energy: 3.441
local terms energy: -380.885533
where:
bonds (distance) C4'-P energy: -57.947
bonds (distance) P-C4' energy: -81.409
flat angles C4'-P-C4' energy: -81.110
flat angles P-C4'-P energy: -49.901
tors. eta vs tors. theta energy: -110.519
Dist. restrs. and SS energy: 4.921 (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: 8
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1207.049474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.049474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.305598 (E_RNA)
where:
Base-Base interactions energy: -860.479
where: short stacking energy: -355.582
Base-Backbone interact. energy: 4.679
local terms energy: -360.505435
where:
bonds (distance) C4'-P energy: -60.629
bonds (distance) P-C4' energy: -78.849
flat angles C4'-P-C4' energy: -77.953
flat angles P-C4'-P energy: -50.809
tors. eta vs tors. theta energy: -92.266
Dist. restrs. and SS energy: 9.256 (S_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: 147
Temperature: 1.100000
Total energy: -1196.881810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.881810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.536374 (E_RNA)
where:
Base-Base interactions energy: -865.056
where: short stacking energy: -337.133
Base-Backbone interact. energy: -0.970
local terms energy: -337.510897
where:
bonds (distance) C4'-P energy: -60.910
bonds (distance) P-C4' energy: -71.996
flat angles C4'-P-C4' energy: -64.030
flat angles P-C4'-P energy: -47.843
tors. eta vs tors. theta energy: -92.732
Dist. restrs. and SS energy: 6.655 (S_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: 147
Temperature: 1.150000
Total energy: -1215.490784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.490784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.609535 (E_RNA)
where:
Base-Base interactions energy: -871.690
where: short stacking energy: -349.146
Base-Backbone interact. energy: -0.899
local terms energy: -345.020039
where:
bonds (distance) C4'-P energy: -67.938
bonds (distance) P-C4' energy: -61.384
flat angles C4'-P-C4' energy: -70.544
flat angles P-C4'-P energy: -49.365
tors. eta vs tors. theta energy: -95.789
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: 1
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -1113.980501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.980501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.979082 (E_RNA)
where:
Base-Base interactions energy: -794.142
where: short stacking energy: -318.551
Base-Backbone interact. energy: 2.327
local terms energy: -327.163282
where:
bonds (distance) C4'-P energy: -67.427
bonds (distance) P-C4' energy: -61.627
flat angles C4'-P-C4' energy: -57.878
flat angles P-C4'-P energy: -51.179
tors. eta vs tors. theta energy: -89.051
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: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -1047.075742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.075742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.525246 (E_RNA)
where:
Base-Base interactions energy: -742.414
where: short stacking energy: -299.727
Base-Backbone interact. energy: 3.373
local terms energy: -314.484639
where:
bonds (distance) C4'-P energy: -63.011
bonds (distance) P-C4' energy: -59.457
flat angles C4'-P-C4' energy: -73.816
flat angles P-C4'-P energy: -46.987
tors. eta vs tors. theta energy: -71.213
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: 9, replica: 2
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -1013.926866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.926866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.870576 (E_RNA)
where:
Base-Base interactions energy: -739.354
where: short stacking energy: -284.835
Base-Backbone interact. energy: 6.868
local terms energy: -290.384257
where:
bonds (distance) C4'-P energy: -56.287
bonds (distance) P-C4' energy: -68.777
flat angles C4'-P-C4' energy: -64.028
flat angles P-C4'-P energy: -31.922
tors. eta vs tors. theta energy: -69.370
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: 10, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -925.638975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.638975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.895364 (E_RNA)
where:
Base-Base interactions energy: -656.915
where: short stacking energy: -263.995
Base-Backbone interact. energy: 0.788
local terms energy: -286.768021
where:
bonds (distance) C4'-P energy: -64.105
bonds (distance) P-C4' energy: -41.942
flat angles C4'-P-C4' energy: -62.342
flat angles P-C4'-P energy: -46.236
tors. eta vs tors. theta energy: -72.142
Dist. restrs. and SS energy: 17.256 (S_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: 148
Temperature: 0.900000
Total energy: -1364.607094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.607094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.396357 (E_RNA)
where:
Base-Base interactions energy: -990.675
where: short stacking energy: -379.626
Base-Backbone interact. energy: -1.825
local terms energy: -378.896838
where:
bonds (distance) C4'-P energy: -69.078
bonds (distance) P-C4' energy: -77.897
flat angles C4'-P-C4' energy: -75.895
flat angles P-C4'-P energy: -54.002
tors. eta vs tors. theta energy: -102.024
Dist. restrs. and SS energy: 6.789 (S_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: -1313.437512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.437512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.832988 (E_RNA)
where:
Base-Base interactions energy: -936.418
where: short stacking energy: -361.876
Base-Backbone interact. energy: -1.795
local terms energy: -379.619683
where:
bonds (distance) C4'-P energy: -65.694
bonds (distance) P-C4' energy: -70.859
flat angles C4'-P-C4' energy: -89.104
flat angles P-C4'-P energy: -57.823
tors. eta vs tors. theta energy: -96.140
Dist. restrs. and SS energy: 4.395 (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: 10
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1293.388108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.388108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.994946 (E_RNA)
where:
Base-Base interactions energy: -921.061
where: short stacking energy: -371.371
Base-Backbone interact. energy: -1.390
local terms energy: -372.543764
where:
bonds (distance) C4'-P energy: -73.801
bonds (distance) P-C4' energy: -70.275
flat angles C4'-P-C4' energy: -77.728
flat angles P-C4'-P energy: -45.716
tors. eta vs tors. theta energy: -105.024
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: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1187.996429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.996429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.743870 (E_RNA)
where:
Base-Base interactions energy: -863.415
where: short stacking energy: -352.542
Base-Backbone interact. energy: 0.474
local terms energy: -335.802643
where:
bonds (distance) C4'-P energy: -58.647
bonds (distance) P-C4' energy: -68.339
flat angles C4'-P-C4' energy: -74.912
flat angles P-C4'-P energy: -40.039
tors. eta vs tors. theta energy: -93.866
Dist. restrs. and SS energy: 10.747 (S_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: 148
Temperature: 1.100000
Total energy: -1229.669915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.669915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.102078 (E_RNA)
where:
Base-Base interactions energy: -870.944
where: short stacking energy: -349.400
Base-Backbone interact. energy: -0.234
local terms energy: -361.924536
where:
bonds (distance) C4'-P energy: -57.555
bonds (distance) P-C4' energy: -65.754
flat angles C4'-P-C4' energy: -84.794
flat angles P-C4'-P energy: -51.090
tors. eta vs tors. theta energy: -102.731
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: 6, replica: 7
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1186.737657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.737657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.782005 (E_RNA)
where:
Base-Base interactions energy: -873.049
where: short stacking energy: -372.062
Base-Backbone interact. energy: -1.006
local terms energy: -324.726683
where:
bonds (distance) C4'-P energy: -49.337
bonds (distance) P-C4' energy: -48.928
flat angles C4'-P-C4' energy: -76.256
flat angles P-C4'-P energy: -56.671
tors. eta vs tors. theta energy: -93.534
Dist. restrs. and SS energy: 12.044 (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: 1
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -1118.275743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.275743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.216120 (E_RNA)
where:
Base-Base interactions energy: -820.358
where: short stacking energy: -312.208
Base-Backbone interact. energy: 4.298
local terms energy: -305.156846
where:
bonds (distance) C4'-P energy: -61.693
bonds (distance) P-C4' energy: -66.940
flat angles C4'-P-C4' energy: -71.876
flat angles P-C4'-P energy: -33.659
tors. eta vs tors. theta energy: -70.990
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: 8, replica: 4
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -1033.734276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.734276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.117691 (E_RNA)
where:
Base-Base interactions energy: -773.892
where: short stacking energy: -282.291
Base-Backbone interact. energy: -1.185
local terms energy: -265.040647
where:
bonds (distance) C4'-P energy: -58.076
bonds (distance) P-C4' energy: -44.854
flat angles C4'-P-C4' energy: -67.635
flat angles P-C4'-P energy: -29.695
tors. eta vs tors. theta energy: -64.780
Dist. restrs. and SS energy: 6.383 (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: 2
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -1013.231982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.231982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.623613 (E_RNA)
where:
Base-Base interactions energy: -739.605
where: short stacking energy: -289.785
Base-Backbone interact. energy: 2.029
local terms energy: -287.047804
where:
bonds (distance) C4'-P energy: -55.468
bonds (distance) P-C4' energy: -51.361
flat angles C4'-P-C4' energy: -57.865
flat angles P-C4'-P energy: -41.313
tors. eta vs tors. theta energy: -81.040
Dist. restrs. and SS energy: 11.392 (S_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: 148
Temperature: 1.350000
Total energy: -889.347626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.347626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.243290 (E_RNA)
where:
Base-Base interactions energy: -643.570
where: short stacking energy: -245.749
Base-Backbone interact. energy: -2.848
local terms energy: -263.825657
where:
bonds (distance) C4'-P energy: -56.422
bonds (distance) P-C4' energy: -66.795
flat angles C4'-P-C4' energy: -57.050
flat angles P-C4'-P energy: -31.617
tors. eta vs tors. theta energy: -51.942
Dist. restrs. and SS energy: 20.896 (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: 6
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1364.714477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.714477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.585529 (E_RNA)
where:
Base-Base interactions energy: -983.375
where: short stacking energy: -408.267
Base-Backbone interact. energy: -1.829
local terms energy: -386.382186
where:
bonds (distance) C4'-P energy: -77.101
bonds (distance) P-C4' energy: -63.515
flat angles C4'-P-C4' energy: -87.213
flat angles P-C4'-P energy: -55.076
tors. eta vs tors. theta energy: -103.477
Dist. restrs. and SS energy: 6.871 (S_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: -1325.045494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.045494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.742174 (E_RNA)
where:
Base-Base interactions energy: -952.582
where: short stacking energy: -374.027
Base-Backbone interact. energy: -1.278
local terms energy: -376.882220
where:
bonds (distance) C4'-P energy: -63.460
bonds (distance) P-C4' energy: -61.582
flat angles C4'-P-C4' energy: -88.805
flat angles P-C4'-P energy: -66.397
tors. eta vs tors. theta energy: -96.639
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: 3, replica: 10
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1256.540864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.540864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.484452 (E_RNA)
where:
Base-Base interactions energy: -898.669
where: short stacking energy: -357.694
Base-Backbone interact. energy: 4.259
local terms energy: -366.074332
where:
bonds (distance) C4'-P energy: -74.877
bonds (distance) P-C4' energy: -73.481
flat angles C4'-P-C4' energy: -79.259
flat angles P-C4'-P energy: -51.939
tors. eta vs tors. theta energy: -86.517
Dist. restrs. and SS energy: 3.944 (S_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: 149
Temperature: 1.050000
Total energy: -1267.751343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.751343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.320845 (E_RNA)
where:
Base-Base interactions energy: -898.229
where: short stacking energy: -354.623
Base-Backbone interact. energy: -1.266
local terms energy: -371.825532
where:
bonds (distance) C4'-P energy: -67.467
bonds (distance) P-C4' energy: -68.467
flat angles C4'-P-C4' energy: -78.653
flat angles P-C4'-P energy: -54.855
tors. eta vs tors. theta energy: -102.384
Dist. restrs. and SS energy: 3.570 (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: 8
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1179.253315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.253315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.958238 (E_RNA)
where:
Base-Base interactions energy: -834.674
where: short stacking energy: -335.068
Base-Backbone interact. energy: 1.932
local terms energy: -352.215954
where:
bonds (distance) C4'-P energy: -61.580
bonds (distance) P-C4' energy: -73.701
flat angles C4'-P-C4' energy: -74.182
flat angles P-C4'-P energy: -52.175
tors. eta vs tors. theta energy: -90.579
Dist. restrs. and SS energy: 5.705 (S_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: 149
Temperature: 1.150000
Total energy: -1187.395935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.395935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.958544 (E_RNA)
where:
Base-Base interactions energy: -854.328
where: short stacking energy: -346.842
Base-Backbone interact. energy: -0.279
local terms energy: -337.351596
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -60.410
flat angles C4'-P-C4' energy: -80.013
flat angles P-C4'-P energy: -47.702
tors. eta vs tors. theta energy: -88.473
Dist. restrs. and SS energy: 4.563 (S_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: 149
Temperature: 1.200000
Total energy: -1109.508515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.508515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.686119 (E_RNA)
where:
Base-Base interactions energy: -791.076
where: short stacking energy: -319.131
Base-Backbone interact. energy: -0.553
local terms energy: -324.057338
where:
bonds (distance) C4'-P energy: -60.787
bonds (distance) P-C4' energy: -62.776
flat angles C4'-P-C4' energy: -73.421
flat angles P-C4'-P energy: -43.446
tors. eta vs tors. theta energy: -83.627
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: 8, replica: 4
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -1022.582895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.582895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.658280 (E_RNA)
where:
Base-Base interactions energy: -734.031
where: short stacking energy: -272.840
Base-Backbone interact. energy: 2.081
local terms energy: -300.708493
where:
bonds (distance) C4'-P energy: -67.068
bonds (distance) P-C4' energy: -61.076
flat angles C4'-P-C4' energy: -68.246
flat angles P-C4'-P energy: -41.334
tors. eta vs tors. theta energy: -62.985
Dist. restrs. and SS energy: 10.075 (S_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: 149
Temperature: 1.300000
Total energy: -1003.342573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.342573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.285760 (E_RNA)
where:
Base-Base interactions energy: -740.523
where: short stacking energy: -294.910
Base-Backbone interact. energy: -2.501
local terms energy: -272.262031
where:
bonds (distance) C4'-P energy: -40.655
bonds (distance) P-C4' energy: -50.006
flat angles C4'-P-C4' energy: -71.734
flat angles P-C4'-P energy: -36.940
tors. eta vs tors. theta energy: -72.927
Dist. restrs. and SS energy: 11.943 (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: 149
Temperature: 1.350000
Total energy: -917.041001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.041001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.651875 (E_RNA)
where:
Base-Base interactions energy: -676.421
where: short stacking energy: -260.715
Base-Backbone interact. energy: 3.561
local terms energy: -259.792047
where:
bonds (distance) C4'-P energy: -51.311
bonds (distance) P-C4' energy: -56.414
flat angles C4'-P-C4' energy: -60.117
flat angles P-C4'-P energy: -30.830
tors. eta vs tors. theta energy: -61.120
Dist. restrs. and SS energy: 15.611 (S_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: 150
Temperature: 0.900000
Total energy: -1340.163830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.163830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.214902 (E_RNA)
where:
Base-Base interactions energy: -972.211
where: short stacking energy: -373.375
Base-Backbone interact. energy: -2.969
local terms energy: -370.035375
where:
bonds (distance) C4'-P energy: -70.105
bonds (distance) P-C4' energy: -69.822
flat angles C4'-P-C4' energy: -84.019
flat angles P-C4'-P energy: -51.335
tors. eta vs tors. theta energy: -94.754
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: 2, replica: 6
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1337.612230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.612230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.722833 (E_RNA)
where:
Base-Base interactions energy: -974.412
where: short stacking energy: -371.768
Base-Backbone interact. energy: -1.622
local terms energy: -369.688733
where:
bonds (distance) C4'-P energy: -60.459
bonds (distance) P-C4' energy: -81.151
flat angles C4'-P-C4' energy: -76.790
flat angles P-C4'-P energy: -54.118
tors. eta vs tors. theta energy: -97.170
Dist. restrs. and SS energy: 8.111 (S_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: -1273.710366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.710366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.001619 (E_RNA)
where:
Base-Base interactions energy: -918.733
where: short stacking energy: -380.362
Base-Backbone interact. energy: 0.784
local terms energy: -358.052724
where:
bonds (distance) C4'-P energy: -56.078
bonds (distance) P-C4' energy: -73.719
flat angles C4'-P-C4' energy: -78.214
flat angles P-C4'-P energy: -47.858
tors. eta vs tors. theta energy: -102.184
Dist. restrs. and SS energy: 2.291 (S_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: 150
Temperature: 1.050000
Total energy: -1247.586049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.586049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.571722 (E_RNA)
where:
Base-Base interactions energy: -897.517
where: short stacking energy: -346.703
Base-Backbone interact. energy: 1.767
local terms energy: -352.821975
where:
bonds (distance) C4'-P energy: -67.810
bonds (distance) P-C4' energy: -58.294
flat angles C4'-P-C4' energy: -75.567
flat angles P-C4'-P energy: -55.712
tors. eta vs tors. theta energy: -95.439
Dist. restrs. and SS energy: 0.986 (S_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: 150
Temperature: 1.100000
Total energy: -1203.410146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.410146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.031397 (E_RNA)
where:
Base-Base interactions energy: -860.519
where: short stacking energy: -335.948
Base-Backbone interact. energy: 0.004
local terms energy: -348.516159
where:
bonds (distance) C4'-P energy: -63.425
bonds (distance) P-C4' energy: -64.998
flat angles C4'-P-C4' energy: -79.260
flat angles P-C4'-P energy: -50.485
tors. eta vs tors. theta energy: -90.348
Dist. restrs. and SS energy: 5.621 (S_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: 150
Temperature: 1.150000
Total energy: -1130.342302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.342302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.458706 (E_RNA)
where:
Base-Base interactions energy: -814.671
where: short stacking energy: -327.089
Base-Backbone interact. energy: -1.930
local terms energy: -319.857129
where:
bonds (distance) C4'-P energy: -53.285
bonds (distance) P-C4' energy: -66.486
flat angles C4'-P-C4' energy: -64.534
flat angles P-C4'-P energy: -50.071
tors. eta vs tors. theta energy: -85.481
Dist. restrs. and SS energy: 6.116 (S_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: 150
Temperature: 1.200000
Total energy: -1070.344414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.344414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.093310 (E_RNA)
where:
Base-Base interactions energy: -781.453
where: short stacking energy: -306.858
Base-Backbone interact. energy: 0.352
local terms energy: -298.992900
where:
bonds (distance) C4'-P energy: -42.928
bonds (distance) P-C4' energy: -46.994
flat angles C4'-P-C4' energy: -72.186
flat angles P-C4'-P energy: -50.359
tors. eta vs tors. theta energy: -86.526
Dist. restrs. and SS energy: 9.749 (S_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: 150
Temperature: 1.250000
Total energy: -1103.086652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.086652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.541720 (E_RNA)
where:
Base-Base interactions energy: -801.634
where: short stacking energy: -303.095
Base-Backbone interact. energy: -0.001
local terms energy: -304.906755
where:
bonds (distance) C4'-P energy: -52.701
bonds (distance) P-C4' energy: -44.961
flat angles C4'-P-C4' energy: -77.000
flat angles P-C4'-P energy: -43.615
tors. eta vs tors. theta energy: -86.630
Dist. restrs. and SS energy: 3.455 (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: 2
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -1019.429784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.429784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.660064 (E_RNA)
where:
Base-Base interactions energy: -731.312
where: short stacking energy: -275.170
Base-Backbone interact. energy: -0.597
local terms energy: -294.751173
where:
bonds (distance) C4'-P energy: -57.383
bonds (distance) P-C4' energy: -69.528
flat angles C4'-P-C4' energy: -60.910
flat angles P-C4'-P energy: -41.093
tors. eta vs tors. theta energy: -65.837
Dist. restrs. and SS energy: 7.230 (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: 150
Temperature: 1.350000
Total energy: -886.327999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.327999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.214955 (E_RNA)
where:
Base-Base interactions energy: -647.823
where: short stacking energy: -244.144
Base-Backbone interact. energy: -0.886
local terms energy: -250.505972
where:
bonds (distance) C4'-P energy: -55.685
bonds (distance) P-C4' energy: -47.156
flat angles C4'-P-C4' energy: -51.631
flat angles P-C4'-P energy: -41.307
tors. eta vs tors. theta energy: -54.727
Dist. restrs. and SS energy: 12.887 (S_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: 151
Temperature: 0.900000
Total energy: -1346.141886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.141886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.994919 (E_RNA)
where:
Base-Base interactions energy: -968.205
where: short stacking energy: -371.455
Base-Backbone interact. energy: -2.338
local terms energy: -380.452159
where:
bonds (distance) C4'-P energy: -73.808
bonds (distance) P-C4' energy: -72.000
flat angles C4'-P-C4' energy: -83.014
flat angles P-C4'-P energy: -52.550
tors. eta vs tors. theta energy: -99.079
Dist. restrs. and SS energy: 4.853 (S_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: 151
Temperature: 0.950000
Total energy: -1329.805229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.805229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.309992 (E_RNA)
where:
Base-Base interactions energy: -965.729
where: short stacking energy: -384.001
Base-Backbone interact. energy: -0.330
local terms energy: -374.251123
where:
bonds (distance) C4'-P energy: -71.068
bonds (distance) P-C4' energy: -67.668
flat angles C4'-P-C4' energy: -79.994
flat angles P-C4'-P energy: -56.292
tors. eta vs tors. theta energy: -99.230
Dist. restrs. and SS energy: 10.505 (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: 10
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1295.327199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.327199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.394483 (E_RNA)
where:
Base-Base interactions energy: -926.914
where: short stacking energy: -389.148
Base-Backbone interact. energy: -1.054
local terms energy: -371.426213
where:
bonds (distance) C4'-P energy: -68.290
bonds (distance) P-C4' energy: -69.421
flat angles C4'-P-C4' energy: -82.893
flat angles P-C4'-P energy: -49.942
tors. eta vs tors. theta energy: -100.881
Dist. restrs. and SS energy: 4.067 (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: 7
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1243.047115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.047115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.410202 (E_RNA)
where:
Base-Base interactions energy: -918.362
where: short stacking energy: -352.217
Base-Backbone interact. energy: -0.794
local terms energy: -329.254219
where:
bonds (distance) C4'-P energy: -62.255
bonds (distance) P-C4' energy: -63.247
flat angles C4'-P-C4' energy: -72.955
flat angles P-C4'-P energy: -37.482
tors. eta vs tors. theta energy: -93.315
Dist. restrs. and SS energy: 5.363 (S_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: 151
Temperature: 1.100000
Total energy: -1226.751967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.751967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.274057 (E_RNA)
where:
Base-Base interactions energy: -879.756
where: short stacking energy: -359.256
Base-Backbone interact. energy: -0.914
local terms energy: -348.603400
where:
bonds (distance) C4'-P energy: -65.504
bonds (distance) P-C4' energy: -73.493
flat angles C4'-P-C4' energy: -73.375
flat angles P-C4'-P energy: -43.992
tors. eta vs tors. theta energy: -92.240
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: 6, replica: 8
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1116.611281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.611281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.628850 (E_RNA)
where:
Base-Base interactions energy: -803.300
where: short stacking energy: -319.627
Base-Backbone interact. energy: 0.110
local terms energy: -321.438556
where:
bonds (distance) C4'-P energy: -58.436
bonds (distance) P-C4' energy: -70.111
flat angles C4'-P-C4' energy: -67.966
flat angles P-C4'-P energy: -46.672
tors. eta vs tors. theta energy: -78.254
Dist. restrs. and SS energy: 8.018 (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: 4
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -1074.078232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.078232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.291057 (E_RNA)
where:
Base-Base interactions energy: -767.843
where: short stacking energy: -287.973
Base-Backbone interact. energy: -0.903
local terms energy: -313.545511
where:
bonds (distance) C4'-P energy: -66.373
bonds (distance) P-C4' energy: -72.220
flat angles C4'-P-C4' energy: -57.856
flat angles P-C4'-P energy: -42.845
tors. eta vs tors. theta energy: -74.252
Dist. restrs. and SS energy: 8.213 (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: 1
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -1086.087628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.158953 (E_RNA)
where:
Base-Base interactions energy: -790.903
where: short stacking energy: -289.012
Base-Backbone interact. energy: 0.133
local terms energy: -301.388907
where:
bonds (distance) C4'-P energy: -58.839
bonds (distance) P-C4' energy: -61.620
flat angles C4'-P-C4' energy: -66.921
flat angles P-C4'-P energy: -35.559
tors. eta vs tors. theta energy: -78.449
Dist. restrs. and SS energy: 6.071 (S_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: 151
Temperature: 1.300000
Total energy: -1000.706316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.706316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.451534 (E_RNA)
where:
Base-Base interactions energy: -727.489
where: short stacking energy: -279.507
Base-Backbone interact. energy: -0.404
local terms energy: -291.558180
where:
bonds (distance) C4'-P energy: -53.894
bonds (distance) P-C4' energy: -60.006
flat angles C4'-P-C4' energy: -70.142
flat angles P-C4'-P energy: -45.329
tors. eta vs tors. theta energy: -62.188
Dist. restrs. and SS energy: 18.745 (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: 151
Temperature: 1.350000
Total energy: -904.445177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.445177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.338437 (E_RNA)
where:
Base-Base interactions energy: -630.671
where: short stacking energy: -249.819
Base-Backbone interact. energy: 0.033
local terms energy: -288.699641
where:
bonds (distance) C4'-P energy: -65.301
bonds (distance) P-C4' energy: -53.159
flat angles C4'-P-C4' energy: -58.694
flat angles P-C4'-P energy: -48.830
tors. eta vs tors. theta energy: -62.716
Dist. restrs. and SS energy: 14.893 (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: 6
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1366.458440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.458440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.047158 (E_RNA)
where:
Base-Base interactions energy: -995.484
where: short stacking energy: -393.124
Base-Backbone interact. energy: 0.455
local terms energy: -379.017579
where:
bonds (distance) C4'-P energy: -66.968
bonds (distance) P-C4' energy: -72.819
flat angles C4'-P-C4' energy: -84.260
flat angles P-C4'-P energy: -49.621
tors. eta vs tors. theta energy: -105.349
Dist. restrs. and SS energy: 7.589 (S_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: -1321.774208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.774208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.070984 (E_RNA)
where:
Base-Base interactions energy: -957.153
where: short stacking energy: -366.068
Base-Backbone interact. energy: -1.924
local terms energy: -365.993943
where:
bonds (distance) C4'-P energy: -57.293
bonds (distance) P-C4' energy: -62.469
flat angles C4'-P-C4' energy: -84.355
flat angles P-C4'-P energy: -59.990
tors. eta vs tors. theta energy: -101.887
Dist. restrs. and SS energy: 3.297 (S_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: -1282.319361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.319361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.896498 (E_RNA)
where:
Base-Base interactions energy: -929.922
where: short stacking energy: -373.719
Base-Backbone interact. energy: -0.937
local terms energy: -355.037692
where:
bonds (distance) C4'-P energy: -62.088
bonds (distance) P-C4' energy: -72.421
flat angles C4'-P-C4' energy: -79.962
flat angles P-C4'-P energy: -40.495
tors. eta vs tors. theta energy: -100.072
Dist. restrs. and SS energy: 3.577 (S_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: 152
Temperature: 1.050000
Total energy: -1210.809613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.809613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.397424 (E_RNA)
where:
Base-Base interactions energy: -878.363
where: short stacking energy: -334.883
Base-Backbone interact. energy: -1.899
local terms energy: -339.135474
where:
bonds (distance) C4'-P energy: -70.472
bonds (distance) P-C4' energy: -62.851
flat angles C4'-P-C4' energy: -73.975
flat angles P-C4'-P energy: -37.680
tors. eta vs tors. theta energy: -94.157
Dist. restrs. and SS energy: 8.588 (S_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: 152
Temperature: 1.100000
Total energy: -1213.199513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.199513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.604341 (E_RNA)
where:
Base-Base interactions energy: -887.774
where: short stacking energy: -355.288
Base-Backbone interact. energy: -2.226
local terms energy: -326.603968
where:
bonds (distance) C4'-P energy: -62.551
bonds (distance) P-C4' energy: -55.013
flat angles C4'-P-C4' energy: -69.819
flat angles P-C4'-P energy: -47.749
tors. eta vs tors. theta energy: -91.472
Dist. restrs. and SS energy: 3.405 (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: 152
Temperature: 1.150000
Total energy: -1147.479067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.479067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.331216 (E_RNA)
where:
Base-Base interactions energy: -816.276
where: short stacking energy: -323.239
Base-Backbone interact. energy: 2.458
local terms energy: -340.512633
where:
bonds (distance) C4'-P energy: -64.346
bonds (distance) P-C4' energy: -75.968
flat angles C4'-P-C4' energy: -70.601
flat angles P-C4'-P energy: -39.804
tors. eta vs tors. theta energy: -89.794
Dist. restrs. and SS energy: 6.852 (S_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: 152
Temperature: 1.200000
Total energy: -1067.401372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.401372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.213422 (E_RNA)
where:
Base-Base interactions energy: -745.882
where: short stacking energy: -285.295
Base-Backbone interact. energy: -3.188
local terms energy: -325.143313
where:
bonds (distance) C4'-P energy: -61.679
bonds (distance) P-C4' energy: -62.610
flat angles C4'-P-C4' energy: -76.265
flat angles P-C4'-P energy: -39.131
tors. eta vs tors. theta energy: -85.458
Dist. restrs. and SS energy: 6.812 (S_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: 152
Temperature: 1.250000
Total energy: -1085.794816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.794816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.771875 (E_RNA)
where:
Base-Base interactions energy: -784.657
where: short stacking energy: -306.906
Base-Backbone interact. energy: -1.140
local terms energy: -302.974804
where:
bonds (distance) C4'-P energy: -68.442
bonds (distance) P-C4' energy: -54.281
flat angles C4'-P-C4' energy: -61.355
flat angles P-C4'-P energy: -37.770
tors. eta vs tors. theta energy: -81.127
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: 9, replica: 3
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -916.643840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.643840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.280230 (E_RNA)
where:
Base-Base interactions energy: -652.891
where: short stacking energy: -260.872
Base-Backbone interact. energy: 1.014
local terms energy: -279.402645
where:
bonds (distance) C4'-P energy: -44.031
bonds (distance) P-C4' energy: -72.464
flat angles C4'-P-C4' energy: -72.838
flat angles P-C4'-P energy: -34.870
tors. eta vs tors. theta energy: -55.200
Dist. restrs. and SS energy: 14.636 (S_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: 152
Temperature: 1.350000
Total energy: -967.065263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.065263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.022344 (E_RNA)
where:
Base-Base interactions energy: -706.166
where: short stacking energy: -284.745
Base-Backbone interact. energy: -0.540
local terms energy: -278.316108
where:
bonds (distance) C4'-P energy: -60.403
bonds (distance) P-C4' energy: -54.200
flat angles C4'-P-C4' energy: -66.641
flat angles P-C4'-P energy: -29.613
tors. eta vs tors. theta energy: -67.460
Dist. restrs. and SS energy: 17.957 (S_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: 153
Temperature: 0.900000
Total energy: -1356.581177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.581177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.279010 (E_RNA)
where:
Base-Base interactions energy: -988.174
where: short stacking energy: -386.992
Base-Backbone interact. energy: -1.446
local terms energy: -373.658883
where:
bonds (distance) C4'-P energy: -66.506
bonds (distance) P-C4' energy: -75.404
flat angles C4'-P-C4' energy: -72.284
flat angles P-C4'-P energy: -54.554
tors. eta vs tors. theta energy: -104.911
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: 2, replica: 9
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1326.173608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.173608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.988489 (E_RNA)
where:
Base-Base interactions energy: -967.702
where: short stacking energy: -373.869
Base-Backbone interact. energy: -0.122
local terms energy: -363.165109
where:
bonds (distance) C4'-P energy: -64.339
bonds (distance) P-C4' energy: -69.444
flat angles C4'-P-C4' energy: -82.317
flat angles P-C4'-P energy: -48.828
tors. eta vs tors. theta energy: -98.237
Dist. restrs. and SS energy: 4.815 (S_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: -1283.118761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.118761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.846861 (E_RNA)
where:
Base-Base interactions energy: -930.059
where: short stacking energy: -371.880
Base-Backbone interact. energy: -0.879
local terms energy: -353.908902
where:
bonds (distance) C4'-P energy: -49.328
bonds (distance) P-C4' energy: -67.511
flat angles C4'-P-C4' energy: -84.379
flat angles P-C4'-P energy: -56.096
tors. eta vs tors. theta energy: -96.594
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: 4, replica: 5
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1251.779494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.779494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.732203 (E_RNA)
where:
Base-Base interactions energy: -885.321
where: short stacking energy: -357.465
Base-Backbone interact. energy: -1.100
local terms energy: -368.311341
where:
bonds (distance) C4'-P energy: -60.711
bonds (distance) P-C4' energy: -77.671
flat angles C4'-P-C4' energy: -78.343
flat angles P-C4'-P energy: -51.838
tors. eta vs tors. theta energy: -99.748
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: 5, replica: 7
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1212.666659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.666659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.836533 (E_RNA)
where:
Base-Base interactions energy: -863.579
where: short stacking energy: -340.417
Base-Backbone interact. energy: -4.316
local terms energy: -352.940989
where:
bonds (distance) C4'-P energy: -70.410
bonds (distance) P-C4' energy: -62.913
flat angles C4'-P-C4' energy: -76.153
flat angles P-C4'-P energy: -52.444
tors. eta vs tors. theta energy: -91.021
Dist. restrs. and SS energy: 8.170 (S_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: 153
Temperature: 1.150000
Total energy: -1148.189438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.189438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.629753 (E_RNA)
where:
Base-Base interactions energy: -836.797
where: short stacking energy: -327.901
Base-Backbone interact. energy: 1.229
local terms energy: -320.061820
where:
bonds (distance) C4'-P energy: -62.657
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -70.571
flat angles P-C4'-P energy: -37.007
tors. eta vs tors. theta energy: -90.150
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: 7, replica: 4
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -1066.240958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.240958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.296338 (E_RNA)
where:
Base-Base interactions energy: -772.152
where: short stacking energy: -316.630
Base-Backbone interact. energy: -0.139
local terms energy: -306.005708
where:
bonds (distance) C4'-P energy: -53.845
bonds (distance) P-C4' energy: -63.923
flat angles C4'-P-C4' energy: -61.835
flat angles P-C4'-P energy: -42.063
tors. eta vs tors. theta energy: -84.340
Dist. restrs. and SS energy: 12.055 (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: 153
Temperature: 1.250000
Total energy: -1086.870360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.870360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.956920 (E_RNA)
where:
Base-Base interactions energy: -778.898
where: short stacking energy: -312.169
Base-Backbone interact. energy: 0.050
local terms energy: -314.108101
where:
bonds (distance) C4'-P energy: -63.665
bonds (distance) P-C4' energy: -53.474
flat angles C4'-P-C4' energy: -69.527
flat angles P-C4'-P energy: -41.907
tors. eta vs tors. theta energy: -85.535
Dist. restrs. and SS energy: 6.087 (S_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: 153
Temperature: 1.300000
Total energy: -925.791949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.791949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.809399 (E_RNA)
where:
Base-Base interactions energy: -663.901
where: short stacking energy: -251.976
Base-Backbone interact. energy: 0.984
local terms energy: -280.892310
where:
bonds (distance) C4'-P energy: -62.913
bonds (distance) P-C4' energy: -56.954
flat angles C4'-P-C4' energy: -61.397
flat angles P-C4'-P energy: -42.544
tors. eta vs tors. theta energy: -57.083
Dist. restrs. and SS energy: 18.017 (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: 2
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -978.483216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.483216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.508319 (E_RNA)
where:
Base-Base interactions energy: -733.384
where: short stacking energy: -288.234
Base-Backbone interact. energy: 1.315
local terms energy: -258.439224
where:
bonds (distance) C4'-P energy: -42.538
bonds (distance) P-C4' energy: -51.912
flat angles C4'-P-C4' energy: -59.185
flat angles P-C4'-P energy: -40.390
tors. eta vs tors. theta energy: -64.413
Dist. restrs. and SS energy: 12.025 (S_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: 154
Temperature: 0.900000
Total energy: -1363.851749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.851749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.428892 (E_RNA)
where:
Base-Base interactions energy: -993.824
where: short stacking energy: -401.065
Base-Backbone interact. energy: -1.579
local terms energy: -377.026627
where:
bonds (distance) C4'-P energy: -65.236
bonds (distance) P-C4' energy: -72.307
flat angles C4'-P-C4' energy: -84.917
flat angles P-C4'-P energy: -49.392
tors. eta vs tors. theta energy: -105.176
Dist. restrs. and SS energy: 8.577 (S_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: -1325.056739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.056739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.948565 (E_RNA)
where:
Base-Base interactions energy: -950.818
where: short stacking energy: -366.581
Base-Backbone interact. energy: -2.896
local terms energy: -377.234823
where:
bonds (distance) C4'-P energy: -70.136
bonds (distance) P-C4' energy: -75.511
flat angles C4'-P-C4' energy: -84.610
flat angles P-C4'-P energy: -49.469
tors. eta vs tors. theta energy: -97.509
Dist. restrs. and SS energy: 5.892 (S_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: 154
Temperature: 1.000000
Total energy: -1286.197303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.197303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.487565 (E_RNA)
where:
Base-Base interactions energy: -908.109
where: short stacking energy: -375.461
Base-Backbone interact. energy: -0.333
local terms energy: -380.045963
where:
bonds (distance) C4'-P energy: -74.315
bonds (distance) P-C4' energy: -65.022
flat angles C4'-P-C4' energy: -82.907
flat angles P-C4'-P energy: -52.668
tors. eta vs tors. theta energy: -105.134
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: 4, replica: 10
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1241.572976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.572976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.791692 (E_RNA)
where:
Base-Base interactions energy: -902.678
where: short stacking energy: -354.246
Base-Backbone interact. energy: -0.518
local terms energy: -341.595441
where:
bonds (distance) C4'-P energy: -60.481
bonds (distance) P-C4' energy: -65.204
flat angles C4'-P-C4' energy: -78.935
flat angles P-C4'-P energy: -46.857
tors. eta vs tors. theta energy: -90.119
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: 5, replica: 7
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1218.048651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.048651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.672468 (E_RNA)
where:
Base-Base interactions energy: -875.787
where: short stacking energy: -350.481
Base-Backbone interact. energy: 0.845
local terms energy: -349.730532
where:
bonds (distance) C4'-P energy: -57.848
bonds (distance) P-C4' energy: -68.183
flat angles C4'-P-C4' energy: -79.955
flat angles P-C4'-P energy: -49.360
tors. eta vs tors. theta energy: -94.384
Dist. restrs. and SS energy: 6.624 (S_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: 154
Temperature: 1.150000
Total energy: -1131.009147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.009147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.844488 (E_RNA)
where:
Base-Base interactions energy: -792.997
where: short stacking energy: -309.708
Base-Backbone interact. energy: 1.140
local terms energy: -350.987558
where:
bonds (distance) C4'-P energy: -74.078
bonds (distance) P-C4' energy: -77.235
flat angles C4'-P-C4' energy: -72.169
flat angles P-C4'-P energy: -41.692
tors. eta vs tors. theta energy: -85.813
Dist. restrs. and SS energy: 11.835 (S_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: 154
Temperature: 1.200000
Total energy: -1113.727067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.727067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.754782 (E_RNA)
where:
Base-Base interactions energy: -794.718
where: short stacking energy: -305.616
Base-Backbone interact. energy: -0.241
local terms energy: -322.795475
where:
bonds (distance) C4'-P energy: -63.770
bonds (distance) P-C4' energy: -56.584
flat angles C4'-P-C4' energy: -68.200
flat angles P-C4'-P energy: -48.252
tors. eta vs tors. theta energy: -85.989
Dist. restrs. and SS energy: 4.028 (S_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: -1067.753069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.753069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.021149 (E_RNA)
where:
Base-Base interactions energy: -782.542
where: short stacking energy: -305.036
Base-Backbone interact. energy: 3.169
local terms energy: -297.647741
where:
bonds (distance) C4'-P energy: -68.982
bonds (distance) P-C4' energy: -58.570
flat angles C4'-P-C4' energy: -59.882
flat angles P-C4'-P energy: -39.042
tors. eta vs tors. theta energy: -71.171
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: 9, replica: 2
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -1020.807312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.807312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.581186 (E_RNA)
where:
Base-Base interactions energy: -756.363
where: short stacking energy: -290.512
Base-Backbone interact. energy: 8.657
local terms energy: -284.875100
where:
bonds (distance) C4'-P energy: -63.471
bonds (distance) P-C4' energy: -53.232
flat angles C4'-P-C4' energy: -71.106
flat angles P-C4'-P energy: -31.895
tors. eta vs tors. theta energy: -65.172
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: 10, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -890.710998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.710998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.256411 (E_RNA)
where:
Base-Base interactions energy: -623.092
where: short stacking energy: -223.371
Base-Backbone interact. energy: 1.253
local terms energy: -282.417618
where:
bonds (distance) C4'-P energy: -65.781
bonds (distance) P-C4' energy: -66.341
flat angles C4'-P-C4' energy: -47.908
flat angles P-C4'-P energy: -44.310
tors. eta vs tors. theta energy: -58.078
Dist. restrs. and SS energy: 13.545 (S_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: 155
Temperature: 0.900000
Total energy: -1351.442314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.360257 (E_RNA)
where:
Base-Base interactions energy: -974.136
where: short stacking energy: -396.457
Base-Backbone interact. energy: -0.851
local terms energy: -383.374031
where:
bonds (distance) C4'-P energy: -54.022
bonds (distance) P-C4' energy: -82.417
flat angles C4'-P-C4' energy: -80.884
flat angles P-C4'-P energy: -58.310
tors. eta vs tors. theta energy: -107.742
Dist. restrs. and SS energy: 6.918 (S_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: -1318.848736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.848736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.803423 (E_RNA)
where:
Base-Base interactions energy: -950.378
where: short stacking energy: -388.784
Base-Backbone interact. energy: -1.977
local terms energy: -370.448750
where:
bonds (distance) C4'-P energy: -77.003
bonds (distance) P-C4' energy: -64.092
flat angles C4'-P-C4' energy: -80.823
flat angles P-C4'-P energy: -50.902
tors. eta vs tors. theta energy: -97.628
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: 3, replica: 5
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1287.764346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.764346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.189050 (E_RNA)
where:
Base-Base interactions energy: -913.955
where: short stacking energy: -359.349
Base-Backbone interact. energy: -0.991
local terms energy: -375.242472
where:
bonds (distance) C4'-P energy: -70.584
bonds (distance) P-C4' energy: -69.991
flat angles C4'-P-C4' energy: -66.022
flat angles P-C4'-P energy: -59.976
tors. eta vs tors. theta energy: -108.670
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: 4, replica: 7
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1243.757152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.757152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.938883 (E_RNA)
where:
Base-Base interactions energy: -911.361
where: short stacking energy: -366.723
Base-Backbone interact. energy: 0.298
local terms energy: -336.875770
where:
bonds (distance) C4'-P energy: -68.645
bonds (distance) P-C4' energy: -60.023
flat angles C4'-P-C4' energy: -76.986
flat angles P-C4'-P energy: -43.228
tors. eta vs tors. theta energy: -87.995
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: 5, replica: 10
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1243.155426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.155426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.549946 (E_RNA)
where:
Base-Base interactions energy: -889.003
where: short stacking energy: -350.889
Base-Backbone interact. energy: 0.817
local terms energy: -358.363810
where:
bonds (distance) C4'-P energy: -61.550
bonds (distance) P-C4' energy: -69.885
flat angles C4'-P-C4' energy: -83.010
flat angles P-C4'-P energy: -46.067
tors. eta vs tors. theta energy: -97.852
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: 6, replica: 1
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -1147.768034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.768034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.755479 (E_RNA)
where:
Base-Base interactions energy: -819.395
where: short stacking energy: -314.069
Base-Backbone interact. energy: 4.666
local terms energy: -337.026052
where:
bonds (distance) C4'-P energy: -64.546
bonds (distance) P-C4' energy: -71.170
flat angles C4'-P-C4' energy: -69.170
flat angles P-C4'-P energy: -36.484
tors. eta vs tors. theta energy: -95.656
Dist. restrs. and SS energy: 3.987 (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: 8
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -1078.280870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.280870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.275305 (E_RNA)
where:
Base-Base interactions energy: -780.820
where: short stacking energy: -318.163
Base-Backbone interact. energy: 1.288
local terms energy: -308.743255
where:
bonds (distance) C4'-P energy: -66.109
bonds (distance) P-C4' energy: -61.677
flat angles C4'-P-C4' energy: -57.850
flat angles P-C4'-P energy: -48.287
tors. eta vs tors. theta energy: -74.821
Dist. restrs. and SS energy: 9.994 (S_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: -1059.889397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.889397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.698758 (E_RNA)
where:
Base-Base interactions energy: -769.119
where: short stacking energy: -291.152
Base-Backbone interact. energy: 2.180
local terms energy: -301.760021
where:
bonds (distance) C4'-P energy: -60.686
bonds (distance) P-C4' energy: -50.533
flat angles C4'-P-C4' energy: -71.762
flat angles P-C4'-P energy: -42.568
tors. eta vs tors. theta energy: -76.211
Dist. restrs. and SS energy: 8.809 (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: 2
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -1028.820628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.820628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.897519 (E_RNA)
where:
Base-Base interactions energy: -761.494
where: short stacking energy: -280.686
Base-Backbone interact. energy: -0.440
local terms energy: -281.963964
where:
bonds (distance) C4'-P energy: -58.434
bonds (distance) P-C4' energy: -64.928
flat angles C4'-P-C4' energy: -49.066
flat angles P-C4'-P energy: -40.895
tors. eta vs tors. theta energy: -68.641
Dist. restrs. and SS energy: 15.077 (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: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -870.923093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.923093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.920748 (E_RNA)
where:
Base-Base interactions energy: -611.268
where: short stacking energy: -241.163
Base-Backbone interact. energy: -0.898
local terms energy: -273.755339
where:
bonds (distance) C4'-P energy: -57.343
bonds (distance) P-C4' energy: -53.107
flat angles C4'-P-C4' energy: -53.469
flat angles P-C4'-P energy: -47.973
tors. eta vs tors. theta energy: -61.864
Dist. restrs. and SS energy: 14.998 (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: 6
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1366.966293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.966293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.379750 (E_RNA)
where:
Base-Base interactions energy: -995.708
where: short stacking energy: -396.535
Base-Backbone interact. energy: -1.624
local terms energy: -378.047934
where:
bonds (distance) C4'-P energy: -73.914
bonds (distance) P-C4' energy: -67.833
flat angles C4'-P-C4' energy: -80.195
flat angles P-C4'-P energy: -48.640
tors. eta vs tors. theta energy: -107.465
Dist. restrs. and SS energy: 8.413 (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: 9
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1330.921676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.921676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.067800 (E_RNA)
where:
Base-Base interactions energy: -966.458
where: short stacking energy: -380.776
Base-Backbone interact. energy: -3.796
local terms energy: -363.813074
where:
bonds (distance) C4'-P energy: -69.605
bonds (distance) P-C4' energy: -71.036
flat angles C4'-P-C4' energy: -72.910
flat angles P-C4'-P energy: -55.617
tors. eta vs tors. theta energy: -94.645
Dist. restrs. and SS energy: 3.146 (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: 5
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1280.627008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.627008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.681896 (E_RNA)
where:
Base-Base interactions energy: -917.907
where: short stacking energy: -379.989
Base-Backbone interact. energy: 1.114
local terms energy: -365.888821
where:
bonds (distance) C4'-P energy: -50.711
bonds (distance) P-C4' energy: -73.199
flat angles C4'-P-C4' energy: -77.610
flat angles P-C4'-P energy: -60.286
tors. eta vs tors. theta energy: -104.083
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: 4, replica: 7
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1260.754198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.754198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.795353 (E_RNA)
where:
Base-Base interactions energy: -884.284
where: short stacking energy: -362.022
Base-Backbone interact. energy: -0.474
local terms energy: -380.037859
where:
bonds (distance) C4'-P energy: -71.137
bonds (distance) P-C4' energy: -71.067
flat angles C4'-P-C4' energy: -86.516
flat angles P-C4'-P energy: -40.975
tors. eta vs tors. theta energy: -110.342
Dist. restrs. and SS energy: 4.041 (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: 156
Temperature: 1.100000
Total energy: -1250.295210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.295210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.632249 (E_RNA)
where:
Base-Base interactions energy: -916.295
where: short stacking energy: -383.002
Base-Backbone interact. energy: 1.899
local terms energy: -338.235673
where:
bonds (distance) C4'-P energy: -55.763
bonds (distance) P-C4' energy: -50.389
flat angles C4'-P-C4' energy: -75.134
flat angles P-C4'-P energy: -51.138
tors. eta vs tors. theta energy: -105.812
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: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1132.145346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.145346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.670392 (E_RNA)
where:
Base-Base interactions energy: -815.195
where: short stacking energy: -322.916
Base-Backbone interact. energy: 0.521
local terms energy: -322.996318
where:
bonds (distance) C4'-P energy: -67.606
bonds (distance) P-C4' energy: -59.008
flat angles C4'-P-C4' energy: -68.795
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -84.208
Dist. restrs. and SS energy: 5.525 (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: 8
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -1069.550779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.550779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.690394 (E_RNA)
where:
Base-Base interactions energy: -782.410
where: short stacking energy: -308.867
Base-Backbone interact. energy: 2.775
local terms energy: -302.055307
where:
bonds (distance) C4'-P energy: -55.638
bonds (distance) P-C4' energy: -59.499
flat angles C4'-P-C4' energy: -69.940
flat angles P-C4'-P energy: -41.283
tors. eta vs tors. theta energy: -75.696
Dist. restrs. and SS energy: 12.140 (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: 4
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -1033.521961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.521961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.718237 (E_RNA)
where:
Base-Base interactions energy: -749.627
where: short stacking energy: -270.047
Base-Backbone interact. energy: 1.043
local terms energy: -294.134472
where:
bonds (distance) C4'-P energy: -55.149
bonds (distance) P-C4' energy: -70.674
flat angles C4'-P-C4' energy: -65.413
flat angles P-C4'-P energy: -38.590
tors. eta vs tors. theta energy: -64.309
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: 9, replica: 2
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -999.300967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.300967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.528210 (E_RNA)
where:
Base-Base interactions energy: -715.523
where: short stacking energy: -270.819
Base-Backbone interact. energy: 7.201
local terms energy: -307.206930
where:
bonds (distance) C4'-P energy: -55.773
bonds (distance) P-C4' energy: -61.970
flat angles C4'-P-C4' energy: -74.688
flat angles P-C4'-P energy: -45.881
tors. eta vs tors. theta energy: -68.896
Dist. restrs. and SS energy: 16.227 (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: 156
Temperature: 1.350000
Total energy: -958.707565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.707565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.839490 (E_RNA)
where:
Base-Base interactions energy: -688.692
where: short stacking energy: -276.221
Base-Backbone interact. energy: 0.384
local terms energy: -283.531098
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -51.549
flat angles C4'-P-C4' energy: -64.872
flat angles P-C4'-P energy: -36.631
tors. eta vs tors. theta energy: -75.974
Dist. restrs. and SS energy: 13.132 (S_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: 157
Temperature: 0.900000
Total energy: -1377.141850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.141850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.875777 (E_RNA)
where:
Base-Base interactions energy: -1010.168
where: short stacking energy: -402.882
Base-Backbone interact. energy: 0.934
local terms energy: -376.642529
where:
bonds (distance) C4'-P energy: -70.054
bonds (distance) P-C4' energy: -72.052
flat angles C4'-P-C4' energy: -80.167
flat angles P-C4'-P energy: -48.609
tors. eta vs tors. theta energy: -105.760
Dist. restrs. and SS energy: 8.734 (S_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: 157
Temperature: 0.950000
Total energy: -1311.085313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.085313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.473184 (E_RNA)
where:
Base-Base interactions energy: -935.467
where: short stacking energy: -371.258
Base-Backbone interact. energy: -2.251
local terms energy: -377.755088
where:
bonds (distance) C4'-P energy: -69.837
bonds (distance) P-C4' energy: -69.021
flat angles C4'-P-C4' energy: -86.583
flat angles P-C4'-P energy: -58.938
tors. eta vs tors. theta energy: -93.375
Dist. restrs. and SS energy: 4.388 (S_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: 157
Temperature: 1.000000
Total energy: -1306.338943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.338943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.411571 (E_RNA)
where:
Base-Base interactions energy: -940.228
where: short stacking energy: -382.974
Base-Backbone interact. energy: -0.692
local terms energy: -366.491100
where:
bonds (distance) C4'-P energy: -54.795
bonds (distance) P-C4' energy: -75.572
flat angles C4'-P-C4' energy: -76.340
flat angles P-C4'-P energy: -54.385
tors. eta vs tors. theta energy: -105.399
Dist. restrs. and SS energy: 1.073 (S_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: 157
Temperature: 1.050000
Total energy: -1254.524222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.091873 (E_RNA)
where:
Base-Base interactions energy: -912.431
where: short stacking energy: -352.719
Base-Backbone interact. energy: -1.380
local terms energy: -342.281275
where:
bonds (distance) C4'-P energy: -55.917
bonds (distance) P-C4' energy: -71.211
flat angles C4'-P-C4' energy: -77.046
flat angles P-C4'-P energy: -50.799
tors. eta vs tors. theta energy: -87.309
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: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1238.258426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.631701 (E_RNA)
where:
Base-Base interactions energy: -894.823
where: short stacking energy: -369.240
Base-Backbone interact. energy: -0.926
local terms energy: -345.881896
where:
bonds (distance) C4'-P energy: -62.693
bonds (distance) P-C4' energy: -70.472
flat angles C4'-P-C4' energy: -70.996
flat angles P-C4'-P energy: -45.677
tors. eta vs tors. theta energy: -96.044
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: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1119.425862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.425862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.655588 (E_RNA)
where:
Base-Base interactions energy: -819.833
where: short stacking energy: -313.396
Base-Backbone interact. energy: 2.415
local terms energy: -305.238170
where:
bonds (distance) C4'-P energy: -48.755
bonds (distance) P-C4' energy: -63.045
flat angles C4'-P-C4' energy: -67.812
flat angles P-C4'-P energy: -44.925
tors. eta vs tors. theta energy: -80.701
Dist. restrs. and SS energy: 3.230 (S_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: 157
Temperature: 1.200000
Total energy: -1077.191428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.928209 (E_RNA)
where:
Base-Base interactions energy: -767.793
where: short stacking energy: -293.006
Base-Backbone interact. energy: -1.271
local terms energy: -316.864239
where:
bonds (distance) C4'-P energy: -56.479
bonds (distance) P-C4' energy: -66.282
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -40.602
tors. eta vs tors. theta energy: -88.113
Dist. restrs. and SS energy: 8.737 (S_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: 157
Temperature: 1.250000
Total energy: -1017.762060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.762060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.392483 (E_RNA)
where:
Base-Base interactions energy: -732.620
where: short stacking energy: -278.966
Base-Backbone interact. energy: 0.529
local terms energy: -302.301855
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -65.290
flat angles C4'-P-C4' energy: -58.186
flat angles P-C4'-P energy: -47.812
tors. eta vs tors. theta energy: -71.410
Dist. restrs. and SS energy: 16.630 (S_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: -981.724333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.724333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.565727 (E_RNA)
where:
Base-Base interactions energy: -702.050
where: short stacking energy: -268.711
Base-Backbone interact. energy: -4.444
local terms energy: -288.071646
where:
bonds (distance) C4'-P energy: -54.244
bonds (distance) P-C4' energy: -63.527
flat angles C4'-P-C4' energy: -65.714
flat angles P-C4'-P energy: -38.185
tors. eta vs tors. theta energy: -66.401
Dist. restrs. and SS energy: 12.841 (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: 3
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -904.347342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.347342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.435846 (E_RNA)
where:
Base-Base interactions energy: -663.911
where: short stacking energy: -259.090
Base-Backbone interact. energy: 0.535
local terms energy: -259.059276
where:
bonds (distance) C4'-P energy: -55.009
bonds (distance) P-C4' energy: -54.794
flat angles C4'-P-C4' energy: -63.851
flat angles P-C4'-P energy: -26.744
tors. eta vs tors. theta energy: -58.662
Dist. restrs. and SS energy: 18.089 (S_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: 158
Temperature: 0.900000
Total energy: -1380.548745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.548745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.337091 (E_RNA)
where:
Base-Base interactions energy: -995.551
where: short stacking energy: -404.774
Base-Backbone interact. energy: -2.613
local terms energy: -391.173380
where:
bonds (distance) C4'-P energy: -75.825
bonds (distance) P-C4' energy: -68.199
flat angles C4'-P-C4' energy: -84.384
flat angles P-C4'-P energy: -57.503
tors. eta vs tors. theta energy: -105.262
Dist. restrs. and SS energy: 8.788 (S_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: -1315.577460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.577460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.042845 (E_RNA)
where:
Base-Base interactions energy: -953.103
where: short stacking energy: -368.903
Base-Backbone interact. energy: -2.860
local terms energy: -365.080174
where:
bonds (distance) C4'-P energy: -69.605
bonds (distance) P-C4' energy: -73.904
flat angles C4'-P-C4' energy: -77.693
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -97.989
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: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1297.872082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.872082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.671893 (E_RNA)
where:
Base-Base interactions energy: -907.588
where: short stacking energy: -369.265
Base-Backbone interact. energy: 1.418
local terms energy: -392.501806
where:
bonds (distance) C4'-P energy: -64.241
bonds (distance) P-C4' energy: -82.093
flat angles C4'-P-C4' energy: -81.620
flat angles P-C4'-P energy: -57.019
tors. eta vs tors. theta energy: -107.529
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: 4, replica: 10
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1279.436548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.711815 (E_RNA)
where:
Base-Base interactions energy: -920.702
where: short stacking energy: -376.431
Base-Backbone interact. energy: 0.256
local terms energy: -362.266676
where:
bonds (distance) C4'-P energy: -56.717
bonds (distance) P-C4' energy: -72.100
flat angles C4'-P-C4' energy: -80.800
flat angles P-C4'-P energy: -47.307
tors. eta vs tors. theta energy: -105.343
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: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1249.437991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.437991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.131327 (E_RNA)
where:
Base-Base interactions energy: -893.706
where: short stacking energy: -352.056
Base-Backbone interact. energy: 0.138
local terms energy: -361.563706
where:
bonds (distance) C4'-P energy: -57.313
bonds (distance) P-C4' energy: -74.443
flat angles C4'-P-C4' energy: -69.636
flat angles P-C4'-P energy: -61.630
tors. eta vs tors. theta energy: -98.542
Dist. restrs. and SS energy: 5.693 (S_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: 158
Temperature: 1.150000
Total energy: -1134.206818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.206818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.480214 (E_RNA)
where:
Base-Base interactions energy: -820.468
where: short stacking energy: -316.796
Base-Backbone interact. energy: 4.383
local terms energy: -321.395379
where:
bonds (distance) C4'-P energy: -55.183
bonds (distance) P-C4' energy: -68.424
flat angles C4'-P-C4' energy: -69.853
flat angles P-C4'-P energy: -51.086
tors. eta vs tors. theta energy: -76.849
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: 158
Temperature: 1.200000
Total energy: -1051.986594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.986594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.957242 (E_RNA)
where:
Base-Base interactions energy: -777.555
where: short stacking energy: -289.076
Base-Backbone interact. energy: -0.245
local terms energy: -286.156493
where:
bonds (distance) C4'-P energy: -54.411
bonds (distance) P-C4' energy: -54.145
flat angles C4'-P-C4' energy: -61.978
flat angles P-C4'-P energy: -40.948
tors. eta vs tors. theta energy: -74.674
Dist. restrs. and SS energy: 11.971 (S_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: 158
Temperature: 1.250000
Total energy: -1089.769015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.769015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.895887 (E_RNA)
where:
Base-Base interactions energy: -795.042
where: short stacking energy: -297.876
Base-Backbone interact. energy: -1.119
local terms energy: -298.734423
where:
bonds (distance) C4'-P energy: -68.705
bonds (distance) P-C4' energy: -48.995
flat angles C4'-P-C4' energy: -62.713
flat angles P-C4'-P energy: -46.165
tors. eta vs tors. theta energy: -72.157
Dist. restrs. and SS energy: 5.127 (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: 3
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -931.074525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.074525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.583826 (E_RNA)
where:
Base-Base interactions energy: -677.216
where: short stacking energy: -250.407
Base-Backbone interact. energy: 1.721
local terms energy: -269.088838
where:
bonds (distance) C4'-P energy: -53.346
bonds (distance) P-C4' energy: -56.908
flat angles C4'-P-C4' energy: -60.806
flat angles P-C4'-P energy: -31.537
tors. eta vs tors. theta energy: -66.493
Dist. restrs. and SS energy: 13.509 (S_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: 158
Temperature: 1.350000
Total energy: -994.675142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.675142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.047575 (E_RNA)
where:
Base-Base interactions energy: -717.509
where: short stacking energy: -286.341
Base-Backbone interact. energy: 1.454
local terms energy: -288.992311
where:
bonds (distance) C4'-P energy: -59.096
bonds (distance) P-C4' energy: -57.211
flat angles C4'-P-C4' energy: -69.486
flat angles P-C4'-P energy: -35.076
tors. eta vs tors. theta energy: -68.123
Dist. restrs. and SS energy: 10.372 (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: 6
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1372.539507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.539507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.815488 (E_RNA)
where:
Base-Base interactions energy: -995.340
where: short stacking energy: -398.493
Base-Backbone interact. energy: 0.130
local terms energy: -384.605240
where:
bonds (distance) C4'-P energy: -72.251
bonds (distance) P-C4' energy: -69.350
flat angles C4'-P-C4' energy: -83.841
flat angles P-C4'-P energy: -56.272
tors. eta vs tors. theta energy: -102.891
Dist. restrs. and SS energy: 7.276 (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: 9
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1285.978692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.978692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.094326 (E_RNA)
where:
Base-Base interactions energy: -935.186
where: short stacking energy: -378.281
Base-Backbone interact. energy: -1.873
local terms energy: -357.035634
where:
bonds (distance) C4'-P energy: -62.301
bonds (distance) P-C4' energy: -70.329
flat angles C4'-P-C4' energy: -76.206
flat angles P-C4'-P energy: -55.432
tors. eta vs tors. theta energy: -92.767
Dist. restrs. and SS energy: 8.116 (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: 5
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1296.096308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.096308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.415973 (E_RNA)
where:
Base-Base interactions energy: -914.304
where: short stacking energy: -367.573
Base-Backbone interact. energy: -2.452
local terms energy: -380.659973
where:
bonds (distance) C4'-P energy: -71.188
bonds (distance) P-C4' energy: -62.412
flat angles C4'-P-C4' energy: -82.336
flat angles P-C4'-P energy: -61.017
tors. eta vs tors. theta energy: -103.708
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: 159
Temperature: 1.050000
Total energy: -1293.817361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.817361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.422727 (E_RNA)
where:
Base-Base interactions energy: -934.650
where: short stacking energy: -377.119
Base-Backbone interact. energy: 1.212
local terms energy: -362.984732
where:
bonds (distance) C4'-P energy: -52.016
bonds (distance) P-C4' energy: -80.922
flat angles C4'-P-C4' energy: -78.720
flat angles P-C4'-P energy: -45.956
tors. eta vs tors. theta energy: -105.370
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: 5, replica: 7
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1214.877091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.877091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.191756 (E_RNA)
where:
Base-Base interactions energy: -860.617
where: short stacking energy: -345.819
Base-Backbone interact. energy: -0.889
local terms energy: -359.685875
where:
bonds (distance) C4'-P energy: -75.085
bonds (distance) P-C4' energy: -73.123
flat angles C4'-P-C4' energy: -66.967
flat angles P-C4'-P energy: -47.428
tors. eta vs tors. theta energy: -97.082
Dist. restrs. and SS energy: 6.315 (S_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: 159
Temperature: 1.150000
Total energy: -1160.339271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.339271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.617768 (E_RNA)
where:
Base-Base interactions energy: -832.782
where: short stacking energy: -318.788
Base-Backbone interact. energy: -0.524
local terms energy: -330.311058
where:
bonds (distance) C4'-P energy: -59.401
bonds (distance) P-C4' energy: -66.452
flat angles C4'-P-C4' energy: -77.248
flat angles P-C4'-P energy: -44.837
tors. eta vs tors. theta energy: -82.373
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: 2
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -1066.891834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.891834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.728732 (E_RNA)
where:
Base-Base interactions energy: -765.904
where: short stacking energy: -308.401
Base-Backbone interact. energy: -0.138
local terms energy: -318.686780
where:
bonds (distance) C4'-P energy: -56.603
bonds (distance) P-C4' energy: -74.806
flat angles C4'-P-C4' energy: -72.523
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -71.329
Dist. restrs. and SS energy: 17.837 (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: 8
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -1107.892759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.892759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.961998 (E_RNA)
where:
Base-Base interactions energy: -803.306
where: short stacking energy: -300.805
Base-Backbone interact. energy: 1.606
local terms energy: -314.261564
where:
bonds (distance) C4'-P energy: -62.885
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -69.743
flat angles P-C4'-P energy: -47.093
tors. eta vs tors. theta energy: -70.758
Dist. restrs. and SS energy: 8.069 (S_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: 159
Temperature: 1.300000
Total energy: -966.738995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.738995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.051393 (E_RNA)
where:
Base-Base interactions energy: -702.554
where: short stacking energy: -276.797
Base-Backbone interact. energy: -3.282
local terms energy: -278.215951
where:
bonds (distance) C4'-P energy: -48.730
bonds (distance) P-C4' energy: -47.178
flat angles C4'-P-C4' energy: -66.178
flat angles P-C4'-P energy: -40.690
tors. eta vs tors. theta energy: -75.440
Dist. restrs. and SS energy: 17.312 (S_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: 159
Temperature: 1.350000
Total energy: -1018.689175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.689175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.182330 (E_RNA)
where:
Base-Base interactions energy: -728.905
where: short stacking energy: -278.810
Base-Backbone interact. energy: 3.046
local terms energy: -301.322708
where:
bonds (distance) C4'-P energy: -58.352
bonds (distance) P-C4' energy: -57.674
flat angles C4'-P-C4' energy: -59.017
flat angles P-C4'-P energy: -50.008
tors. eta vs tors. theta energy: -76.271
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: 1, replica: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1359.999716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.999716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.774675 (E_RNA)
where:
Base-Base interactions energy: -978.052
where: short stacking energy: -394.269
Base-Backbone interact. energy: -0.587
local terms energy: -389.135975
where:
bonds (distance) C4'-P energy: -66.511
bonds (distance) P-C4' energy: -77.597
flat angles C4'-P-C4' energy: -79.921
flat angles P-C4'-P energy: -60.609
tors. eta vs tors. theta energy: -104.498
Dist. restrs. and SS energy: 7.775 (S_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: 160
Temperature: 0.950000
Total energy: -1303.609300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.609300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.840152 (E_RNA)
where:
Base-Base interactions energy: -930.252
where: short stacking energy: -354.233
Base-Backbone interact. energy: -1.418
local terms energy: -376.170880
where:
bonds (distance) C4'-P energy: -68.196
bonds (distance) P-C4' energy: -71.976
flat angles C4'-P-C4' energy: -81.895
flat angles P-C4'-P energy: -57.355
tors. eta vs tors. theta energy: -96.749
Dist. restrs. and SS energy: 4.231 (S_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: 160
Temperature: 1.000000
Total energy: -1301.149105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.149105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.660719 (E_RNA)
where:
Base-Base interactions energy: -928.257
where: short stacking energy: -383.764
Base-Backbone interact. energy: -0.060
local terms energy: -374.343045
where:
bonds (distance) C4'-P energy: -71.008
bonds (distance) P-C4' energy: -70.005
flat angles C4'-P-C4' energy: -77.430
flat angles P-C4'-P energy: -48.837
tors. eta vs tors. theta energy: -107.063
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: 4, replica: 10
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1282.431999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.431999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.875988 (E_RNA)
where:
Base-Base interactions energy: -912.414
where: short stacking energy: -366.294
Base-Backbone interact. energy: -1.213
local terms energy: -370.249057
where:
bonds (distance) C4'-P energy: -74.895
bonds (distance) P-C4' energy: -69.752
flat angles C4'-P-C4' energy: -75.735
flat angles P-C4'-P energy: -52.294
tors. eta vs tors. theta energy: -97.574
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: 7
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1205.413752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.413752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.335202 (E_RNA)
where:
Base-Base interactions energy: -884.268
where: short stacking energy: -351.328
Base-Backbone interact. energy: 0.451
local terms energy: -326.517724
where:
bonds (distance) C4'-P energy: -44.368
bonds (distance) P-C4' energy: -63.178
flat angles C4'-P-C4' energy: -77.570
flat angles P-C4'-P energy: -50.648
tors. eta vs tors. theta energy: -90.753
Dist. restrs. and SS energy: 4.921 (S_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: 160
Temperature: 1.150000
Total energy: -1131.652399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.652399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.569200 (E_RNA)
where:
Base-Base interactions energy: -814.041
where: short stacking energy: -315.835
Base-Backbone interact. energy: 2.793
local terms energy: -325.320839
where:
bonds (distance) C4'-P energy: -60.653
bonds (distance) P-C4' energy: -64.660
flat angles C4'-P-C4' energy: -68.040
flat angles P-C4'-P energy: -46.252
tors. eta vs tors. theta energy: -85.717
Dist. restrs. and SS energy: 4.917 (S_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: 160
Temperature: 1.200000
Total energy: -1112.063434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.063434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.031966 (E_RNA)
where:
Base-Base interactions energy: -799.214
where: short stacking energy: -320.984
Base-Backbone interact. energy: -3.926
local terms energy: -317.892025
where:
bonds (distance) C4'-P energy: -62.465
bonds (distance) P-C4' energy: -54.942
flat angles C4'-P-C4' energy: -66.356
flat angles P-C4'-P energy: -49.860
tors. eta vs tors. theta energy: -84.270
Dist. restrs. and SS energy: 8.969 (S_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: 160
Temperature: 1.250000
Total energy: -1015.740889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.740889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.313237 (E_RNA)
where:
Base-Base interactions energy: -738.676
where: short stacking energy: -278.052
Base-Backbone interact. energy: -1.777
local terms energy: -295.860639
where:
bonds (distance) C4'-P energy: -62.490
bonds (distance) P-C4' energy: -58.380
flat angles C4'-P-C4' energy: -74.635
flat angles P-C4'-P energy: -39.072
tors. eta vs tors. theta energy: -61.283
Dist. restrs. and SS energy: 20.572 (S_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: 160
Temperature: 1.300000
Total energy: -1010.049979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.049979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.241511 (E_RNA)
where:
Base-Base interactions energy: -724.555
where: short stacking energy: -267.835
Base-Backbone interact. energy: -1.290
local terms energy: -298.395868
where:
bonds (distance) C4'-P energy: -61.739
bonds (distance) P-C4' energy: -62.827
flat angles C4'-P-C4' energy: -65.557
flat angles P-C4'-P energy: -40.454
tors. eta vs tors. theta energy: -67.819
Dist. restrs. and SS energy: 14.192 (S_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: 160
Temperature: 1.350000
Total energy: -986.882712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.882712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.207238 (E_RNA)
where:
Base-Base interactions energy: -708.377
where: short stacking energy: -265.412
Base-Backbone interact. energy: 1.309
local terms energy: -291.138833
where:
bonds (distance) C4'-P energy: -59.592
bonds (distance) P-C4' energy: -70.507
flat angles C4'-P-C4' energy: -65.647
flat angles P-C4'-P energy: -29.347
tors. eta vs tors. theta energy: -66.046
Dist. restrs. and SS energy: 11.325 (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: 6
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1362.599023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.599023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.608051 (E_RNA)
where:
Base-Base interactions energy: -991.019
where: short stacking energy: -385.637
Base-Backbone interact. energy: -1.208
local terms energy: -378.381006
where:
bonds (distance) C4'-P energy: -68.280
bonds (distance) P-C4' energy: -72.540
flat angles C4'-P-C4' energy: -82.533
flat angles P-C4'-P energy: -50.567
tors. eta vs tors. theta energy: -104.461
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: 2, replica: 5
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1332.375153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.375153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.011560 (E_RNA)
where:
Base-Base interactions energy: -944.929
where: short stacking energy: -398.924
Base-Backbone interact. energy: -1.305
local terms energy: -388.777719
where:
bonds (distance) C4'-P energy: -74.661
bonds (distance) P-C4' energy: -68.752
flat angles C4'-P-C4' energy: -80.981
flat angles P-C4'-P energy: -56.579
tors. eta vs tors. theta energy: -107.805
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: 3, replica: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1294.603041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.603041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.726523 (E_RNA)
where:
Base-Base interactions energy: -930.334
where: short stacking energy: -357.339
Base-Backbone interact. energy: -1.916
local terms energy: -367.476366
where:
bonds (distance) C4'-P energy: -70.023
bonds (distance) P-C4' energy: -66.627
flat angles C4'-P-C4' energy: -84.981
flat angles P-C4'-P energy: -53.706
tors. eta vs tors. theta energy: -92.139
Dist. restrs. and SS energy: 5.123 (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: 161
Temperature: 1.050000
Total energy: -1247.883676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.883676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.350389 (E_RNA)
where:
Base-Base interactions energy: -890.873
where: short stacking energy: -358.584
Base-Backbone interact. energy: -0.915
local terms energy: -362.562372
where:
bonds (distance) C4'-P energy: -64.803
bonds (distance) P-C4' energy: -54.433
flat angles C4'-P-C4' energy: -83.346
flat angles P-C4'-P energy: -56.727
tors. eta vs tors. theta energy: -103.253
Dist. restrs. and SS energy: 6.467 (S_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: 161
Temperature: 1.100000
Total energy: -1229.466945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.466945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.562540 (E_RNA)
where:
Base-Base interactions energy: -895.402
where: short stacking energy: -367.849
Base-Backbone interact. energy: 0.376
local terms energy: -335.536556
where:
bonds (distance) C4'-P energy: -59.788
bonds (distance) P-C4' energy: -65.319
flat angles C4'-P-C4' energy: -68.290
flat angles P-C4'-P energy: -42.167
tors. eta vs tors. theta energy: -99.974
Dist. restrs. and SS energy: 1.096 (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: 1
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1119.221844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.221844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.894794 (E_RNA)
where:
Base-Base interactions energy: -795.834
where: short stacking energy: -311.144
Base-Backbone interact. energy: -0.712
local terms energy: -329.349089
where:
bonds (distance) C4'-P energy: -62.239
bonds (distance) P-C4' energy: -65.624
flat angles C4'-P-C4' energy: -64.413
flat angles P-C4'-P energy: -51.493
tors. eta vs tors. theta energy: -85.580
Dist. restrs. and SS energy: 6.673 (S_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: 161
Temperature: 1.200000
Total energy: -1114.444179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.444179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.378998 (E_RNA)
where:
Base-Base interactions energy: -800.684
where: short stacking energy: -303.432
Base-Backbone interact. energy: 0.454
local terms energy: -322.148780
where:
bonds (distance) C4'-P energy: -56.343
bonds (distance) P-C4' energy: -67.352
flat angles C4'-P-C4' energy: -79.224
flat angles P-C4'-P energy: -43.182
tors. eta vs tors. theta energy: -76.047
Dist. restrs. and SS energy: 7.935 (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: 2
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -1016.965889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.965889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.817021 (E_RNA)
where:
Base-Base interactions energy: -736.697
where: short stacking energy: -275.953
Base-Backbone interact. energy: -4.324
local terms energy: -290.795697
where:
bonds (distance) C4'-P energy: -53.553
bonds (distance) P-C4' energy: -59.290
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -37.909
tors. eta vs tors. theta energy: -71.063
Dist. restrs. and SS energy: 14.851 (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: 161
Temperature: 1.300000
Total energy: -964.706275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.706275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.920246 (E_RNA)
where:
Base-Base interactions energy: -682.110
where: short stacking energy: -263.745
Base-Backbone interact. energy: 2.164
local terms energy: -295.974039
where:
bonds (distance) C4'-P energy: -64.338
bonds (distance) P-C4' energy: -57.533
flat angles C4'-P-C4' energy: -64.751
flat angles P-C4'-P energy: -40.212
tors. eta vs tors. theta energy: -69.140
Dist. restrs. and SS energy: 11.214 (S_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: 161
Temperature: 1.350000
Total energy: -981.224928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.224928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.898800 (E_RNA)
where:
Base-Base interactions energy: -700.783
where: short stacking energy: -275.706
Base-Backbone interact. energy: 0.088
local terms energy: -295.202990
where:
bonds (distance) C4'-P energy: -62.345
bonds (distance) P-C4' energy: -49.354
flat angles C4'-P-C4' energy: -65.346
flat angles P-C4'-P energy: -45.128
tors. eta vs tors. theta energy: -73.030
Dist. restrs. and SS energy: 14.674 (S_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: 162
Temperature: 0.900000
Total energy: -1347.735312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.735312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.728629 (E_RNA)
where:
Base-Base interactions energy: -963.819
where: short stacking energy: -390.108
Base-Backbone interact. energy: 0.286
local terms energy: -387.195259
where:
bonds (distance) C4'-P energy: -68.148
bonds (distance) P-C4' energy: -71.386
flat angles C4'-P-C4' energy: -83.538
flat angles P-C4'-P energy: -58.411
tors. eta vs tors. theta energy: -105.713
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: 2, replica: 6
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1365.374870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.374870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.607708 (E_RNA)
where:
Base-Base interactions energy: -981.544
where: short stacking energy: -399.437
Base-Backbone interact. energy: -1.080
local terms energy: -389.984041
where:
bonds (distance) C4'-P energy: -72.074
bonds (distance) P-C4' energy: -73.081
flat angles C4'-P-C4' energy: -82.674
flat angles P-C4'-P energy: -57.519
tors. eta vs tors. theta energy: -104.635
Dist. restrs. and SS energy: 7.233 (S_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: -1325.014476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.014476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.395417 (E_RNA)
where:
Base-Base interactions energy: -945.643
where: short stacking energy: -364.157
Base-Backbone interact. energy: -2.761
local terms energy: -381.991342
where:
bonds (distance) C4'-P energy: -60.667
bonds (distance) P-C4' energy: -81.799
flat angles C4'-P-C4' energy: -89.490
flat angles P-C4'-P energy: -52.892
tors. eta vs tors. theta energy: -97.144
Dist. restrs. and SS energy: 5.381 (S_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: 162
Temperature: 1.050000
Total energy: -1248.309416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.309416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.376892 (E_RNA)
where:
Base-Base interactions energy: -911.953
where: short stacking energy: -369.346
Base-Backbone interact. energy: -2.185
local terms energy: -344.238486
where:
bonds (distance) C4'-P energy: -63.063
bonds (distance) P-C4' energy: -63.497
flat angles C4'-P-C4' energy: -76.591
flat angles P-C4'-P energy: -46.297
tors. eta vs tors. theta energy: -94.791
Dist. restrs. and SS energy: 10.067 (S_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: 162
Temperature: 1.100000
Total energy: -1211.295943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.295943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.763996 (E_RNA)
where:
Base-Base interactions energy: -876.763
where: short stacking energy: -347.150
Base-Backbone interact. energy: 6.506
local terms energy: -343.506988
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -68.500
flat angles C4'-P-C4' energy: -75.293
flat angles P-C4'-P energy: -39.610
tors. eta vs tors. theta energy: -97.846
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: 6, replica: 1
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1126.297463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.297463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.779391 (E_RNA)
where:
Base-Base interactions energy: -816.072
where: short stacking energy: -317.653
Base-Backbone interact. energy: 1.699
local terms energy: -316.406691
where:
bonds (distance) C4'-P energy: -59.046
bonds (distance) P-C4' energy: -65.123
flat angles C4'-P-C4' energy: -76.432
flat angles P-C4'-P energy: -30.964
tors. eta vs tors. theta energy: -84.842
Dist. restrs. and SS energy: 4.482 (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: 8
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -1126.001165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.997724 (E_RNA)
where:
Base-Base interactions energy: -809.324
where: short stacking energy: -335.300
Base-Backbone interact. energy: -1.254
local terms energy: -323.420072
where:
bonds (distance) C4'-P energy: -60.018
bonds (distance) P-C4' energy: -60.580
flat angles C4'-P-C4' energy: -62.562
flat angles P-C4'-P energy: -48.905
tors. eta vs tors. theta energy: -91.355
Dist. restrs. and SS energy: 7.997 (S_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: 162
Temperature: 1.250000
Total energy: -1066.858505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.858505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.910461 (E_RNA)
where:
Base-Base interactions energy: -780.506
where: short stacking energy: -306.934
Base-Backbone interact. energy: -0.565
local terms energy: -294.839023
where:
bonds (distance) C4'-P energy: -70.022
bonds (distance) P-C4' energy: -62.986
flat angles C4'-P-C4' energy: -60.467
flat angles P-C4'-P energy: -31.141
tors. eta vs tors. theta energy: -70.223
Dist. restrs. and SS energy: 9.052 (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: 4
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -986.428174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.428174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.658245 (E_RNA)
where:
Base-Base interactions energy: -728.634
where: short stacking energy: -282.187
Base-Backbone interact. energy: 1.507
local terms energy: -273.530851
where:
bonds (distance) C4'-P energy: -55.951
bonds (distance) P-C4' energy: -47.034
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -38.896
tors. eta vs tors. theta energy: -61.602
Dist. restrs. and SS energy: 14.230 (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: 162
Temperature: 1.350000
Total energy: -956.494988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.494988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.420262 (E_RNA)
where:
Base-Base interactions energy: -698.553
where: short stacking energy: -279.225
Base-Backbone interact. energy: 2.540
local terms energy: -273.406518
where:
bonds (distance) C4'-P energy: -53.676
bonds (distance) P-C4' energy: -61.293
flat angles C4'-P-C4' energy: -55.016
flat angles P-C4'-P energy: -44.931
tors. eta vs tors. theta energy: -58.490
Dist. restrs. and SS energy: 12.925 (S_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: 163
Temperature: 0.900000
Total energy: -1350.329416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.329416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.363380 (E_RNA)
where:
Base-Base interactions energy: -955.240
where: short stacking energy: -401.971
Base-Backbone interact. energy: -0.383
local terms energy: -397.740383
where:
bonds (distance) C4'-P energy: -66.309
bonds (distance) P-C4' energy: -73.775
flat angles C4'-P-C4' energy: -84.274
flat angles P-C4'-P energy: -60.151
tors. eta vs tors. theta energy: -113.231
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: 2, replica: 6
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1355.670763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.670763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.106797 (E_RNA)
where:
Base-Base interactions energy: -991.031
where: short stacking energy: -395.601
Base-Backbone interact. energy: -0.883
local terms energy: -372.193083
where:
bonds (distance) C4'-P energy: -63.850
bonds (distance) P-C4' energy: -75.709
flat angles C4'-P-C4' energy: -76.490
flat angles P-C4'-P energy: -51.611
tors. eta vs tors. theta energy: -104.533
Dist. restrs. and SS energy: 8.436 (S_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: -1285.440623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.440623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.691382 (E_RNA)
where:
Base-Base interactions energy: -915.666
where: short stacking energy: -358.889
Base-Backbone interact. energy: -1.043
local terms energy: -372.981955
where:
bonds (distance) C4'-P energy: -69.546
bonds (distance) P-C4' energy: -70.591
flat angles C4'-P-C4' energy: -79.017
flat angles P-C4'-P energy: -57.880
tors. eta vs tors. theta energy: -95.948
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: 4, replica: 7
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1241.868578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.868578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.570974 (E_RNA)
where:
Base-Base interactions energy: -885.837
where: short stacking energy: -357.593
Base-Backbone interact. energy: 1.394
local terms energy: -363.127930
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -70.716
flat angles C4'-P-C4' energy: -86.336
flat angles P-C4'-P energy: -44.873
tors. eta vs tors. theta energy: -97.568
Dist. restrs. and SS energy: 5.702 (S_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: -1240.874890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.874890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.553751 (E_RNA)
where:
Base-Base interactions energy: -889.380
where: short stacking energy: -358.400
Base-Backbone interact. energy: -1.704
local terms energy: -353.469189
where:
bonds (distance) C4'-P energy: -60.008
bonds (distance) P-C4' energy: -63.053
flat angles C4'-P-C4' energy: -80.502
flat angles P-C4'-P energy: -50.271
tors. eta vs tors. theta energy: -99.635
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: 6, replica: 8
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1155.426488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.193747 (E_RNA)
where:
Base-Base interactions energy: -836.403
where: short stacking energy: -322.192
Base-Backbone interact. energy: 0.883
local terms energy: -327.674288
where:
bonds (distance) C4'-P energy: -68.098
bonds (distance) P-C4' energy: -58.818
flat angles C4'-P-C4' energy: -64.252
flat angles P-C4'-P energy: -47.593
tors. eta vs tors. theta energy: -88.913
Dist. restrs. and SS energy: 7.767 (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: 1
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -1113.093390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.093390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.334051 (E_RNA)
where:
Base-Base interactions energy: -782.410
where: short stacking energy: -312.195
Base-Backbone interact. energy: 4.884
local terms energy: -340.807619
where:
bonds (distance) C4'-P energy: -65.882
bonds (distance) P-C4' energy: -71.932
flat angles C4'-P-C4' energy: -68.553
flat angles P-C4'-P energy: -46.959
tors. eta vs tors. theta energy: -87.482
Dist. restrs. and SS energy: 5.241 (S_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: 163
Temperature: 1.250000
Total energy: -1014.198296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.198296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.727601 (E_RNA)
where:
Base-Base interactions energy: -729.280
where: short stacking energy: -285.834
Base-Backbone interact. energy: -3.775
local terms energy: -297.672940
where:
bonds (distance) C4'-P energy: -54.152
bonds (distance) P-C4' energy: -63.912
flat angles C4'-P-C4' energy: -68.091
flat angles P-C4'-P energy: -41.535
tors. eta vs tors. theta energy: -69.982
Dist. restrs. and SS energy: 16.529 (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: 2
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -986.505163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.505163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.489925 (E_RNA)
where:
Base-Base interactions energy: -731.066
where: short stacking energy: -272.224
Base-Backbone interact. energy: 0.354
local terms energy: -264.778009
where:
bonds (distance) C4'-P energy: -57.491
bonds (distance) P-C4' energy: -55.430
flat angles C4'-P-C4' energy: -54.984
flat angles P-C4'-P energy: -39.733
tors. eta vs tors. theta energy: -57.140
Dist. restrs. and SS energy: 8.985 (S_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: 163
Temperature: 1.350000
Total energy: -904.422989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.422989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.028226 (E_RNA)
where:
Base-Base interactions energy: -650.934
where: short stacking energy: -231.543
Base-Backbone interact. energy: -1.473
local terms energy: -269.621444
where:
bonds (distance) C4'-P energy: -58.022
bonds (distance) P-C4' energy: -56.279
flat angles C4'-P-C4' energy: -57.437
flat angles P-C4'-P energy: -36.261
tors. eta vs tors. theta energy: -61.622
Dist. restrs. and SS energy: 17.605 (S_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: 164
Temperature: 0.900000
Total energy: -1360.800073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.800073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.705592 (E_RNA)
where:
Base-Base interactions energy: -989.283
where: short stacking energy: -394.219
Base-Backbone interact. energy: -1.427
local terms energy: -377.995043
where:
bonds (distance) C4'-P energy: -73.143
bonds (distance) P-C4' energy: -68.471
flat angles C4'-P-C4' energy: -81.536
flat angles P-C4'-P energy: -52.511
tors. eta vs tors. theta energy: -102.335
Dist. restrs. and SS energy: 7.906 (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: 5
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1317.562036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.562036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.850127 (E_RNA)
where:
Base-Base interactions energy: -940.206
where: short stacking energy: -372.505
Base-Backbone interact. energy: -0.852
local terms energy: -378.791826
where:
bonds (distance) C4'-P energy: -69.314
bonds (distance) P-C4' energy: -66.584
flat angles C4'-P-C4' energy: -73.279
flat angles P-C4'-P energy: -62.417
tors. eta vs tors. theta energy: -107.197
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: 7
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1284.528614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.528614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.368734 (E_RNA)
where:
Base-Base interactions energy: -919.658
where: short stacking energy: -362.537
Base-Backbone interact. energy: -1.740
local terms energy: -368.970559
where:
bonds (distance) C4'-P energy: -70.387
bonds (distance) P-C4' energy: -73.250
flat angles C4'-P-C4' energy: -77.243
flat angles P-C4'-P energy: -51.445
tors. eta vs tors. theta energy: -96.645
Dist. restrs. and SS energy: 5.840 (S_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: -1291.998366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.998366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.040583 (E_RNA)
where:
Base-Base interactions energy: -934.809
where: short stacking energy: -375.643
Base-Backbone interact. energy: 1.622
local terms energy: -363.853638
where:
bonds (distance) C4'-P energy: -66.672
bonds (distance) P-C4' energy: -63.328
flat angles C4'-P-C4' energy: -78.373
flat angles P-C4'-P energy: -52.670
tors. eta vs tors. theta energy: -102.811
Dist. restrs. and SS energy: 5.042 (S_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: -1217.629817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.629817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.392408 (E_RNA)
where:
Base-Base interactions energy: -884.342
where: short stacking energy: -350.004
Base-Backbone interact. energy: 0.453
local terms energy: -337.503044
where:
bonds (distance) C4'-P energy: -61.532
bonds (distance) P-C4' energy: -62.204
flat angles C4'-P-C4' energy: -73.904
flat angles P-C4'-P energy: -47.945
tors. eta vs tors. theta energy: -91.919
Dist. restrs. and SS energy: 3.763 (S_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: 164
Temperature: 1.150000
Total energy: -1160.508329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.508329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.868514 (E_RNA)
where:
Base-Base interactions energy: -842.326
where: short stacking energy: -324.946
Base-Backbone interact. energy: -3.251
local terms energy: -322.291847
where:
bonds (distance) C4'-P energy: -53.751
bonds (distance) P-C4' energy: -64.057
flat angles C4'-P-C4' energy: -71.215
flat angles P-C4'-P energy: -46.394
tors. eta vs tors. theta energy: -86.875
Dist. restrs. and SS energy: 7.360 (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: 1
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1140.214765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.214765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.080709 (E_RNA)
where:
Base-Base interactions energy: -817.654
where: short stacking energy: -330.904
Base-Backbone interact. energy: -0.163
local terms energy: -326.264122
where:
bonds (distance) C4'-P energy: -47.803
bonds (distance) P-C4' energy: -70.225
flat angles C4'-P-C4' energy: -66.705
flat angles P-C4'-P energy: -49.720
tors. eta vs tors. theta energy: -91.811
Dist. restrs. and SS energy: 3.866 (S_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: 164
Temperature: 1.250000
Total energy: -990.591798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.591798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.578050 (E_RNA)
where:
Base-Base interactions energy: -699.234
where: short stacking energy: -267.188
Base-Backbone interact. energy: 4.261
local terms energy: -310.604567
where:
bonds (distance) C4'-P energy: -54.134
bonds (distance) P-C4' energy: -78.671
flat angles C4'-P-C4' energy: -67.702
flat angles P-C4'-P energy: -44.170
tors. eta vs tors. theta energy: -65.927
Dist. restrs. and SS energy: 14.986 (S_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: 164
Temperature: 1.300000
Total energy: -990.741228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.741228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.462441 (E_RNA)
where:
Base-Base interactions energy: -721.746
where: short stacking energy: -272.554
Base-Backbone interact. energy: -0.848
local terms energy: -282.868392
where:
bonds (distance) C4'-P energy: -47.680
bonds (distance) P-C4' energy: -60.680
flat angles C4'-P-C4' energy: -66.015
flat angles P-C4'-P energy: -46.452
tors. eta vs tors. theta energy: -62.042
Dist. restrs. and SS energy: 14.721 (S_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: 164
Temperature: 1.350000
Total energy: -946.397565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.397565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.612593 (E_RNA)
where:
Base-Base interactions energy: -683.381
where: short stacking energy: -254.820
Base-Backbone interact. energy: -0.851
local terms energy: -278.380553
where:
bonds (distance) C4'-P energy: -59.780
bonds (distance) P-C4' energy: -57.261
flat angles C4'-P-C4' energy: -56.837
flat angles P-C4'-P energy: -41.866
tors. eta vs tors. theta energy: -62.636
Dist. restrs. and SS energy: 16.215 (S_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: 165
Temperature: 0.900000
Total energy: -1376.191039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.191039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.175833 (E_RNA)
where:
Base-Base interactions energy: -993.506
where: short stacking energy: -392.188
Base-Backbone interact. energy: 0.340
local terms energy: -390.010304
where:
bonds (distance) C4'-P energy: -69.902
bonds (distance) P-C4' energy: -72.049
flat angles C4'-P-C4' energy: -82.966
flat angles P-C4'-P energy: -57.675
tors. eta vs tors. theta energy: -107.419
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: 2, replica: 5
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1318.308322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.308322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.463955 (E_RNA)
where:
Base-Base interactions energy: -937.831
where: short stacking energy: -387.443
Base-Backbone interact. energy: 0.264
local terms energy: -383.897067
where:
bonds (distance) C4'-P energy: -73.179
bonds (distance) P-C4' energy: -73.319
flat angles C4'-P-C4' energy: -77.987
flat angles P-C4'-P energy: -52.448
tors. eta vs tors. theta energy: -106.964
Dist. restrs. and SS energy: 3.156 (S_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: 165
Temperature: 1.000000
Total energy: -1263.266754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.266754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.856249 (E_RNA)
where:
Base-Base interactions energy: -921.720
where: short stacking energy: -368.304
Base-Backbone interact. energy: -0.697
local terms energy: -345.440133
where:
bonds (distance) C4'-P energy: -53.142
bonds (distance) P-C4' energy: -52.064
flat angles C4'-P-C4' energy: -78.079
flat angles P-C4'-P energy: -56.772
tors. eta vs tors. theta energy: -105.383
Dist. restrs. and SS energy: 4.589 (S_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: -1243.499528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.499528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.827482 (E_RNA)
where:
Base-Base interactions energy: -880.364
where: short stacking energy: -334.235
Base-Backbone interact. energy: -1.746
local terms energy: -364.717533
where:
bonds (distance) C4'-P energy: -68.746
bonds (distance) P-C4' energy: -72.242
flat angles C4'-P-C4' energy: -75.877
flat angles P-C4'-P energy: -52.440
tors. eta vs tors. theta energy: -95.412
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: 5, replica: 10
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1246.137254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.137254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.209685 (E_RNA)
where:
Base-Base interactions energy: -895.443
where: short stacking energy: -373.826
Base-Backbone interact. energy: 1.458
local terms energy: -355.223987
where:
bonds (distance) C4'-P energy: -63.397
bonds (distance) P-C4' energy: -61.002
flat angles C4'-P-C4' energy: -77.555
flat angles P-C4'-P energy: -50.694
tors. eta vs tors. theta energy: -102.575
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: 6, replica: 1
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1182.051164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.051164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.652773 (E_RNA)
where:
Base-Base interactions energy: -842.565
where: short stacking energy: -348.152
Base-Backbone interact. energy: 2.189
local terms energy: -344.276975
where:
bonds (distance) C4'-P energy: -54.109
bonds (distance) P-C4' energy: -65.333
flat angles C4'-P-C4' energy: -70.347
flat angles P-C4'-P energy: -54.381
tors. eta vs tors. theta energy: -100.107
Dist. restrs. and SS energy: 2.602 (S_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: 165
Temperature: 1.200000
Total energy: -1085.573450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.573450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.208957 (E_RNA)
where:
Base-Base interactions energy: -775.829
where: short stacking energy: -316.388
Base-Backbone interact. energy: 12.257
local terms energy: -334.637224
where:
bonds (distance) C4'-P energy: -61.186
bonds (distance) P-C4' energy: -60.151
flat angles C4'-P-C4' energy: -79.451
flat angles P-C4'-P energy: -50.883
tors. eta vs tors. theta energy: -82.967
Dist. restrs. and SS energy: 12.636 (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: 2
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -1040.771385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.771385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.593446 (E_RNA)
where:
Base-Base interactions energy: -753.873
where: short stacking energy: -268.449
Base-Backbone interact. energy: 1.431
local terms energy: -295.151550
where:
bonds (distance) C4'-P energy: -65.317
bonds (distance) P-C4' energy: -51.991
flat angles C4'-P-C4' energy: -71.494
flat angles P-C4'-P energy: -42.118
tors. eta vs tors. theta energy: -64.231
Dist. restrs. and SS energy: 6.822 (S_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: 165
Temperature: 1.300000
Total energy: -1036.227615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.227615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.394154 (E_RNA)
where:
Base-Base interactions energy: -760.281
where: short stacking energy: -302.160
Base-Backbone interact. energy: -2.019
local terms energy: -288.094676
where:
bonds (distance) C4'-P energy: -54.790
bonds (distance) P-C4' energy: -57.407
flat angles C4'-P-C4' energy: -67.881
flat angles P-C4'-P energy: -33.543
tors. eta vs tors. theta energy: -74.474
Dist. restrs. and SS energy: 14.167 (S_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: 165
Temperature: 1.350000
Total energy: -954.076718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.076718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.735272 (E_RNA)
where:
Base-Base interactions energy: -688.547
where: short stacking energy: -262.908
Base-Backbone interact. energy: -3.005
local terms energy: -277.183121
where:
bonds (distance) C4'-P energy: -55.459
bonds (distance) P-C4' energy: -59.523
flat angles C4'-P-C4' energy: -52.200
flat angles P-C4'-P energy: -45.397
tors. eta vs tors. theta energy: -64.604
Dist. restrs. and SS energy: 14.659 (S_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: 166
Temperature: 0.900000
Total energy: -1366.121612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.121612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.844717 (E_RNA)
where:
Base-Base interactions energy: -979.740
where: short stacking energy: -385.214
Base-Backbone interact. energy: -2.088
local terms energy: -392.017248
where:
bonds (distance) C4'-P energy: -64.520
bonds (distance) P-C4' energy: -78.524
flat angles C4'-P-C4' energy: -82.088
flat angles P-C4'-P energy: -59.894
tors. eta vs tors. theta energy: -106.992
Dist. restrs. and SS energy: 7.723 (S_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: 166
Temperature: 0.950000
Total energy: -1304.045903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.045903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.360887 (E_RNA)
where:
Base-Base interactions energy: -921.079
where: short stacking energy: -370.721
Base-Backbone interact. energy: -0.826
local terms energy: -384.455401
where:
bonds (distance) C4'-P energy: -69.794
bonds (distance) P-C4' energy: -67.855
flat angles C4'-P-C4' energy: -88.102
flat angles P-C4'-P energy: -58.312
tors. eta vs tors. theta energy: -100.392
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: 3, replica: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1274.436501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.436501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.786747 (E_RNA)
where:
Base-Base interactions energy: -904.558
where: short stacking energy: -337.898
Base-Backbone interact. energy: -2.523
local terms energy: -371.705825
where:
bonds (distance) C4'-P energy: -73.254
bonds (distance) P-C4' energy: -65.306
flat angles C4'-P-C4' energy: -86.866
flat angles P-C4'-P energy: -53.089
tors. eta vs tors. theta energy: -93.191
Dist. restrs. and SS energy: 4.350 (S_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: 166
Temperature: 1.050000
Total energy: -1249.001116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.001116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.727281 (E_RNA)
where:
Base-Base interactions energy: -911.067
where: short stacking energy: -342.182
Base-Backbone interact. energy: -0.593
local terms energy: -343.066791
where:
bonds (distance) C4'-P energy: -55.593
bonds (distance) P-C4' energy: -65.941
flat angles C4'-P-C4' energy: -74.883
flat angles P-C4'-P energy: -50.942
tors. eta vs tors. theta energy: -95.707
Dist. restrs. and SS energy: 5.726 (S_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: 166
Temperature: 1.100000
Total energy: -1224.206773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.206773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.319084 (E_RNA)
where:
Base-Base interactions energy: -875.274
where: short stacking energy: -365.538
Base-Backbone interact. energy: 1.420
local terms energy: -354.464966
where:
bonds (distance) C4'-P energy: -59.337
bonds (distance) P-C4' energy: -67.079
flat angles C4'-P-C4' energy: -83.223
flat angles P-C4'-P energy: -42.211
tors. eta vs tors. theta energy: -102.614
Dist. restrs. and SS energy: 4.112 (S_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: 166
Temperature: 1.150000
Total energy: -1178.431386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.431386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.220235 (E_RNA)
where:
Base-Base interactions energy: -851.924
where: short stacking energy: -347.304
Base-Backbone interact. energy: 1.095
local terms energy: -331.391106
where:
bonds (distance) C4'-P energy: -67.668
bonds (distance) P-C4' energy: -63.052
flat angles C4'-P-C4' energy: -66.684
flat angles P-C4'-P energy: -38.361
tors. eta vs tors. theta energy: -95.627
Dist. restrs. and SS energy: 3.789 (S_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: 166
Temperature: 1.200000
Total energy: -1081.170274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.170274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.913947 (E_RNA)
where:
Base-Base interactions energy: -786.259
where: short stacking energy: -313.138
Base-Backbone interact. energy: 1.043
local terms energy: -306.698347
where:
bonds (distance) C4'-P energy: -58.393
bonds (distance) P-C4' energy: -66.619
flat angles C4'-P-C4' energy: -62.239
flat angles P-C4'-P energy: -42.046
tors. eta vs tors. theta energy: -77.401
Dist. restrs. and SS energy: 10.744 (S_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: 166
Temperature: 1.250000
Total energy: -1069.460484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.460484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.897028 (E_RNA)
where:
Base-Base interactions energy: -783.208
where: short stacking energy: -313.164
Base-Backbone interact. energy: -2.179
local terms energy: -298.509838
where:
bonds (distance) C4'-P energy: -63.239
bonds (distance) P-C4' energy: -53.864
flat angles C4'-P-C4' energy: -75.410
flat angles P-C4'-P energy: -36.598
tors. eta vs tors. theta energy: -69.398
Dist. restrs. and SS energy: 14.437 (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: 4
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -1001.930060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.930060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.701393 (E_RNA)
where:
Base-Base interactions energy: -727.497
where: short stacking energy: -257.008
Base-Backbone interact. energy: 2.256
local terms energy: -294.460406
where:
bonds (distance) C4'-P energy: -50.830
bonds (distance) P-C4' energy: -66.456
flat angles C4'-P-C4' energy: -60.524
flat angles P-C4'-P energy: -43.849
tors. eta vs tors. theta energy: -72.801
Dist. restrs. and SS energy: 17.771 (S_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: 166
Temperature: 1.350000
Total energy: -930.845605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.845605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.208202 (E_RNA)
where:
Base-Base interactions energy: -669.450
where: short stacking energy: -256.009
Base-Backbone interact. energy: 2.250
local terms energy: -278.008176
where:
bonds (distance) C4'-P energy: -61.024
bonds (distance) P-C4' energy: -50.771
flat angles C4'-P-C4' energy: -59.445
flat angles P-C4'-P energy: -40.488
tors. eta vs tors. theta energy: -66.280
Dist. restrs. and SS energy: 14.363 (S_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: 167
Temperature: 0.900000
Total energy: -1355.017818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.017818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.138452 (E_RNA)
where:
Base-Base interactions energy: -976.220
where: short stacking energy: -405.459
Base-Backbone interact. energy: -0.421
local terms energy: -387.497960
where:
bonds (distance) C4'-P energy: -80.952
bonds (distance) P-C4' energy: -69.091
flat angles C4'-P-C4' energy: -80.792
flat angles P-C4'-P energy: -50.832
tors. eta vs tors. theta energy: -105.830
Dist. restrs. and SS energy: 9.121 (S_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: 167
Temperature: 0.950000
Total energy: -1317.904943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.904943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.132555 (E_RNA)
where:
Base-Base interactions energy: -958.691
where: short stacking energy: -363.206
Base-Backbone interact. energy: -2.150
local terms energy: -361.291584
where:
bonds (distance) C4'-P energy: -64.203
bonds (distance) P-C4' energy: -70.646
flat angles C4'-P-C4' energy: -74.944
flat angles P-C4'-P energy: -58.612
tors. eta vs tors. theta energy: -92.887
Dist. restrs. and SS energy: 4.228 (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: 5
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1274.170259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.170259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.693149 (E_RNA)
where:
Base-Base interactions energy: -902.288
where: short stacking energy: -368.781
Base-Backbone interact. energy: -1.571
local terms energy: -374.834309
where:
bonds (distance) C4'-P energy: -67.848
bonds (distance) P-C4' energy: -73.332
flat angles C4'-P-C4' energy: -78.045
flat angles P-C4'-P energy: -55.716
tors. eta vs tors. theta energy: -99.894
Dist. restrs. and SS energy: 4.523 (S_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: 167
Temperature: 1.050000
Total energy: -1272.822425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.822425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.885715 (E_RNA)
where:
Base-Base interactions energy: -923.045
where: short stacking energy: -368.864
Base-Backbone interact. energy: -0.333
local terms energy: -354.508237
where:
bonds (distance) C4'-P energy: -51.891
bonds (distance) P-C4' energy: -64.810
flat angles C4'-P-C4' energy: -78.719
flat angles P-C4'-P energy: -57.948
tors. eta vs tors. theta energy: -101.140
Dist. restrs. and SS energy: 5.063 (S_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: 167
Temperature: 1.100000
Total energy: -1219.679788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.679788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.716757 (E_RNA)
where:
Base-Base interactions energy: -874.077
where: short stacking energy: -356.192
Base-Backbone interact. energy: 1.097
local terms energy: -349.736305
where:
bonds (distance) C4'-P energy: -65.589
bonds (distance) P-C4' energy: -67.055
flat angles C4'-P-C4' energy: -75.322
flat angles P-C4'-P energy: -38.102
tors. eta vs tors. theta energy: -103.668
Dist. restrs. and SS energy: 3.037 (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: 1
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1157.500995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.500995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.910786 (E_RNA)
where:
Base-Base interactions energy: -841.274
where: short stacking energy: -337.650
Base-Backbone interact. energy: -0.390
local terms energy: -320.246038
where:
bonds (distance) C4'-P energy: -51.266
bonds (distance) P-C4' energy: -69.181
flat angles C4'-P-C4' energy: -66.133
flat angles P-C4'-P energy: -44.206
tors. eta vs tors. theta energy: -89.460
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: 2
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -1087.733494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.733494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.440528 (E_RNA)
where:
Base-Base interactions energy: -778.789
where: short stacking energy: -302.083
Base-Backbone interact. energy: -3.092
local terms energy: -318.559139
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -68.589
flat angles C4'-P-C4' energy: -76.297
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -74.389
Dist. restrs. and SS energy: 12.707 (S_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: 167
Temperature: 1.250000
Total energy: -1068.678150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.678150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.044189 (E_RNA)
where:
Base-Base interactions energy: -775.495
where: short stacking energy: -298.216
Base-Backbone interact. energy: -0.988
local terms energy: -303.561102
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -56.612
flat angles C4'-P-C4' energy: -69.617
flat angles P-C4'-P energy: -51.149
tors. eta vs tors. theta energy: -71.223
Dist. restrs. and SS energy: 11.366 (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: 167
Temperature: 1.300000
Total energy: -963.718161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.718161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.786619 (E_RNA)
where:
Base-Base interactions energy: -722.968
where: short stacking energy: -263.829
Base-Backbone interact. energy: 3.474
local terms energy: -252.293057
where:
bonds (distance) C4'-P energy: -52.200
bonds (distance) P-C4' energy: -46.714
flat angles C4'-P-C4' energy: -65.029
flat angles P-C4'-P energy: -31.009
tors. eta vs tors. theta energy: -57.341
Dist. restrs. and SS energy: 8.068 (S_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: 167
Temperature: 1.350000
Total energy: -902.364327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.364327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.411010 (E_RNA)
where:
Base-Base interactions energy: -642.609
where: short stacking energy: -262.645
Base-Backbone interact. energy: -0.818
local terms energy: -281.983991
where:
bonds (distance) C4'-P energy: -58.923
bonds (distance) P-C4' energy: -68.001
flat angles C4'-P-C4' energy: -61.974
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -55.985
Dist. restrs. and SS energy: 23.047 (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: 6
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1357.228855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.228855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.285311 (E_RNA)
where:
Base-Base interactions energy: -966.392
where: short stacking energy: -389.492
Base-Backbone interact. energy: -1.732
local terms energy: -396.160709
where:
bonds (distance) C4'-P energy: -74.303
bonds (distance) P-C4' energy: -78.183
flat angles C4'-P-C4' energy: -80.803
flat angles P-C4'-P energy: -58.139
tors. eta vs tors. theta energy: -104.733
Dist. restrs. and SS energy: 7.056 (S_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: 168
Temperature: 0.950000
Total energy: -1300.570781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.570781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.989360 (E_RNA)
where:
Base-Base interactions energy: -944.829
where: short stacking energy: -374.717
Base-Backbone interact. energy: -2.892
local terms energy: -356.268803
where:
bonds (distance) C4'-P energy: -65.941
bonds (distance) P-C4' energy: -65.873
flat angles C4'-P-C4' energy: -79.916
flat angles P-C4'-P energy: -50.361
tors. eta vs tors. theta energy: -94.178
Dist. restrs. and SS energy: 3.419 (S_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: 168
Temperature: 1.000000
Total energy: -1282.064387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.064387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.851081 (E_RNA)
where:
Base-Base interactions energy: -913.798
where: short stacking energy: -373.944
Base-Backbone interact. energy: -1.779
local terms energy: -370.273793
where:
bonds (distance) C4'-P energy: -68.679
bonds (distance) P-C4' energy: -72.146
flat angles C4'-P-C4' energy: -74.317
flat angles P-C4'-P energy: -50.284
tors. eta vs tors. theta energy: -104.848
Dist. restrs. and SS energy: 3.787 (S_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: 168
Temperature: 1.050000
Total energy: -1263.025136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.025136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.008006 (E_RNA)
where:
Base-Base interactions energy: -914.674
where: short stacking energy: -357.214
Base-Backbone interact. energy: -1.110
local terms energy: -350.224126
where:
bonds (distance) C4'-P energy: -63.232
bonds (distance) P-C4' energy: -61.993
flat angles C4'-P-C4' energy: -74.016
flat angles P-C4'-P energy: -51.512
tors. eta vs tors. theta energy: -99.470
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: 5, replica: 1
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1211.567133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.567133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.787909 (E_RNA)
where:
Base-Base interactions energy: -889.704
where: short stacking energy: -358.535
Base-Backbone interact. energy: -2.450
local terms energy: -323.633943
where:
bonds (distance) C4'-P energy: -44.988
bonds (distance) P-C4' energy: -65.032
flat angles C4'-P-C4' energy: -69.448
flat angles P-C4'-P energy: -49.502
tors. eta vs tors. theta energy: -94.664
Dist. restrs. and SS energy: 4.221 (S_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: 168
Temperature: 1.150000
Total energy: -1210.210045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.210045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.874719 (E_RNA)
where:
Base-Base interactions energy: -879.163
where: short stacking energy: -344.668
Base-Backbone interact. energy: -2.352
local terms energy: -330.359332
where:
bonds (distance) C4'-P energy: -59.950
bonds (distance) P-C4' energy: -69.204
flat angles C4'-P-C4' energy: -62.449
flat angles P-C4'-P energy: -41.849
tors. eta vs tors. theta energy: -96.906
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: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1095.915799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.915799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.577762 (E_RNA)
where:
Base-Base interactions energy: -789.567
where: short stacking energy: -307.685
Base-Backbone interact. energy: -0.327
local terms energy: -312.683121
where:
bonds (distance) C4'-P energy: -68.032
bonds (distance) P-C4' energy: -59.613
flat angles C4'-P-C4' energy: -74.587
flat angles P-C4'-P energy: -38.192
tors. eta vs tors. theta energy: -72.259
Dist. restrs. and SS energy: 6.662 (S_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: 168
Temperature: 1.250000
Total energy: -1109.706899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.706899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.679935 (E_RNA)
where:
Base-Base interactions energy: -809.866
where: short stacking energy: -314.578
Base-Backbone interact. energy: -1.678
local terms energy: -310.136426
where:
bonds (distance) C4'-P energy: -38.072
bonds (distance) P-C4' energy: -69.005
flat angles C4'-P-C4' energy: -69.401
flat angles P-C4'-P energy: -43.458
tors. eta vs tors. theta energy: -90.201
Dist. restrs. and SS energy: 11.973 (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: 168
Temperature: 1.300000
Total energy: -993.170405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.170405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.126961 (E_RNA)
where:
Base-Base interactions energy: -720.689
where: short stacking energy: -284.175
Base-Backbone interact. energy: 0.364
local terms energy: -287.801442
where:
bonds (distance) C4'-P energy: -60.272
bonds (distance) P-C4' energy: -50.897
flat angles C4'-P-C4' energy: -69.213
flat angles P-C4'-P energy: -38.586
tors. eta vs tors. theta energy: -68.832
Dist. restrs. and SS energy: 14.957 (S_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: 168
Temperature: 1.350000
Total energy: -897.919665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.919665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.458206 (E_RNA)
where:
Base-Base interactions energy: -657.552
where: short stacking energy: -238.632
Base-Backbone interact. energy: -1.027
local terms energy: -253.878514
where:
bonds (distance) C4'-P energy: -53.278
bonds (distance) P-C4' energy: -53.529
flat angles C4'-P-C4' energy: -50.740
flat angles P-C4'-P energy: -40.456
tors. eta vs tors. theta energy: -55.876
Dist. restrs. and SS energy: 14.539 (S_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: 169
Temperature: 0.900000
Total energy: -1347.741839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.741839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.068744 (E_RNA)
where:
Base-Base interactions energy: -961.984
where: short stacking energy: -370.127
Base-Backbone interact. energy: -1.353
local terms energy: -391.731097
where:
bonds (distance) C4'-P energy: -69.696
bonds (distance) P-C4' energy: -80.922
flat angles C4'-P-C4' energy: -81.015
flat angles P-C4'-P energy: -59.107
tors. eta vs tors. theta energy: -100.990
Dist. restrs. and SS energy: 7.327 (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: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1316.677432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.677432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.707710 (E_RNA)
where:
Base-Base interactions energy: -930.610
where: short stacking energy: -388.829
Base-Backbone interact. energy: -0.435
local terms energy: -389.662675
where:
bonds (distance) C4'-P energy: -71.839
bonds (distance) P-C4' energy: -65.542
flat angles C4'-P-C4' energy: -77.704
flat angles P-C4'-P energy: -63.475
tors. eta vs tors. theta energy: -111.104
Dist. restrs. and SS energy: 4.030 (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: 9
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1297.339306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.776937 (E_RNA)
where:
Base-Base interactions energy: -927.406
where: short stacking energy: -363.999
Base-Backbone interact. energy: -2.442
local terms energy: -371.929168
where:
bonds (distance) C4'-P energy: -63.256
bonds (distance) P-C4' energy: -71.039
flat angles C4'-P-C4' energy: -80.252
flat angles P-C4'-P energy: -52.587
tors. eta vs tors. theta energy: -104.795
Dist. restrs. and SS energy: 4.438 (S_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: 169
Temperature: 1.050000
Total energy: -1269.619831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.619831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.884956 (E_RNA)
where:
Base-Base interactions energy: -905.882
where: short stacking energy: -347.219
Base-Backbone interact. energy: -0.726
local terms energy: -368.276645
where:
bonds (distance) C4'-P energy: -71.952
bonds (distance) P-C4' energy: -64.926
flat angles C4'-P-C4' energy: -80.086
flat angles P-C4'-P energy: -48.120
tors. eta vs tors. theta energy: -103.192
Dist. restrs. and SS energy: 5.265 (S_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: 169
Temperature: 1.100000
Total energy: -1183.880265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.880265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.258703 (E_RNA)
where:
Base-Base interactions energy: -869.212
where: short stacking energy: -344.435
Base-Backbone interact. energy: 0.249
local terms energy: -318.295342
where:
bonds (distance) C4'-P energy: -59.804
bonds (distance) P-C4' energy: -49.537
flat angles C4'-P-C4' energy: -75.827
flat angles P-C4'-P energy: -36.403
tors. eta vs tors. theta energy: -96.723
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: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1200.292334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.292334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.942696 (E_RNA)
where:
Base-Base interactions energy: -856.636
where: short stacking energy: -332.213
Base-Backbone interact. energy: 4.263
local terms energy: -350.568945
where:
bonds (distance) C4'-P energy: -65.871
bonds (distance) P-C4' energy: -68.919
flat angles C4'-P-C4' energy: -81.420
flat angles P-C4'-P energy: -40.969
tors. eta vs tors. theta energy: -93.390
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: 7, replica: 2
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1078.208464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.208464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.960162 (E_RNA)
where:
Base-Base interactions energy: -780.474
where: short stacking energy: -288.693
Base-Backbone interact. energy: -0.420
local terms energy: -304.065935
where:
bonds (distance) C4'-P energy: -60.206
bonds (distance) P-C4' energy: -59.509
flat angles C4'-P-C4' energy: -78.207
flat angles P-C4'-P energy: -38.264
tors. eta vs tors. theta energy: -67.880
Dist. restrs. and SS energy: 6.752 (S_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: 169
Temperature: 1.250000
Total energy: -1084.748789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.748789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.243562 (E_RNA)
where:
Base-Base interactions energy: -790.890
where: short stacking energy: -310.672
Base-Backbone interact. energy: -1.531
local terms energy: -297.822172
where:
bonds (distance) C4'-P energy: -53.823
bonds (distance) P-C4' energy: -55.848
flat angles C4'-P-C4' energy: -59.139
flat angles P-C4'-P energy: -41.074
tors. eta vs tors. theta energy: -87.938
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: 9, replica: 4
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -1007.820117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.820117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.464973 (E_RNA)
where:
Base-Base interactions energy: -731.362
where: short stacking energy: -272.577
Base-Backbone interact. energy: 0.639
local terms energy: -283.742055
where:
bonds (distance) C4'-P energy: -53.598
bonds (distance) P-C4' energy: -56.395
flat angles C4'-P-C4' energy: -65.944
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -81.882
Dist. restrs. and SS energy: 6.645 (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: 3
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -933.361119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.361119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.792949 (E_RNA)
where:
Base-Base interactions energy: -683.906
where: short stacking energy: -261.794
Base-Backbone interact. energy: 2.268
local terms energy: -264.155031
where:
bonds (distance) C4'-P energy: -38.790
bonds (distance) P-C4' energy: -53.899
flat angles C4'-P-C4' energy: -68.888
flat angles P-C4'-P energy: -38.407
tors. eta vs tors. theta energy: -64.171
Dist. restrs. and SS energy: 12.432 (S_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: 170
Temperature: 0.900000
Total energy: -1363.018265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.018265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.051159 (E_RNA)
where:
Base-Base interactions energy: -990.376
where: short stacking energy: -379.993
Base-Backbone interact. energy: -0.501
local terms energy: -378.174232
where:
bonds (distance) C4'-P energy: -69.299
bonds (distance) P-C4' energy: -71.435
flat angles C4'-P-C4' energy: -85.153
flat angles P-C4'-P energy: -52.680
tors. eta vs tors. theta energy: -99.606
Dist. restrs. and SS energy: 6.033 (S_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: 170
Temperature: 0.950000
Total energy: -1331.492197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.492197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.729296 (E_RNA)
where:
Base-Base interactions energy: -943.993
where: short stacking energy: -378.222
Base-Backbone interact. energy: -0.713
local terms energy: -389.023238
where:
bonds (distance) C4'-P energy: -61.976
bonds (distance) P-C4' energy: -72.559
flat angles C4'-P-C4' energy: -81.962
flat angles P-C4'-P energy: -57.876
tors. eta vs tors. theta energy: -114.650
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: 3, replica: 9
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1306.719758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.719758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.589039 (E_RNA)
where:
Base-Base interactions energy: -958.661
where: short stacking energy: -375.252
Base-Backbone interact. energy: 3.637
local terms energy: -354.564320
where:
bonds (distance) C4'-P energy: -69.299
bonds (distance) P-C4' energy: -76.595
flat angles C4'-P-C4' energy: -66.295
flat angles P-C4'-P energy: -44.731
tors. eta vs tors. theta energy: -97.644
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: 4, replica: 7
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1266.919517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.919517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.593692 (E_RNA)
where:
Base-Base interactions energy: -938.746
where: short stacking energy: -371.488
Base-Backbone interact. energy: 0.359
local terms energy: -331.206003
where:
bonds (distance) C4'-P energy: -54.548
bonds (distance) P-C4' energy: -70.737
flat angles C4'-P-C4' energy: -72.291
flat angles P-C4'-P energy: -36.416
tors. eta vs tors. theta energy: -97.214
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: 5, replica: 1
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1201.634582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.634582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.612943 (E_RNA)
where:
Base-Base interactions energy: -862.410
where: short stacking energy: -345.522
Base-Backbone interact. energy: -0.388
local terms energy: -341.815148
where:
bonds (distance) C4'-P energy: -62.537
bonds (distance) P-C4' energy: -73.098
flat angles C4'-P-C4' energy: -78.721
flat angles P-C4'-P energy: -44.313
tors. eta vs tors. theta energy: -83.146
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: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1189.556461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.556461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.824971 (E_RNA)
where:
Base-Base interactions energy: -856.214
where: short stacking energy: -324.954
Base-Backbone interact. energy: 2.594
local terms energy: -338.204762
where:
bonds (distance) C4'-P energy: -67.257
bonds (distance) P-C4' energy: -48.271
flat angles C4'-P-C4' energy: -80.281
flat angles P-C4'-P energy: -50.770
tors. eta vs tors. theta energy: -91.625
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: 7, replica: 8
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -1136.801023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.863421 (E_RNA)
where:
Base-Base interactions energy: -812.063
where: short stacking energy: -314.431
Base-Backbone interact. energy: 1.878
local terms energy: -331.678916
where:
bonds (distance) C4'-P energy: -57.384
bonds (distance) P-C4' energy: -77.964
flat angles C4'-P-C4' energy: -66.338
flat angles P-C4'-P energy: -40.430
tors. eta vs tors. theta energy: -89.564
Dist. restrs. and SS energy: 5.062 (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: 2
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -1059.522226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.522226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.534595 (E_RNA)
where:
Base-Base interactions energy: -765.696
where: short stacking energy: -281.876
Base-Backbone interact. energy: -2.983
local terms energy: -298.855215
where:
bonds (distance) C4'-P energy: -59.664
bonds (distance) P-C4' energy: -56.998
flat angles C4'-P-C4' energy: -73.836
flat angles P-C4'-P energy: -40.215
tors. eta vs tors. theta energy: -68.142
Dist. restrs. and SS energy: 8.012 (S_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: 170
Temperature: 1.300000
Total energy: -978.585098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.585098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.585418 (E_RNA)
where:
Base-Base interactions energy: -705.793
where: short stacking energy: -260.002
Base-Backbone interact. energy: 0.090
local terms energy: -282.882204
where:
bonds (distance) C4'-P energy: -44.162
bonds (distance) P-C4' energy: -54.922
flat angles C4'-P-C4' energy: -74.601
flat angles P-C4'-P energy: -44.149
tors. eta vs tors. theta energy: -65.047
Dist. restrs. and SS energy: 10.000 (S_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: 170
Temperature: 1.350000
Total energy: -882.032821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.755310 (E_RNA)
where:
Base-Base interactions energy: -627.691
where: short stacking energy: -256.546
Base-Backbone interact. energy: -1.181
local terms energy: -276.883663
where:
bonds (distance) C4'-P energy: -57.208
bonds (distance) P-C4' energy: -48.456
flat angles C4'-P-C4' energy: -70.345
flat angles P-C4'-P energy: -42.983
tors. eta vs tors. theta energy: -57.892
Dist. restrs. and SS energy: 23.722 (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: 6
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1343.022456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.022456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.926298 (E_RNA)
where:
Base-Base interactions energy: -961.877
where: short stacking energy: -382.364
Base-Backbone interact. energy: -1.712
local terms energy: -385.337492
where:
bonds (distance) C4'-P energy: -72.635
bonds (distance) P-C4' energy: -72.183
flat angles C4'-P-C4' energy: -81.529
flat angles P-C4'-P energy: -61.223
tors. eta vs tors. theta energy: -97.767
Dist. restrs. and SS energy: 5.904 (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: 5
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1324.656024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.656024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.942424 (E_RNA)
where:
Base-Base interactions energy: -964.572
where: short stacking energy: -403.833
Base-Backbone interact. energy: 2.563
local terms energy: -364.933485
where:
bonds (distance) C4'-P energy: -57.561
bonds (distance) P-C4' energy: -71.302
flat angles C4'-P-C4' energy: -80.377
flat angles P-C4'-P energy: -46.466
tors. eta vs tors. theta energy: -109.228
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: 3, replica: 9
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1311.014586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.944525 (E_RNA)
where:
Base-Base interactions energy: -942.683
where: short stacking energy: -376.263
Base-Backbone interact. energy: -1.902
local terms energy: -371.358948
where:
bonds (distance) C4'-P energy: -60.453
bonds (distance) P-C4' energy: -78.251
flat angles C4'-P-C4' energy: -76.653
flat angles P-C4'-P energy: -56.357
tors. eta vs tors. theta energy: -99.644
Dist. restrs. and SS energy: 4.930 (S_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: 171
Temperature: 1.050000
Total energy: -1248.932355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.932355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.463704 (E_RNA)
where:
Base-Base interactions energy: -898.346
where: short stacking energy: -348.516
Base-Backbone interact. energy: 1.470
local terms energy: -360.587340
where:
bonds (distance) C4'-P energy: -65.204
bonds (distance) P-C4' energy: -58.861
flat angles C4'-P-C4' energy: -80.749
flat angles P-C4'-P energy: -59.994
tors. eta vs tors. theta energy: -95.779
Dist. restrs. and SS energy: 8.531 (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: 1
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1206.904247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.904247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.769076 (E_RNA)
where:
Base-Base interactions energy: -860.114
where: short stacking energy: -355.235
Base-Backbone interact. energy: 0.625
local terms energy: -349.280373
where:
bonds (distance) C4'-P energy: -67.701
bonds (distance) P-C4' energy: -70.160
flat angles C4'-P-C4' energy: -68.572
flat angles P-C4'-P energy: -47.909
tors. eta vs tors. theta energy: -94.939
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: 6, replica: 10
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1210.978694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.978694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.723723 (E_RNA)
where:
Base-Base interactions energy: -867.379
where: short stacking energy: -347.337
Base-Backbone interact. energy: 1.256
local terms energy: -347.600344
where:
bonds (distance) C4'-P energy: -65.927
bonds (distance) P-C4' energy: -61.172
flat angles C4'-P-C4' energy: -78.502
flat angles P-C4'-P energy: -47.862
tors. eta vs tors. theta energy: -94.137
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: 7, replica: 8
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1161.117941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.117941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.083448 (E_RNA)
where:
Base-Base interactions energy: -832.179
where: short stacking energy: -319.619
Base-Backbone interact. energy: 1.694
local terms energy: -336.598687
where:
bonds (distance) C4'-P energy: -61.037
bonds (distance) P-C4' energy: -64.081
flat angles C4'-P-C4' energy: -75.403
flat angles P-C4'-P energy: -47.670
tors. eta vs tors. theta energy: -88.408
Dist. restrs. and SS energy: 5.966 (S_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: 171
Temperature: 1.250000
Total energy: -1031.585149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.585149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.090634 (E_RNA)
where:
Base-Base interactions energy: -743.360
where: short stacking energy: -281.001
Base-Backbone interact. energy: -0.607
local terms energy: -299.123638
where:
bonds (distance) C4'-P energy: -55.082
bonds (distance) P-C4' energy: -69.175
flat angles C4'-P-C4' energy: -56.913
flat angles P-C4'-P energy: -48.356
tors. eta vs tors. theta energy: -69.599
Dist. restrs. and SS energy: 11.505 (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: 4
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -1010.490787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.490787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.967035 (E_RNA)
where:
Base-Base interactions energy: -756.004
where: short stacking energy: -289.850
Base-Backbone interact. energy: -1.434
local terms energy: -266.529139
where:
bonds (distance) C4'-P energy: -51.971
bonds (distance) P-C4' energy: -39.688
flat angles C4'-P-C4' energy: -62.614
flat angles P-C4'-P energy: -37.231
tors. eta vs tors. theta energy: -75.024
Dist. restrs. and SS energy: 13.476 (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: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -894.239385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.239385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.002555 (E_RNA)
where:
Base-Base interactions energy: -653.394
where: short stacking energy: -242.159
Base-Backbone interact. energy: -0.230
local terms energy: -258.378512
where:
bonds (distance) C4'-P energy: -50.656
bonds (distance) P-C4' energy: -57.544
flat angles C4'-P-C4' energy: -56.040
flat angles P-C4'-P energy: -34.113
tors. eta vs tors. theta energy: -60.026
Dist. restrs. and SS energy: 17.763 (S_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: 172
Temperature: 0.900000
Total energy: -1363.535616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.535616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.558967 (E_RNA)
where:
Base-Base interactions energy: -958.889
where: short stacking energy: -395.121
Base-Backbone interact. energy: -2.779
local terms energy: -404.890727
where:
bonds (distance) C4'-P energy: -76.461
bonds (distance) P-C4' energy: -81.346
flat angles C4'-P-C4' energy: -79.011
flat angles P-C4'-P energy: -57.269
tors. eta vs tors. theta energy: -110.804
Dist. restrs. and SS energy: 3.023 (S_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: 172
Temperature: 0.950000
Total energy: -1332.582955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.400348 (E_RNA)
where:
Base-Base interactions energy: -968.283
where: short stacking energy: -384.544
Base-Backbone interact. energy: -1.000
local terms energy: -372.117328
where:
bonds (distance) C4'-P energy: -73.659
bonds (distance) P-C4' energy: -66.581
flat angles C4'-P-C4' energy: -79.883
flat angles P-C4'-P energy: -50.332
tors. eta vs tors. theta energy: -101.663
Dist. restrs. and SS energy: 8.817 (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: 7
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1286.748324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.748324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.641605 (E_RNA)
where:
Base-Base interactions energy: -930.031
where: short stacking energy: -368.421
Base-Backbone interact. energy: -0.999
local terms energy: -363.611843
where:
bonds (distance) C4'-P energy: -68.461
bonds (distance) P-C4' energy: -70.248
flat angles C4'-P-C4' energy: -76.385
flat angles P-C4'-P energy: -51.069
tors. eta vs tors. theta energy: -97.448
Dist. restrs. and SS energy: 7.893 (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: 172
Temperature: 1.050000
Total energy: -1238.935856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.935856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.216542 (E_RNA)
where:
Base-Base interactions energy: -894.506
where: short stacking energy: -350.459
Base-Backbone interact. energy: -1.915
local terms energy: -348.796362
where:
bonds (distance) C4'-P energy: -65.869
bonds (distance) P-C4' energy: -67.961
flat angles C4'-P-C4' energy: -72.380
flat angles P-C4'-P energy: -48.393
tors. eta vs tors. theta energy: -94.194
Dist. restrs. and SS energy: 6.281 (S_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: -1186.185587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.023765 (E_RNA)
where:
Base-Base interactions energy: -853.832
where: short stacking energy: -343.885
Base-Backbone interact. energy: -1.988
local terms energy: -334.203760
where:
bonds (distance) C4'-P energy: -57.820
bonds (distance) P-C4' energy: -62.801
flat angles C4'-P-C4' energy: -70.297
flat angles P-C4'-P energy: -50.100
tors. eta vs tors. theta energy: -93.185
Dist. restrs. and SS energy: 3.838 (S_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: -1199.222857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.222857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.014782 (E_RNA)
where:
Base-Base interactions energy: -861.693
where: short stacking energy: -332.556
Base-Backbone interact. energy: -1.874
local terms energy: -341.447324
where:
bonds (distance) C4'-P energy: -67.041
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -76.824
flat angles P-C4'-P energy: -44.103
tors. eta vs tors. theta energy: -90.530
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: 7, replica: 8
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1130.605151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.605151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.426775 (E_RNA)
where:
Base-Base interactions energy: -824.082
where: short stacking energy: -315.957
Base-Backbone interact. energy: -0.354
local terms energy: -318.990571
where:
bonds (distance) C4'-P energy: -64.723
bonds (distance) P-C4' energy: -70.454
flat angles C4'-P-C4' energy: -67.978
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -74.255
Dist. restrs. and SS energy: 12.822 (S_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: 172
Temperature: 1.250000
Total energy: -1050.484440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.484440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.820242 (E_RNA)
where:
Base-Base interactions energy: -762.548
where: short stacking energy: -295.932
Base-Backbone interact. energy: -0.790
local terms energy: -293.481688
where:
bonds (distance) C4'-P energy: -57.112
bonds (distance) P-C4' energy: -68.260
flat angles C4'-P-C4' energy: -61.168
flat angles P-C4'-P energy: -31.350
tors. eta vs tors. theta energy: -75.592
Dist. restrs. and SS energy: 6.336 (S_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: -988.089809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.089809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.472320 (E_RNA)
where:
Base-Base interactions energy: -711.752
where: short stacking energy: -282.639
Base-Backbone interact. energy: 5.389
local terms energy: -296.109278
where:
bonds (distance) C4'-P energy: -59.758
bonds (distance) P-C4' energy: -55.264
flat angles C4'-P-C4' energy: -66.647
flat angles P-C4'-P energy: -48.158
tors. eta vs tors. theta energy: -66.282
Dist. restrs. and SS energy: 14.383 (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: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -861.608446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.608446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.196622 (E_RNA)
where:
Base-Base interactions energy: -610.921
where: short stacking energy: -242.056
Base-Backbone interact. energy: -3.280
local terms energy: -270.995867
where:
bonds (distance) C4'-P energy: -53.939
bonds (distance) P-C4' energy: -57.973
flat angles C4'-P-C4' energy: -64.635
flat angles P-C4'-P energy: -36.616
tors. eta vs tors. theta energy: -57.833
Dist. restrs. and SS energy: 23.588 (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: 173
Temperature: 0.900000
Total energy: -1356.885259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.885259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.080196 (E_RNA)
where:
Base-Base interactions energy: -964.601
where: short stacking energy: -397.483
Base-Backbone interact. energy: 1.545
local terms energy: -397.023383
where:
bonds (distance) C4'-P energy: -77.229
bonds (distance) P-C4' energy: -69.766
flat angles C4'-P-C4' energy: -85.107
flat angles P-C4'-P energy: -54.529
tors. eta vs tors. theta energy: -110.393
Dist. restrs. and SS energy: 3.195 (S_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: 173
Temperature: 0.950000
Total energy: -1304.354245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.354245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.793027 (E_RNA)
where:
Base-Base interactions energy: -940.527
where: short stacking energy: -380.449
Base-Backbone interact. energy: -1.447
local terms energy: -368.818831
where:
bonds (distance) C4'-P energy: -58.264
bonds (distance) P-C4' energy: -73.288
flat angles C4'-P-C4' energy: -75.852
flat angles P-C4'-P energy: -57.315
tors. eta vs tors. theta energy: -104.100
Dist. restrs. and SS energy: 6.439 (S_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: 173
Temperature: 1.000000
Total energy: -1317.981323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.981323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.801937 (E_RNA)
where:
Base-Base interactions energy: -960.213
where: short stacking energy: -382.099
Base-Backbone interact. energy: -1.456
local terms energy: -366.133568
where:
bonds (distance) C4'-P energy: -57.972
bonds (distance) P-C4' energy: -70.444
flat angles C4'-P-C4' energy: -84.792
flat angles P-C4'-P energy: -53.713
tors. eta vs tors. theta energy: -99.213
Dist. restrs. and SS energy: 9.821 (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: 9
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1250.930604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.930604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.711759 (E_RNA)
where:
Base-Base interactions energy: -904.875
where: short stacking energy: -335.635
Base-Backbone interact. energy: -3.647
local terms energy: -347.189298
where:
bonds (distance) C4'-P energy: -59.774
bonds (distance) P-C4' energy: -69.780
flat angles C4'-P-C4' energy: -76.227
flat angles P-C4'-P energy: -54.221
tors. eta vs tors. theta energy: -87.188
Dist. restrs. and SS energy: 4.781 (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: 1
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1179.518373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.518373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.752541 (E_RNA)
where:
Base-Base interactions energy: -846.031
where: short stacking energy: -350.426
Base-Backbone interact. energy: 2.446
local terms energy: -341.167265
where:
bonds (distance) C4'-P energy: -59.536
bonds (distance) P-C4' energy: -69.587
flat angles C4'-P-C4' energy: -77.605
flat angles P-C4'-P energy: -44.583
tors. eta vs tors. theta energy: -89.857
Dist. restrs. and SS energy: 5.234 (S_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: 173
Temperature: 1.150000
Total energy: -1196.252287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.411292 (E_RNA)
where:
Base-Base interactions energy: -865.334
where: short stacking energy: -340.067
Base-Backbone interact. energy: 5.263
local terms energy: -338.339811
where:
bonds (distance) C4'-P energy: -60.506
bonds (distance) P-C4' energy: -70.319
flat angles C4'-P-C4' energy: -72.415
flat angles P-C4'-P energy: -42.954
tors. eta vs tors. theta energy: -92.145
Dist. restrs. and SS energy: 2.159 (S_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: 173
Temperature: 1.200000
Total energy: -1113.189035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.189035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.360349 (E_RNA)
where:
Base-Base interactions energy: -804.356
where: short stacking energy: -310.017
Base-Backbone interact. energy: -0.231
local terms energy: -313.773636
where:
bonds (distance) C4'-P energy: -57.281
bonds (distance) P-C4' energy: -68.706
flat angles C4'-P-C4' energy: -63.651
flat angles P-C4'-P energy: -41.895
tors. eta vs tors. theta energy: -82.241
Dist. restrs. and SS energy: 5.171 (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: 2
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1043.243134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.978033 (E_RNA)
where:
Base-Base interactions energy: -750.475
where: short stacking energy: -270.019
Base-Backbone interact. energy: 1.911
local terms energy: -302.414314
where:
bonds (distance) C4'-P energy: -55.752
bonds (distance) P-C4' energy: -56.669
flat angles C4'-P-C4' energy: -73.910
flat angles P-C4'-P energy: -48.415
tors. eta vs tors. theta energy: -67.669
Dist. restrs. and SS energy: 7.735 (S_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: -1006.000202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.000202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.705793 (E_RNA)
where:
Base-Base interactions energy: -740.001
where: short stacking energy: -276.284
Base-Backbone interact. energy: 2.283
local terms energy: -277.987072
where:
bonds (distance) C4'-P energy: -42.185
bonds (distance) P-C4' energy: -59.987
flat angles C4'-P-C4' energy: -64.691
flat angles P-C4'-P energy: -44.489
tors. eta vs tors. theta energy: -66.636
Dist. restrs. and SS energy: 9.706 (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: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -891.554489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.554489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.675023 (E_RNA)
where:
Base-Base interactions energy: -629.122
where: short stacking energy: -227.556
Base-Backbone interact. energy: -1.641
local terms energy: -276.911467
where:
bonds (distance) C4'-P energy: -45.827
bonds (distance) P-C4' energy: -57.423
flat angles C4'-P-C4' energy: -70.986
flat angles P-C4'-P energy: -37.744
tors. eta vs tors. theta energy: -64.931
Dist. restrs. and SS energy: 16.121 (S_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: 174
Temperature: 0.900000
Total energy: -1369.685746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.685746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.837344 (E_RNA)
where:
Base-Base interactions energy: -980.323
where: short stacking energy: -396.425
Base-Backbone interact. energy: -1.482
local terms energy: -391.032104
where:
bonds (distance) C4'-P energy: -71.510
bonds (distance) P-C4' energy: -72.953
flat angles C4'-P-C4' energy: -69.689
flat angles P-C4'-P energy: -60.667
tors. eta vs tors. theta energy: -116.212
Dist. restrs. and SS energy: 3.152 (S_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: 174
Temperature: 0.950000
Total energy: -1321.282102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.282102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.905087 (E_RNA)
where:
Base-Base interactions energy: -942.906
where: short stacking energy: -378.824
Base-Backbone interact. energy: -1.341
local terms energy: -380.658184
where:
bonds (distance) C4'-P energy: -73.981
bonds (distance) P-C4' energy: -58.548
flat angles C4'-P-C4' energy: -83.041
flat angles P-C4'-P energy: -58.973
tors. eta vs tors. theta energy: -106.115
Dist. restrs. and SS energy: 3.623 (S_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: 174
Temperature: 1.000000
Total energy: -1271.023554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.023554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.145760 (E_RNA)
where:
Base-Base interactions energy: -920.716
where: short stacking energy: -367.283
Base-Backbone interact. energy: -2.064
local terms energy: -353.364916
where:
bonds (distance) C4'-P energy: -66.892
bonds (distance) P-C4' energy: -65.764
flat angles C4'-P-C4' energy: -71.388
flat angles P-C4'-P energy: -55.306
tors. eta vs tors. theta energy: -94.016
Dist. restrs. and SS energy: 5.122 (S_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: 174
Temperature: 1.050000
Total energy: -1278.232545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.232545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.405550 (E_RNA)
where:
Base-Base interactions energy: -935.639
where: short stacking energy: -358.448
Base-Backbone interact. energy: -1.005
local terms energy: -349.761082
where:
bonds (distance) C4'-P energy: -51.865
bonds (distance) P-C4' energy: -73.944
flat angles C4'-P-C4' energy: -74.370
flat angles P-C4'-P energy: -51.064
tors. eta vs tors. theta energy: -98.519
Dist. restrs. and SS energy: 8.173 (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: 174
Temperature: 1.100000
Total energy: -1194.546454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.546454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.448677 (E_RNA)
where:
Base-Base interactions energy: -884.177
where: short stacking energy: -363.411
Base-Backbone interact. energy: 5.198
local terms energy: -321.469657
where:
bonds (distance) C4'-P energy: -48.696
bonds (distance) P-C4' energy: -64.256
flat angles C4'-P-C4' energy: -72.237
flat angles P-C4'-P energy: -43.387
tors. eta vs tors. theta energy: -92.895
Dist. restrs. and SS energy: 5.902 (S_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: 174
Temperature: 1.150000
Total energy: -1218.526790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.526790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.368850 (E_RNA)
where:
Base-Base interactions energy: -878.065
where: short stacking energy: -357.097
Base-Backbone interact. energy: 3.446
local terms energy: -348.749772
where:
bonds (distance) C4'-P energy: -76.134
bonds (distance) P-C4' energy: -64.535
flat angles C4'-P-C4' energy: -76.339
flat angles P-C4'-P energy: -36.605
tors. eta vs tors. theta energy: -95.138
Dist. restrs. and SS energy: 4.842 (S_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: 174
Temperature: 1.200000
Total energy: -1106.139540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.139540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.255185 (E_RNA)
where:
Base-Base interactions energy: -781.347
where: short stacking energy: -304.419
Base-Backbone interact. energy: -2.695
local terms energy: -329.212896
where:
bonds (distance) C4'-P energy: -52.725
bonds (distance) P-C4' energy: -69.187
flat angles C4'-P-C4' energy: -77.757
flat angles P-C4'-P energy: -49.086
tors. eta vs tors. theta energy: -80.457
Dist. restrs. and SS energy: 7.116 (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: 2
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1019.668022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.668022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.942274 (E_RNA)
where:
Base-Base interactions energy: -724.130
where: short stacking energy: -294.816
Base-Backbone interact. energy: 2.935
local terms energy: -308.746573
where:
bonds (distance) C4'-P energy: -63.817
bonds (distance) P-C4' energy: -63.841
flat angles C4'-P-C4' energy: -73.153
flat angles P-C4'-P energy: -32.908
tors. eta vs tors. theta energy: -75.029
Dist. restrs. and SS energy: 10.274 (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: 4
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -992.376384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.376384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.115954 (E_RNA)
where:
Base-Base interactions energy: -699.142
where: short stacking energy: -262.267
Base-Backbone interact. energy: -1.044
local terms energy: -301.929351
where:
bonds (distance) C4'-P energy: -47.744
bonds (distance) P-C4' energy: -65.934
flat angles C4'-P-C4' energy: -68.803
flat angles P-C4'-P energy: -47.972
tors. eta vs tors. theta energy: -71.476
Dist. restrs. and SS energy: 9.740 (S_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: 174
Temperature: 1.350000
Total energy: -872.891619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.891619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.914515 (E_RNA)
where:
Base-Base interactions energy: -638.017
where: short stacking energy: -264.082
Base-Backbone interact. energy: -0.664
local terms energy: -253.233598
where:
bonds (distance) C4'-P energy: -49.668
bonds (distance) P-C4' energy: -56.105
flat angles C4'-P-C4' energy: -42.574
flat angles P-C4'-P energy: -36.419
tors. eta vs tors. theta energy: -68.467
Dist. restrs. and SS energy: 19.023 (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: 175
Temperature: 0.900000
Total energy: -1358.660553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.660553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.939534 (E_RNA)
where:
Base-Base interactions energy: -952.831
where: short stacking energy: -389.907
Base-Backbone interact. energy: -1.100
local terms energy: -407.009119
where:
bonds (distance) C4'-P energy: -80.438
bonds (distance) P-C4' energy: -81.041
flat angles C4'-P-C4' energy: -77.309
flat angles P-C4'-P energy: -48.696
tors. eta vs tors. theta energy: -119.526
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: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1316.870888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.926579 (E_RNA)
where:
Base-Base interactions energy: -931.867
where: short stacking energy: -364.944
Base-Backbone interact. energy: -1.706
local terms energy: -387.353692
where:
bonds (distance) C4'-P energy: -80.799
bonds (distance) P-C4' energy: -72.585
flat angles C4'-P-C4' energy: -81.151
flat angles P-C4'-P energy: -46.895
tors. eta vs tors. theta energy: -105.924
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: 3, replica: 9
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1295.767381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.767381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.224956 (E_RNA)
where:
Base-Base interactions energy: -930.407
where: short stacking energy: -352.397
Base-Backbone interact. energy: -0.488
local terms energy: -369.329741
where:
bonds (distance) C4'-P energy: -72.776
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -76.500
flat angles P-C4'-P energy: -53.559
tors. eta vs tors. theta energy: -98.766
Dist. restrs. and SS energy: 4.458 (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: 6
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1269.016361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.016361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.161487 (E_RNA)
where:
Base-Base interactions energy: -911.996
where: short stacking energy: -366.621
Base-Backbone interact. energy: -1.022
local terms energy: -367.142950
where:
bonds (distance) C4'-P energy: -74.960
bonds (distance) P-C4' energy: -61.513
flat angles C4'-P-C4' energy: -83.211
flat angles P-C4'-P energy: -46.518
tors. eta vs tors. theta energy: -100.940
Dist. restrs. and SS energy: 11.145 (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: 1
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1164.283090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.283090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.823627 (E_RNA)
where:
Base-Base interactions energy: -827.197
where: short stacking energy: -321.051
Base-Backbone interact. energy: -0.370
local terms energy: -341.256874
where:
bonds (distance) C4'-P energy: -66.083
bonds (distance) P-C4' energy: -75.086
flat angles C4'-P-C4' energy: -67.218
flat angles P-C4'-P energy: -48.192
tors. eta vs tors. theta energy: -84.677
Dist. restrs. and SS energy: 4.541 (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: 175
Temperature: 1.150000
Total energy: -1189.640137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.640137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.557453 (E_RNA)
where:
Base-Base interactions energy: -866.100
where: short stacking energy: -360.023
Base-Backbone interact. energy: -0.196
local terms energy: -331.261003
where:
bonds (distance) C4'-P energy: -53.849
bonds (distance) P-C4' energy: -61.217
flat angles C4'-P-C4' energy: -76.574
flat angles P-C4'-P energy: -45.621
tors. eta vs tors. theta energy: -94.000
Dist. restrs. and SS energy: 7.917 (S_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: 175
Temperature: 1.200000
Total energy: -1079.563840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.563840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.400979 (E_RNA)
where:
Base-Base interactions energy: -794.761
where: short stacking energy: -287.624
Base-Backbone interact. energy: -1.515
local terms energy: -297.125476
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -73.165
flat angles C4'-P-C4' energy: -62.342
flat angles P-C4'-P energy: -39.101
tors. eta vs tors. theta energy: -67.531
Dist. restrs. and SS energy: 13.837 (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: 4
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1029.199119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.199119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.030133 (E_RNA)
where:
Base-Base interactions energy: -768.243
where: short stacking energy: -292.441
Base-Backbone interact. energy: -2.182
local terms energy: -266.604372
where:
bonds (distance) C4'-P energy: -52.884
bonds (distance) P-C4' energy: -54.062
flat angles C4'-P-C4' energy: -50.319
flat angles P-C4'-P energy: -42.668
tors. eta vs tors. theta energy: -66.671
Dist. restrs. and SS energy: 7.831 (S_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: 175
Temperature: 1.300000
Total energy: -994.230072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.335186 (E_RNA)
where:
Base-Base interactions energy: -731.918
where: short stacking energy: -285.428
Base-Backbone interact. energy: -0.959
local terms energy: -281.458328
where:
bonds (distance) C4'-P energy: -44.199
bonds (distance) P-C4' energy: -67.482
flat angles C4'-P-C4' energy: -70.159
flat angles P-C4'-P energy: -33.253
tors. eta vs tors. theta energy: -66.365
Dist. restrs. and SS energy: 20.105 (S_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: 175
Temperature: 1.350000
Total energy: -852.698611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.698611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.291069 (E_RNA)
where:
Base-Base interactions energy: -616.199
where: short stacking energy: -223.765
Base-Backbone interact. energy: 1.652
local terms energy: -255.744571
where:
bonds (distance) C4'-P energy: -50.969
bonds (distance) P-C4' energy: -47.922
flat angles C4'-P-C4' energy: -54.470
flat angles P-C4'-P energy: -43.133
tors. eta vs tors. theta energy: -59.250
Dist. restrs. and SS energy: 17.592 (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: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1358.138472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.138472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.053625 (E_RNA)
where:
Base-Base interactions energy: -966.526
where: short stacking energy: -385.351
Base-Backbone interact. energy: -1.241
local terms energy: -392.287171
where:
bonds (distance) C4'-P energy: -74.868
bonds (distance) P-C4' energy: -70.312
flat angles C4'-P-C4' energy: -82.960
flat angles P-C4'-P energy: -53.407
tors. eta vs tors. theta energy: -110.740
Dist. restrs. and SS energy: 1.915 (S_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: 176
Temperature: 0.950000
Total energy: -1323.831084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.831084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.240092 (E_RNA)
where:
Base-Base interactions energy: -945.152
where: short stacking energy: -373.468
Base-Backbone interact. energy: -2.068
local terms energy: -381.020421
where:
bonds (distance) C4'-P energy: -68.900
bonds (distance) P-C4' energy: -69.782
flat angles C4'-P-C4' energy: -85.065
flat angles P-C4'-P energy: -57.036
tors. eta vs tors. theta energy: -100.238
Dist. restrs. and SS energy: 4.409 (S_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: 176
Temperature: 1.000000
Total energy: -1332.689305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.689305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.594815 (E_RNA)
where:
Base-Base interactions energy: -962.813
where: short stacking energy: -363.537
Base-Backbone interact. energy: -2.034
local terms energy: -371.747838
where:
bonds (distance) C4'-P energy: -68.764
bonds (distance) P-C4' energy: -68.339
flat angles C4'-P-C4' energy: -85.069
flat angles P-C4'-P energy: -51.530
tors. eta vs tors. theta energy: -98.047
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: 4, replica: 6
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1253.530832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.530832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.684429 (E_RNA)
where:
Base-Base interactions energy: -885.544
where: short stacking energy: -356.359
Base-Backbone interact. energy: -0.760
local terms energy: -378.380353
where:
bonds (distance) C4'-P energy: -70.833
bonds (distance) P-C4' energy: -72.443
flat angles C4'-P-C4' energy: -85.642
flat angles P-C4'-P energy: -57.346
tors. eta vs tors. theta energy: -92.116
Dist. restrs. and SS energy: 11.154 (S_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: 176
Temperature: 1.100000
Total energy: -1201.446087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.446087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.949587 (E_RNA)
where:
Base-Base interactions energy: -874.755
where: short stacking energy: -345.707
Base-Backbone interact. energy: 0.349
local terms energy: -330.543390
where:
bonds (distance) C4'-P energy: -46.851
bonds (distance) P-C4' energy: -65.026
flat angles C4'-P-C4' energy: -76.097
flat angles P-C4'-P energy: -46.215
tors. eta vs tors. theta energy: -96.356
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: 6, replica: 1
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1132.799898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.785285 (E_RNA)
where:
Base-Base interactions energy: -811.398
where: short stacking energy: -320.122
Base-Backbone interact. energy: -0.091
local terms energy: -324.295755
where:
bonds (distance) C4'-P energy: -63.511
bonds (distance) P-C4' energy: -64.146
flat angles C4'-P-C4' energy: -72.988
flat angles P-C4'-P energy: -38.053
tors. eta vs tors. theta energy: -85.598
Dist. restrs. and SS energy: 2.985 (S_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: 176
Temperature: 1.200000
Total energy: -1088.539910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.539910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.473463 (E_RNA)
where:
Base-Base interactions energy: -777.443
where: short stacking energy: -306.994
Base-Backbone interact. energy: 0.498
local terms energy: -321.528606
where:
bonds (distance) C4'-P energy: -64.499
bonds (distance) P-C4' energy: -59.685
flat angles C4'-P-C4' energy: -69.807
flat angles P-C4'-P energy: -48.181
tors. eta vs tors. theta energy: -79.357
Dist. restrs. and SS energy: 9.934 (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: 4
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -1033.909653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.909653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.966655 (E_RNA)
where:
Base-Base interactions energy: -742.893
where: short stacking energy: -297.828
Base-Backbone interact. energy: -0.582
local terms energy: -297.491008
where:
bonds (distance) C4'-P energy: -57.352
bonds (distance) P-C4' energy: -55.127
flat angles C4'-P-C4' energy: -63.179
flat angles P-C4'-P energy: -43.878
tors. eta vs tors. theta energy: -77.956
Dist. restrs. and SS energy: 7.057 (S_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: 176
Temperature: 1.300000
Total energy: -1002.599372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.972921 (E_RNA)
where:
Base-Base interactions energy: -713.104
where: short stacking energy: -276.372
Base-Backbone interact. energy: -2.220
local terms energy: -301.648214
where:
bonds (distance) C4'-P energy: -57.817
bonds (distance) P-C4' energy: -66.818
flat angles C4'-P-C4' energy: -63.948
flat angles P-C4'-P energy: -40.148
tors. eta vs tors. theta energy: -72.916
Dist. restrs. and SS energy: 14.374 (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: 176
Temperature: 1.350000
Total energy: -879.984897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.984897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.761627 (E_RNA)
where:
Base-Base interactions energy: -629.792
where: short stacking energy: -237.015
Base-Backbone interact. energy: -1.567
local terms energy: -266.403344
where:
bonds (distance) C4'-P energy: -46.584
bonds (distance) P-C4' energy: -59.609
flat angles C4'-P-C4' energy: -63.355
flat angles P-C4'-P energy: -31.430
tors. eta vs tors. theta energy: -65.426
Dist. restrs. and SS energy: 17.777 (S_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: 177
Temperature: 0.900000
Total energy: -1367.534671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.534671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.473879 (E_RNA)
where:
Base-Base interactions energy: -960.355
where: short stacking energy: -403.591
Base-Backbone interact. energy: -1.700
local terms energy: -408.418682
where:
bonds (distance) C4'-P energy: -75.675
bonds (distance) P-C4' energy: -78.581
flat angles C4'-P-C4' energy: -82.990
flat angles P-C4'-P energy: -60.027
tors. eta vs tors. theta energy: -111.145
Dist. restrs. and SS energy: 2.939 (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: 7
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1328.652880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.652880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.268337 (E_RNA)
where:
Base-Base interactions energy: -956.793
where: short stacking energy: -384.206
Base-Backbone interact. energy: -1.931
local terms energy: -376.544288
where:
bonds (distance) C4'-P energy: -69.852
bonds (distance) P-C4' energy: -65.840
flat angles C4'-P-C4' energy: -83.631
flat angles P-C4'-P energy: -52.168
tors. eta vs tors. theta energy: -105.053
Dist. restrs. and SS energy: 6.615 (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: 9
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1297.916978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.916978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.517809 (E_RNA)
where:
Base-Base interactions energy: -941.267
where: short stacking energy: -358.906
Base-Backbone interact. energy: -2.490
local terms energy: -358.760541
where:
bonds (distance) C4'-P energy: -64.163
bonds (distance) P-C4' energy: -73.451
flat angles C4'-P-C4' energy: -75.699
flat angles P-C4'-P energy: -46.949
tors. eta vs tors. theta energy: -98.499
Dist. restrs. and SS energy: 4.601 (S_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: 177
Temperature: 1.050000
Total energy: -1234.873222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.873222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.893361 (E_RNA)
where:
Base-Base interactions energy: -882.987
where: short stacking energy: -349.738
Base-Backbone interact. energy: 2.620
local terms energy: -357.526669
where:
bonds (distance) C4'-P energy: -72.835
bonds (distance) P-C4' energy: -69.050
flat angles C4'-P-C4' energy: -73.241
flat angles P-C4'-P energy: -49.825
tors. eta vs tors. theta energy: -92.576
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: 5, replica: 6
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1243.598615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.598615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.420299 (E_RNA)
where:
Base-Base interactions energy: -920.070
where: short stacking energy: -340.138
Base-Backbone interact. energy: -1.187
local terms energy: -333.162954
where:
bonds (distance) C4'-P energy: -60.027
bonds (distance) P-C4' energy: -69.312
flat angles C4'-P-C4' energy: -65.845
flat angles P-C4'-P energy: -41.364
tors. eta vs tors. theta energy: -96.615
Dist. restrs. and SS energy: 10.822 (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: 8
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1126.628008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.628008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.379082 (E_RNA)
where:
Base-Base interactions energy: -791.647
where: short stacking energy: -309.664
Base-Backbone interact. energy: 2.075
local terms energy: -341.806922
where:
bonds (distance) C4'-P energy: -77.020
bonds (distance) P-C4' energy: -59.300
flat angles C4'-P-C4' energy: -80.376
flat angles P-C4'-P energy: -46.405
tors. eta vs tors. theta energy: -78.706
Dist. restrs. and SS energy: 4.751 (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: 1
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -1108.555114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.555114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.659405 (E_RNA)
where:
Base-Base interactions energy: -808.564
where: short stacking energy: -319.955
Base-Backbone interact. energy: 0.145
local terms energy: -303.240551
where:
bonds (distance) C4'-P energy: -57.006
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -62.243
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -80.284
Dist. restrs. and SS energy: 3.104 (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: 2
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -1019.797286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.797286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.566401 (E_RNA)
where:
Base-Base interactions energy: -772.399
where: short stacking energy: -277.542
Base-Backbone interact. energy: 1.666
local terms energy: -261.833624
where:
bonds (distance) C4'-P energy: -55.876
bonds (distance) P-C4' energy: -54.834
flat angles C4'-P-C4' energy: -66.617
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -65.667
Dist. restrs. and SS energy: 12.769 (S_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: 177
Temperature: 1.300000
Total energy: -1017.711298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.711298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.584854 (E_RNA)
where:
Base-Base interactions energy: -713.525
where: short stacking energy: -266.386
Base-Backbone interact. energy: -2.634
local terms energy: -312.425776
where:
bonds (distance) C4'-P energy: -64.586
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -64.863
flat angles P-C4'-P energy: -45.648
tors. eta vs tors. theta energy: -65.841
Dist. restrs. and SS energy: 10.874 (S_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: 177
Temperature: 1.350000
Total energy: -902.272132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.272132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.232776 (E_RNA)
where:
Base-Base interactions energy: -646.916
where: short stacking energy: -261.009
Base-Backbone interact. energy: 1.045
local terms energy: -273.362281
where:
bonds (distance) C4'-P energy: -59.377
bonds (distance) P-C4' energy: -42.839
flat angles C4'-P-C4' energy: -59.946
flat angles P-C4'-P energy: -36.110
tors. eta vs tors. theta energy: -75.091
Dist. restrs. and SS energy: 16.961 (S_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: 178
Temperature: 0.900000
Total energy: -1328.411179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.411179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.378001 (E_RNA)
where:
Base-Base interactions energy: -940.935
where: short stacking energy: -385.094
Base-Backbone interact. energy: -2.653
local terms energy: -393.790746
where:
bonds (distance) C4'-P energy: -76.841
bonds (distance) P-C4' energy: -75.969
flat angles C4'-P-C4' energy: -80.156
flat angles P-C4'-P energy: -49.439
tors. eta vs tors. theta energy: -111.385
Dist. restrs. and SS energy: 8.967 (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: 5
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1341.910883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.910883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.112314 (E_RNA)
where:
Base-Base interactions energy: -943.595
where: short stacking energy: -379.395
Base-Backbone interact. energy: -0.428
local terms energy: -401.089863
where:
bonds (distance) C4'-P energy: -70.123
bonds (distance) P-C4' energy: -76.289
flat angles C4'-P-C4' energy: -84.463
flat angles P-C4'-P energy: -59.037
tors. eta vs tors. theta energy: -111.178
Dist. restrs. and SS energy: 3.201 (S_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: 178
Temperature: 1.000000
Total energy: -1292.447307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.447307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.541292 (E_RNA)
where:
Base-Base interactions energy: -941.089
where: short stacking energy: -359.581
Base-Backbone interact. energy: -0.141
local terms energy: -354.310604
where:
bonds (distance) C4'-P energy: -71.638
bonds (distance) P-C4' energy: -68.561
flat angles C4'-P-C4' energy: -71.969
flat angles P-C4'-P energy: -52.368
tors. eta vs tors. theta energy: -89.774
Dist. restrs. and SS energy: 3.094 (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: 10
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1254.573345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.573345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.140985 (E_RNA)
where:
Base-Base interactions energy: -889.459
where: short stacking energy: -374.825
Base-Backbone interact. energy: 0.471
local terms energy: -368.152890
where:
bonds (distance) C4'-P energy: -71.031
bonds (distance) P-C4' energy: -72.696
flat angles C4'-P-C4' energy: -79.992
flat angles P-C4'-P energy: -36.883
tors. eta vs tors. theta energy: -107.552
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: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1233.216396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.216396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.550986 (E_RNA)
where:
Base-Base interactions energy: -895.037
where: short stacking energy: -353.438
Base-Backbone interact. energy: -0.188
local terms energy: -343.326509
where:
bonds (distance) C4'-P energy: -58.116
bonds (distance) P-C4' energy: -70.328
flat angles C4'-P-C4' energy: -70.251
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -91.230
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: 6, replica: 8
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1122.257439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.257439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.262232 (E_RNA)
where:
Base-Base interactions energy: -808.163
where: short stacking energy: -320.105
Base-Backbone interact. energy: -1.185
local terms energy: -321.913740
where:
bonds (distance) C4'-P energy: -61.145
bonds (distance) P-C4' energy: -59.140
flat angles C4'-P-C4' energy: -63.085
flat angles P-C4'-P energy: -55.971
tors. eta vs tors. theta energy: -82.573
Dist. restrs. and SS energy: 9.005 (S_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: 178
Temperature: 1.200000
Total energy: -1129.181035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.181035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.309541 (E_RNA)
where:
Base-Base interactions energy: -806.945
where: short stacking energy: -316.072
Base-Backbone interact. energy: 0.337
local terms energy: -326.701497
where:
bonds (distance) C4'-P energy: -63.675
bonds (distance) P-C4' energy: -58.553
flat angles C4'-P-C4' energy: -80.159
flat angles P-C4'-P energy: -40.580
tors. eta vs tors. theta energy: -83.733
Dist. restrs. and SS energy: 4.129 (S_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: 178
Temperature: 1.250000
Total energy: -1059.887770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.887770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.473635 (E_RNA)
where:
Base-Base interactions energy: -768.606
where: short stacking energy: -292.322
Base-Backbone interact. energy: -0.348
local terms energy: -306.519901
where:
bonds (distance) C4'-P energy: -66.335
bonds (distance) P-C4' energy: -63.179
flat angles C4'-P-C4' energy: -70.795
flat angles P-C4'-P energy: -38.113
tors. eta vs tors. theta energy: -68.098
Dist. restrs. and SS energy: 15.586 (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: 4
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -1038.556179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.556179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.598503 (E_RNA)
where:
Base-Base interactions energy: -749.380
where: short stacking energy: -285.211
Base-Backbone interact. energy: -2.092
local terms energy: -300.125547
where:
bonds (distance) C4'-P energy: -60.432
bonds (distance) P-C4' energy: -52.115
flat angles C4'-P-C4' energy: -76.051
flat angles P-C4'-P energy: -42.168
tors. eta vs tors. theta energy: -69.359
Dist. restrs. and SS energy: 13.042 (S_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: 178
Temperature: 1.350000
Total energy: -885.689782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.689782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.447123 (E_RNA)
where:
Base-Base interactions energy: -627.037
where: short stacking energy: -250.000
Base-Backbone interact. energy: 1.662
local terms energy: -279.072357
where:
bonds (distance) C4'-P energy: -54.277
bonds (distance) P-C4' energy: -62.337
flat angles C4'-P-C4' energy: -73.208
flat angles P-C4'-P energy: -28.791
tors. eta vs tors. theta energy: -60.459
Dist. restrs. and SS energy: 18.757 (S_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: 179
Temperature: 0.900000
Total energy: -1328.104111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.104111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.156509 (E_RNA)
where:
Base-Base interactions energy: -981.838
where: short stacking energy: -394.674
Base-Backbone interact. energy: -1.178
local terms energy: -351.141141
where:
bonds (distance) C4'-P energy: -61.200
bonds (distance) P-C4' energy: -62.616
flat angles C4'-P-C4' energy: -73.474
flat angles P-C4'-P energy: -50.587
tors. eta vs tors. theta energy: -103.264
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: 2, replica: 5
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1324.229669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.465389 (E_RNA)
where:
Base-Base interactions energy: -940.256
where: short stacking energy: -380.446
Base-Backbone interact. energy: -1.300
local terms energy: -384.909338
where:
bonds (distance) C4'-P energy: -72.960
bonds (distance) P-C4' energy: -70.349
flat angles C4'-P-C4' energy: -71.317
flat angles P-C4'-P energy: -58.912
tors. eta vs tors. theta energy: -111.371
Dist. restrs. and SS energy: 2.236 (S_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: 179
Temperature: 1.000000
Total energy: -1311.016888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.016888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.675521 (E_RNA)
where:
Base-Base interactions energy: -949.977
where: short stacking energy: -360.837
Base-Backbone interact. energy: 1.768
local terms energy: -368.466385
where:
bonds (distance) C4'-P energy: -60.398
bonds (distance) P-C4' energy: -73.480
flat angles C4'-P-C4' energy: -81.062
flat angles P-C4'-P energy: -57.144
tors. eta vs tors. theta energy: -96.382
Dist. restrs. and SS energy: 5.659 (S_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: 179
Temperature: 1.050000
Total energy: -1275.961824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.961824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.950321 (E_RNA)
where:
Base-Base interactions energy: -919.549
where: short stacking energy: -397.448
Base-Backbone interact. energy: 0.249
local terms energy: -359.649980
where:
bonds (distance) C4'-P energy: -57.266
bonds (distance) P-C4' energy: -65.666
flat angles C4'-P-C4' energy: -80.950
flat angles P-C4'-P energy: -46.216
tors. eta vs tors. theta energy: -109.551
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: 5, replica: 6
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1264.296202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.296202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.567823 (E_RNA)
where:
Base-Base interactions energy: -916.982
where: short stacking energy: -366.487
Base-Backbone interact. energy: -0.787
local terms energy: -350.798830
where:
bonds (distance) C4'-P energy: -65.657
bonds (distance) P-C4' energy: -53.841
flat angles C4'-P-C4' energy: -82.317
flat angles P-C4'-P energy: -51.210
tors. eta vs tors. theta energy: -97.773
Dist. restrs. and SS energy: 4.272 (S_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: 179
Temperature: 1.150000
Total energy: -1158.340491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.340491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.719729 (E_RNA)
where:
Base-Base interactions energy: -826.328
where: short stacking energy: -308.931
Base-Backbone interact. energy: -0.687
local terms energy: -336.705033
where:
bonds (distance) C4'-P energy: -67.067
bonds (distance) P-C4' energy: -66.605
flat angles C4'-P-C4' energy: -75.001
flat angles P-C4'-P energy: -48.060
tors. eta vs tors. theta energy: -79.971
Dist. restrs. and SS energy: 5.379 (S_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: 179
Temperature: 1.200000
Total energy: -1071.287607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.287607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.805941 (E_RNA)
where:
Base-Base interactions energy: -793.320
where: short stacking energy: -321.174
Base-Backbone interact. energy: 0.722
local terms energy: -289.208555
where:
bonds (distance) C4'-P energy: -53.671
bonds (distance) P-C4' energy: -50.403
flat angles C4'-P-C4' energy: -63.987
flat angles P-C4'-P energy: -42.518
tors. eta vs tors. theta energy: -78.630
Dist. restrs. and SS energy: 10.518 (S_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: 179
Temperature: 1.250000
Total energy: -1038.492417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.715204 (E_RNA)
where:
Base-Base interactions energy: -742.170
where: short stacking energy: -307.701
Base-Backbone interact. energy: -0.619
local terms energy: -310.926124
where:
bonds (distance) C4'-P energy: -61.141
bonds (distance) P-C4' energy: -62.571
flat angles C4'-P-C4' energy: -70.196
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -71.057
Dist. restrs. and SS energy: 15.223 (S_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: 179
Temperature: 1.300000
Total energy: -998.036519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.036519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.345158 (E_RNA)
where:
Base-Base interactions energy: -734.522
where: short stacking energy: -296.769
Base-Backbone interact. energy: -2.337
local terms energy: -281.486464
where:
bonds (distance) C4'-P energy: -56.776
bonds (distance) P-C4' energy: -57.852
flat angles C4'-P-C4' energy: -73.371
flat angles P-C4'-P energy: -27.657
tors. eta vs tors. theta energy: -65.830
Dist. restrs. and SS energy: 20.309 (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: 179
Temperature: 1.350000
Total energy: -913.458488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.458488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.339736 (E_RNA)
where:
Base-Base interactions energy: -652.081
where: short stacking energy: -242.966
Base-Backbone interact. energy: 4.777
local terms energy: -286.035534
where:
bonds (distance) C4'-P energy: -53.598
bonds (distance) P-C4' energy: -68.813
flat angles C4'-P-C4' energy: -55.161
flat angles P-C4'-P energy: -36.418
tors. eta vs tors. theta energy: -72.046
Dist. restrs. and SS energy: 19.881 (S_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: 180
Temperature: 0.900000
Total energy: -1348.036450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.036450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.243029 (E_RNA)
where:
Base-Base interactions energy: -952.444
where: short stacking energy: -372.927
Base-Backbone interact. energy: -1.335
local terms energy: -397.464138
where:
bonds (distance) C4'-P energy: -66.181
bonds (distance) P-C4' energy: -80.605
flat angles C4'-P-C4' energy: -84.527
flat angles P-C4'-P energy: -54.097
tors. eta vs tors. theta energy: -112.055
Dist. restrs. and SS energy: 3.207 (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: 7
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1322.654228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.654228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.134543 (E_RNA)
where:
Base-Base interactions energy: -963.470
where: short stacking energy: -388.496
Base-Backbone interact. energy: -2.611
local terms energy: -366.052695
where:
bonds (distance) C4'-P energy: -68.152
bonds (distance) P-C4' energy: -67.424
flat angles C4'-P-C4' energy: -74.525
flat angles P-C4'-P energy: -56.197
tors. eta vs tors. theta energy: -99.755
Dist. restrs. and SS energy: 9.480 (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: 10
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1289.856382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.040329 (E_RNA)
where:
Base-Base interactions energy: -943.281
where: short stacking energy: -374.916
Base-Backbone interact. energy: 1.940
local terms energy: -350.699228
where:
bonds (distance) C4'-P energy: -59.271
bonds (distance) P-C4' energy: -67.693
flat angles C4'-P-C4' energy: -71.172
flat angles P-C4'-P energy: -51.185
tors. eta vs tors. theta energy: -101.378
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: 4, replica: 9
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1278.321304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.321304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.229440 (E_RNA)
where:
Base-Base interactions energy: -921.182
where: short stacking energy: -361.019
Base-Backbone interact. energy: -1.521
local terms energy: -360.526466
where:
bonds (distance) C4'-P energy: -67.977
bonds (distance) P-C4' energy: -72.870
flat angles C4'-P-C4' energy: -78.570
flat angles P-C4'-P energy: -49.142
tors. eta vs tors. theta energy: -91.966
Dist. restrs. and SS energy: 4.908 (S_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: 180
Temperature: 1.100000
Total energy: -1219.996877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.996877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.108175 (E_RNA)
where:
Base-Base interactions energy: -901.633
where: short stacking energy: -351.012
Base-Backbone interact. energy: -0.473
local terms energy: -325.002899
where:
bonds (distance) C4'-P energy: -58.322
bonds (distance) P-C4' energy: -66.560
flat angles C4'-P-C4' energy: -75.139
flat angles P-C4'-P energy: -37.487
tors. eta vs tors. theta energy: -87.494
Dist. restrs. and SS energy: 7.111 (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: 1
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1165.661172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.661172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.263180 (E_RNA)
where:
Base-Base interactions energy: -854.052
where: short stacking energy: -354.443
Base-Backbone interact. energy: 5.767
local terms energy: -326.978585
where:
bonds (distance) C4'-P energy: -45.429
bonds (distance) P-C4' energy: -65.597
flat angles C4'-P-C4' energy: -82.658
flat angles P-C4'-P energy: -39.463
tors. eta vs tors. theta energy: -93.832
Dist. restrs. and SS energy: 9.602 (S_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: 180
Temperature: 1.200000
Total energy: -1065.850722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.850722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.678532 (E_RNA)
where:
Base-Base interactions energy: -780.728
where: short stacking energy: -309.857
Base-Backbone interact. energy: -0.258
local terms energy: -291.693051
where:
bonds (distance) C4'-P energy: -53.008
bonds (distance) P-C4' energy: -51.514
flat angles C4'-P-C4' energy: -71.536
flat angles P-C4'-P energy: -35.101
tors. eta vs tors. theta energy: -80.533
Dist. restrs. and SS energy: 6.828 (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: 8
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -1033.902479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.902479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.799793 (E_RNA)
where:
Base-Base interactions energy: -748.529
where: short stacking energy: -283.402
Base-Backbone interact. energy: 2.669
local terms energy: -297.939652
where:
bonds (distance) C4'-P energy: -53.154
bonds (distance) P-C4' energy: -62.684
flat angles C4'-P-C4' energy: -64.952
flat angles P-C4'-P energy: -43.397
tors. eta vs tors. theta energy: -73.753
Dist. restrs. and SS energy: 9.897 (S_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: 180
Temperature: 1.300000
Total energy: -922.271191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.271191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.721759 (E_RNA)
where:
Base-Base interactions energy: -650.035
where: short stacking energy: -231.880
Base-Backbone interact. energy: 0.264
local terms energy: -287.951040
where:
bonds (distance) C4'-P energy: -58.166
bonds (distance) P-C4' energy: -66.751
flat angles C4'-P-C4' energy: -64.210
flat angles P-C4'-P energy: -42.456
tors. eta vs tors. theta energy: -56.368
Dist. restrs. and SS energy: 15.451 (S_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: 180
Temperature: 1.350000
Total energy: -942.150825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.150825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.987878 (E_RNA)
where:
Base-Base interactions energy: -677.471
where: short stacking energy: -273.092
Base-Backbone interact. energy: -0.654
local terms energy: -280.863029
where:
bonds (distance) C4'-P energy: -56.235
bonds (distance) P-C4' energy: -44.882
flat angles C4'-P-C4' energy: -69.947
flat angles P-C4'-P energy: -38.088
tors. eta vs tors. theta energy: -71.712
Dist. restrs. and SS energy: 16.837 (S_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: 181
Temperature: 0.900000
Total energy: -1351.970785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.970785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.037878 (E_RNA)
where:
Base-Base interactions energy: -957.075
where: short stacking energy: -397.120
Base-Backbone interact. energy: -0.749
local terms energy: -397.214056
where:
bonds (distance) C4'-P energy: -77.648
bonds (distance) P-C4' energy: -72.660
flat angles C4'-P-C4' energy: -74.680
flat angles P-C4'-P energy: -60.659
tors. eta vs tors. theta energy: -111.567
Dist. restrs. and SS energy: 3.067 (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: 181
Temperature: 0.950000
Total energy: -1315.775837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.775837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.230303 (E_RNA)
where:
Base-Base interactions energy: -930.886
where: short stacking energy: -381.110
Base-Backbone interact. energy: -0.006
local terms energy: -390.338739
where:
bonds (distance) C4'-P energy: -76.601
bonds (distance) P-C4' energy: -75.734
flat angles C4'-P-C4' energy: -75.643
flat angles P-C4'-P energy: -57.983
tors. eta vs tors. theta energy: -104.378
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: 3, replica: 10
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1281.125490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.742608 (E_RNA)
where:
Base-Base interactions energy: -921.872
where: short stacking energy: -354.423
Base-Backbone interact. energy: 2.223
local terms energy: -363.093619
where:
bonds (distance) C4'-P energy: -63.845
bonds (distance) P-C4' energy: -64.706
flat angles C4'-P-C4' energy: -84.366
flat angles P-C4'-P energy: -51.461
tors. eta vs tors. theta energy: -98.716
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: 9
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1279.372279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.372279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.556777 (E_RNA)
where:
Base-Base interactions energy: -914.230
where: short stacking energy: -357.460
Base-Backbone interact. energy: 1.037
local terms energy: -370.364082
where:
bonds (distance) C4'-P energy: -80.852
bonds (distance) P-C4' energy: -63.444
flat angles C4'-P-C4' energy: -80.854
flat angles P-C4'-P energy: -53.187
tors. eta vs tors. theta energy: -92.027
Dist. restrs. and SS energy: 4.184 (S_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: 181
Temperature: 1.100000
Total energy: -1237.835057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.835057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.739197 (E_RNA)
where:
Base-Base interactions energy: -901.422
where: short stacking energy: -353.629
Base-Backbone interact. energy: -1.727
local terms energy: -344.590661
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -63.667
flat angles C4'-P-C4' energy: -76.621
flat angles P-C4'-P energy: -50.149
tors. eta vs tors. theta energy: -90.385
Dist. restrs. and SS energy: 9.904 (S_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: 181
Temperature: 1.150000
Total energy: -1145.121553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.121553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.150817 (E_RNA)
where:
Base-Base interactions energy: -852.728
where: short stacking energy: -335.715
Base-Backbone interact. energy: -0.037
local terms energy: -296.385387
where:
bonds (distance) C4'-P energy: -50.708
bonds (distance) P-C4' energy: -58.472
flat angles C4'-P-C4' energy: -66.291
flat angles P-C4'-P energy: -37.557
tors. eta vs tors. theta energy: -83.358
Dist. restrs. and SS energy: 4.029 (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: 181
Temperature: 1.200000
Total energy: -1079.168036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.168036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.833070 (E_RNA)
where:
Base-Base interactions energy: -780.199
where: short stacking energy: -295.516
Base-Backbone interact. energy: 1.611
local terms energy: -306.245276
where:
bonds (distance) C4'-P energy: -64.225
bonds (distance) P-C4' energy: -61.083
flat angles C4'-P-C4' energy: -64.101
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -76.155
Dist. restrs. and SS energy: 5.665 (S_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: 181
Temperature: 1.250000
Total energy: -1052.730657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.730657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.790610 (E_RNA)
where:
Base-Base interactions energy: -759.460
where: short stacking energy: -295.899
Base-Backbone interact. energy: 3.385
local terms energy: -303.715778
where:
bonds (distance) C4'-P energy: -63.254
bonds (distance) P-C4' energy: -64.812
flat angles C4'-P-C4' energy: -65.783
flat angles P-C4'-P energy: -38.873
tors. eta vs tors. theta energy: -70.993
Dist. restrs. and SS energy: 7.060 (S_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: 181
Temperature: 1.300000
Total energy: -927.447457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.447457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.391519 (E_RNA)
where:
Base-Base interactions energy: -651.501
where: short stacking energy: -265.587
Base-Backbone interact. energy: 0.116
local terms energy: -297.007140
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -58.635
flat angles C4'-P-C4' energy: -65.868
flat angles P-C4'-P energy: -38.235
tors. eta vs tors. theta energy: -74.216
Dist. restrs. and SS energy: 20.944 (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: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -967.034326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.034326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.480341 (E_RNA)
where:
Base-Base interactions energy: -707.303
where: short stacking energy: -275.971
Base-Backbone interact. energy: -2.367
local terms energy: -269.810011
where:
bonds (distance) C4'-P energy: -48.449
bonds (distance) P-C4' energy: -65.392
flat angles C4'-P-C4' energy: -50.752
flat angles P-C4'-P energy: -34.052
tors. eta vs tors. theta energy: -71.166
Dist. restrs. and SS energy: 12.446 (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: 182
Temperature: 0.900000
Total energy: -1356.112005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.112005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.763681 (E_RNA)
where:
Base-Base interactions energy: -959.162
where: short stacking energy: -403.559
Base-Backbone interact. energy: -0.766
local terms energy: -399.835365
where:
bonds (distance) C4'-P energy: -79.055
bonds (distance) P-C4' energy: -76.680
flat angles C4'-P-C4' energy: -81.445
flat angles P-C4'-P energy: -53.166
tors. eta vs tors. theta energy: -109.490
Dist. restrs. and SS energy: 3.652 (S_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: 182
Temperature: 0.950000
Total energy: -1330.535439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.535439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.513599 (E_RNA)
where:
Base-Base interactions energy: -954.778
where: short stacking energy: -389.486
Base-Backbone interact. energy: -0.596
local terms energy: -383.139231
where:
bonds (distance) C4'-P energy: -62.304
bonds (distance) P-C4' energy: -76.683
flat angles C4'-P-C4' energy: -86.731
flat angles P-C4'-P energy: -56.092
tors. eta vs tors. theta energy: -101.330
Dist. restrs. and SS energy: 7.978 (S_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: 182
Temperature: 1.000000
Total energy: -1292.912443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.912443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.400145 (E_RNA)
where:
Base-Base interactions energy: -951.446
where: short stacking energy: -368.434
Base-Backbone interact. energy: -1.753
local terms energy: -344.200715
where:
bonds (distance) C4'-P energy: -64.393
bonds (distance) P-C4' energy: -66.185
flat angles C4'-P-C4' energy: -76.178
flat angles P-C4'-P energy: -42.785
tors. eta vs tors. theta energy: -94.661
Dist. restrs. and SS energy: 4.488 (S_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: 182
Temperature: 1.050000
Total energy: -1251.480176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.480176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.535447 (E_RNA)
where:
Base-Base interactions energy: -897.115
where: short stacking energy: -349.774
Base-Backbone interact. energy: -0.868
local terms energy: -355.552283
where:
bonds (distance) C4'-P energy: -55.469
bonds (distance) P-C4' energy: -67.798
flat angles C4'-P-C4' energy: -82.961
flat angles P-C4'-P energy: -56.564
tors. eta vs tors. theta energy: -92.761
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: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1226.388913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.388913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.432100 (E_RNA)
where:
Base-Base interactions energy: -888.503
where: short stacking energy: -345.865
Base-Backbone interact. energy: -4.504
local terms energy: -340.425133
where:
bonds (distance) C4'-P energy: -60.752
bonds (distance) P-C4' energy: -61.932
flat angles C4'-P-C4' energy: -77.299
flat angles P-C4'-P energy: -54.475
tors. eta vs tors. theta energy: -85.967
Dist. restrs. and SS energy: 7.043 (S_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: 182
Temperature: 1.150000
Total energy: -1145.671169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.671169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.027544 (E_RNA)
where:
Base-Base interactions energy: -821.900
where: short stacking energy: -319.916
Base-Backbone interact. energy: -4.119
local terms energy: -324.008823
where:
bonds (distance) C4'-P energy: -49.724
bonds (distance) P-C4' energy: -67.601
flat angles C4'-P-C4' energy: -74.803
flat angles P-C4'-P energy: -42.327
tors. eta vs tors. theta energy: -89.554
Dist. restrs. and SS energy: 4.356 (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: 8
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1129.684114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.684114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.660342 (E_RNA)
where:
Base-Base interactions energy: -816.410
where: short stacking energy: -317.734
Base-Backbone interact. energy: -1.099
local terms energy: -316.151137
where:
bonds (distance) C4'-P energy: -54.025
bonds (distance) P-C4' energy: -62.416
flat angles C4'-P-C4' energy: -68.470
flat angles P-C4'-P energy: -51.668
tors. eta vs tors. theta energy: -79.572
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: 8, replica: 4
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1074.644735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.644735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.866291 (E_RNA)
where:
Base-Base interactions energy: -778.241
where: short stacking energy: -300.620
Base-Backbone interact. energy: 0.375
local terms energy: -302.999489
where:
bonds (distance) C4'-P energy: -51.249
bonds (distance) P-C4' energy: -55.120
flat angles C4'-P-C4' energy: -72.973
flat angles P-C4'-P energy: -41.521
tors. eta vs tors. theta energy: -82.136
Dist. restrs. and SS energy: 6.222 (S_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: 182
Temperature: 1.300000
Total energy: -964.965167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.965167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.867544 (E_RNA)
where:
Base-Base interactions energy: -700.196
where: short stacking energy: -262.440
Base-Backbone interact. energy: 0.241
local terms energy: -279.913140
where:
bonds (distance) C4'-P energy: -56.051
bonds (distance) P-C4' energy: -58.918
flat angles C4'-P-C4' energy: -69.360
flat angles P-C4'-P energy: -29.531
tors. eta vs tors. theta energy: -66.053
Dist. restrs. and SS energy: 14.902 (S_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: 182
Temperature: 1.350000
Total energy: -875.984668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.984668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.581506 (E_RNA)
where:
Base-Base interactions energy: -624.311
where: short stacking energy: -249.244
Base-Backbone interact. energy: -0.753
local terms energy: -281.517926
where:
bonds (distance) C4'-P energy: -57.155
bonds (distance) P-C4' energy: -69.903
flat angles C4'-P-C4' energy: -61.772
flat angles P-C4'-P energy: -42.392
tors. eta vs tors. theta energy: -50.296
Dist. restrs. and SS energy: 30.597 (S_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: 183
Temperature: 0.900000
Total energy: -1365.945529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.945529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.667294 (E_RNA)
where:
Base-Base interactions energy: -972.358
where: short stacking energy: -411.831
Base-Backbone interact. energy: 3.635
local terms energy: -400.944248
where:
bonds (distance) C4'-P energy: -73.288
bonds (distance) P-C4' energy: -65.343
flat angles C4'-P-C4' energy: -87.782
flat angles P-C4'-P energy: -58.245
tors. eta vs tors. theta energy: -116.286
Dist. restrs. and SS energy: 3.722 (S_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: 183
Temperature: 0.950000
Total energy: -1314.512175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.512175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.576207 (E_RNA)
where:
Base-Base interactions energy: -943.519
where: short stacking energy: -372.254
Base-Backbone interact. energy: -1.049
local terms energy: -378.008519
where:
bonds (distance) C4'-P energy: -65.431
bonds (distance) P-C4' energy: -75.407
flat angles C4'-P-C4' energy: -83.561
flat angles P-C4'-P energy: -52.180
tors. eta vs tors. theta energy: -101.429
Dist. restrs. and SS energy: 8.064 (S_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: 183
Temperature: 1.000000
Total energy: -1307.464702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.754542 (E_RNA)
where:
Base-Base interactions energy: -939.887
where: short stacking energy: -371.494
Base-Backbone interact. energy: 0.565
local terms energy: -374.433094
where:
bonds (distance) C4'-P energy: -70.559
bonds (distance) P-C4' energy: -77.660
flat angles C4'-P-C4' energy: -76.855
flat angles P-C4'-P energy: -50.521
tors. eta vs tors. theta energy: -98.838
Dist. restrs. and SS energy: 6.290 (S_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: 183
Temperature: 1.050000
Total energy: -1243.319483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.319483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.399329 (E_RNA)
where:
Base-Base interactions energy: -898.824
where: short stacking energy: -352.706
Base-Backbone interact. energy: 2.463
local terms energy: -350.038181
where:
bonds (distance) C4'-P energy: -56.383
bonds (distance) P-C4' energy: -64.741
flat angles C4'-P-C4' energy: -76.005
flat angles P-C4'-P energy: -53.698
tors. eta vs tors. theta energy: -99.212
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: 5, replica: 6
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1221.086521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.086521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.511850 (E_RNA)
where:
Base-Base interactions energy: -898.267
where: short stacking energy: -337.131
Base-Backbone interact. energy: -1.042
local terms energy: -326.202197
where:
bonds (distance) C4'-P energy: -61.108
bonds (distance) P-C4' energy: -58.788
flat angles C4'-P-C4' energy: -63.640
flat angles P-C4'-P energy: -48.566
tors. eta vs tors. theta energy: -94.100
Dist. restrs. and SS energy: 4.425 (S_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: 183
Temperature: 1.150000
Total energy: -1167.001875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.001875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.398737 (E_RNA)
where:
Base-Base interactions energy: -823.954
where: short stacking energy: -325.835
Base-Backbone interact. energy: -2.501
local terms energy: -344.943184
where:
bonds (distance) C4'-P energy: -55.951
bonds (distance) P-C4' energy: -69.783
flat angles C4'-P-C4' energy: -80.578
flat angles P-C4'-P energy: -48.352
tors. eta vs tors. theta energy: -90.279
Dist. restrs. and SS energy: 4.397 (S_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: 183
Temperature: 1.200000
Total energy: -1122.187835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.187835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.772043 (E_RNA)
where:
Base-Base interactions energy: -803.445
where: short stacking energy: -316.171
Base-Backbone interact. energy: -2.009
local terms energy: -319.318445
where:
bonds (distance) C4'-P energy: -60.146
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -77.948
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -78.912
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: 8, replica: 4
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1067.485762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.189643 (E_RNA)
where:
Base-Base interactions energy: -788.353
where: short stacking energy: -336.218
Base-Backbone interact. energy: -2.967
local terms energy: -289.869816
where:
bonds (distance) C4'-P energy: -50.761
bonds (distance) P-C4' energy: -40.523
flat angles C4'-P-C4' energy: -69.173
flat angles P-C4'-P energy: -44.458
tors. eta vs tors. theta energy: -84.955
Dist. restrs. and SS energy: 13.704 (S_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: 183
Temperature: 1.300000
Total energy: -1028.181703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.181703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.163299 (E_RNA)
where:
Base-Base interactions energy: -741.899
where: short stacking energy: -289.695
Base-Backbone interact. energy: -0.500
local terms energy: -297.763879
where:
bonds (distance) C4'-P energy: -54.416
bonds (distance) P-C4' energy: -54.151
flat angles C4'-P-C4' energy: -61.282
flat angles P-C4'-P energy: -52.968
tors. eta vs tors. theta energy: -74.947
Dist. restrs. and SS energy: 11.982 (S_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: 183
Temperature: 1.350000
Total energy: -910.441603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.441603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.632568 (E_RNA)
where:
Base-Base interactions energy: -648.866
where: short stacking energy: -258.370
Base-Backbone interact. energy: 1.135
local terms energy: -288.901267
where:
bonds (distance) C4'-P energy: -55.048
bonds (distance) P-C4' energy: -64.709
flat angles C4'-P-C4' energy: -64.861
flat angles P-C4'-P energy: -43.284
tors. eta vs tors. theta energy: -61.000
Dist. restrs. and SS energy: 26.191 (S_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: 184
Temperature: 0.900000
Total energy: -1386.125802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.125802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.399341 (E_RNA)
where:
Base-Base interactions energy: -978.846
where: short stacking energy: -416.002
Base-Backbone interact. energy: 0.067
local terms energy: -410.620597
where:
bonds (distance) C4'-P energy: -76.262
bonds (distance) P-C4' energy: -81.110
flat angles C4'-P-C4' energy: -88.444
flat angles P-C4'-P energy: -46.720
tors. eta vs tors. theta energy: -118.084
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: 2, replica: 7
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1305.989962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.989962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.095315 (E_RNA)
where:
Base-Base interactions energy: -934.963
where: short stacking energy: -373.067
Base-Backbone interact. energy: 0.442
local terms energy: -378.573879
where:
bonds (distance) C4'-P energy: -72.374
bonds (distance) P-C4' energy: -69.073
flat angles C4'-P-C4' energy: -75.656
flat angles P-C4'-P energy: -58.046
tors. eta vs tors. theta energy: -103.424
Dist. restrs. and SS energy: 7.105 (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: 10
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1282.325861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.325861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.927895 (E_RNA)
where:
Base-Base interactions energy: -933.446
where: short stacking energy: -367.598
Base-Backbone interact. energy: -0.078
local terms energy: -351.404503
where:
bonds (distance) C4'-P energy: -59.912
bonds (distance) P-C4' energy: -71.173
flat angles C4'-P-C4' energy: -73.249
flat angles P-C4'-P energy: -43.331
tors. eta vs tors. theta energy: -103.740
Dist. restrs. and SS energy: 2.602 (S_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: 184
Temperature: 1.050000
Total energy: -1265.625036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.625036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.290165 (E_RNA)
where:
Base-Base interactions energy: -916.923
where: short stacking energy: -363.423
Base-Backbone interact. energy: -0.612
local terms energy: -353.755288
where:
bonds (distance) C4'-P energy: -66.786
bonds (distance) P-C4' energy: -70.147
flat angles C4'-P-C4' energy: -79.118
flat angles P-C4'-P energy: -43.141
tors. eta vs tors. theta energy: -94.562
Dist. restrs. and SS energy: 5.665 (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: 1
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1189.221490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.221490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.005563 (E_RNA)
where:
Base-Base interactions energy: -845.137
where: short stacking energy: -323.761
Base-Backbone interact. energy: 0.642
local terms energy: -349.510637
where:
bonds (distance) C4'-P energy: -68.563
bonds (distance) P-C4' energy: -62.833
flat angles C4'-P-C4' energy: -75.236
flat angles P-C4'-P energy: -54.284
tors. eta vs tors. theta energy: -88.595
Dist. restrs. and SS energy: 4.784 (S_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: 184
Temperature: 1.150000
Total energy: -1202.709923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.582264 (E_RNA)
where:
Base-Base interactions energy: -874.698
where: short stacking energy: -341.969
Base-Backbone interact. energy: 0.946
local terms energy: -336.829976
where:
bonds (distance) C4'-P energy: -74.090
bonds (distance) P-C4' energy: -64.196
flat angles C4'-P-C4' energy: -83.817
flat angles P-C4'-P energy: -33.771
tors. eta vs tors. theta energy: -80.957
Dist. restrs. and SS energy: 7.872 (S_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: 184
Temperature: 1.200000
Total energy: -1119.337783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.337783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.090598 (E_RNA)
where:
Base-Base interactions energy: -828.713
where: short stacking energy: -327.279
Base-Backbone interact. energy: 1.122
local terms energy: -294.499178
where:
bonds (distance) C4'-P energy: -48.260
bonds (distance) P-C4' energy: -54.579
flat angles C4'-P-C4' energy: -67.237
flat angles P-C4'-P energy: -39.747
tors. eta vs tors. theta energy: -84.676
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: 4
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -1093.333017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.333017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.412447 (E_RNA)
where:
Base-Base interactions energy: -783.776
where: short stacking energy: -293.208
Base-Backbone interact. energy: 1.629
local terms energy: -316.265378
where:
bonds (distance) C4'-P energy: -59.577
bonds (distance) P-C4' energy: -65.027
flat angles C4'-P-C4' energy: -70.296
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -76.934
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: 9, replica: 2
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -1025.633157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.633157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.203930 (E_RNA)
where:
Base-Base interactions energy: -771.693
where: short stacking energy: -291.633
Base-Backbone interact. energy: -1.560
local terms energy: -269.950965
where:
bonds (distance) C4'-P energy: -38.166
bonds (distance) P-C4' energy: -56.493
flat angles C4'-P-C4' energy: -63.971
flat angles P-C4'-P energy: -38.902
tors. eta vs tors. theta energy: -72.419
Dist. restrs. and SS energy: 17.571 (S_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: 184
Temperature: 1.350000
Total energy: -914.869815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.869815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.425465 (E_RNA)
where:
Base-Base interactions energy: -664.186
where: short stacking energy: -267.711
Base-Backbone interact. energy: -0.685
local terms energy: -269.554940
where:
bonds (distance) C4'-P energy: -45.117
bonds (distance) P-C4' energy: -65.902
flat angles C4'-P-C4' energy: -66.464
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -70.364
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: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1353.011824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.011824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.780436 (E_RNA)
where:
Base-Base interactions energy: -964.705
where: short stacking energy: -400.651
Base-Backbone interact. energy: 1.234
local terms energy: -391.309487
where:
bonds (distance) C4'-P energy: -75.292
bonds (distance) P-C4' energy: -69.796
flat angles C4'-P-C4' energy: -83.946
flat angles P-C4'-P energy: -50.667
tors. eta vs tors. theta energy: -111.609
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: 7
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1299.140256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.140256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.122330 (E_RNA)
where:
Base-Base interactions energy: -927.350
where: short stacking energy: -372.161
Base-Backbone interact. energy: -0.257
local terms energy: -378.515690
where:
bonds (distance) C4'-P energy: -68.984
bonds (distance) P-C4' energy: -69.691
flat angles C4'-P-C4' energy: -78.169
flat angles P-C4'-P energy: -59.575
tors. eta vs tors. theta energy: -102.096
Dist. restrs. and SS energy: 6.982 (S_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: 185
Temperature: 1.000000
Total energy: -1306.524595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.524595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.224823 (E_RNA)
where:
Base-Base interactions energy: -920.603
where: short stacking energy: -376.690
Base-Backbone interact. energy: -0.607
local terms energy: -389.014840
where:
bonds (distance) C4'-P energy: -74.921
bonds (distance) P-C4' energy: -80.997
flat angles C4'-P-C4' energy: -83.581
flat angles P-C4'-P energy: -48.258
tors. eta vs tors. theta energy: -101.258
Dist. restrs. and SS energy: 3.700 (S_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: 185
Temperature: 1.050000
Total energy: -1283.786421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.786421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.413611 (E_RNA)
where:
Base-Base interactions energy: -924.669
where: short stacking energy: -348.090
Base-Backbone interact. energy: -3.463
local terms energy: -361.281224
where:
bonds (distance) C4'-P energy: -60.016
bonds (distance) P-C4' energy: -71.997
flat angles C4'-P-C4' energy: -80.307
flat angles P-C4'-P energy: -59.000
tors. eta vs tors. theta energy: -89.962
Dist. restrs. and SS energy: 5.627 (S_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: 185
Temperature: 1.100000
Total energy: -1163.894609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.894609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.962727 (E_RNA)
where:
Base-Base interactions energy: -835.977
where: short stacking energy: -327.550
Base-Backbone interact. energy: -1.603
local terms energy: -336.382731
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -69.487
flat angles P-C4'-P energy: -52.958
tors. eta vs tors. theta energy: -89.507
Dist. restrs. and SS energy: 10.068 (S_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: 185
Temperature: 1.150000
Total energy: -1210.107513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.107513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.171449 (E_RNA)
where:
Base-Base interactions energy: -875.291
where: short stacking energy: -339.046
Base-Backbone interact. energy: 1.604
local terms energy: -349.483748
where:
bonds (distance) C4'-P energy: -71.995
bonds (distance) P-C4' energy: -61.073
flat angles C4'-P-C4' energy: -77.433
flat angles P-C4'-P energy: -49.215
tors. eta vs tors. theta energy: -89.768
Dist. restrs. and SS energy: 13.064 (S_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: 185
Temperature: 1.200000
Total energy: -1124.180926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.180926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.190377 (E_RNA)
where:
Base-Base interactions energy: -805.510
where: short stacking energy: -310.735
Base-Backbone interact. energy: 0.067
local terms energy: -326.747092
where:
bonds (distance) C4'-P energy: -56.500
bonds (distance) P-C4' energy: -76.659
flat angles C4'-P-C4' energy: -72.096
flat angles P-C4'-P energy: -41.006
tors. eta vs tors. theta energy: -80.487
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: 8, replica: 4
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -1089.130515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.130515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.574835 (E_RNA)
where:
Base-Base interactions energy: -787.212
where: short stacking energy: -296.854
Base-Backbone interact. energy: 0.941
local terms energy: -308.303587
where:
bonds (distance) C4'-P energy: -53.303
bonds (distance) P-C4' energy: -57.606
flat angles C4'-P-C4' energy: -66.316
flat angles P-C4'-P energy: -50.453
tors. eta vs tors. theta energy: -80.625
Dist. restrs. and SS energy: 5.444 (S_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: 185
Temperature: 1.300000
Total energy: -1010.844619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.751256 (E_RNA)
where:
Base-Base interactions energy: -706.735
where: short stacking energy: -283.787
Base-Backbone interact. energy: -2.257
local terms energy: -311.759177
where:
bonds (distance) C4'-P energy: -56.755
bonds (distance) P-C4' energy: -65.777
flat angles C4'-P-C4' energy: -69.295
flat angles P-C4'-P energy: -40.647
tors. eta vs tors. theta energy: -79.285
Dist. restrs. and SS energy: 9.907 (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: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -908.174307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.174307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.128024 (E_RNA)
where:
Base-Base interactions energy: -653.312
where: short stacking energy: -254.106
Base-Backbone interact. energy: 4.686
local terms energy: -274.501423
where:
bonds (distance) C4'-P energy: -46.760
bonds (distance) P-C4' energy: -62.308
flat angles C4'-P-C4' energy: -65.447
flat angles P-C4'-P energy: -30.163
tors. eta vs tors. theta energy: -69.823
Dist. restrs. and SS energy: 14.954 (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: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1352.405840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.405840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.320113 (E_RNA)
where:
Base-Base interactions energy: -955.244
where: short stacking energy: -391.815
Base-Backbone interact. energy: -1.045
local terms energy: -399.031167
where:
bonds (distance) C4'-P energy: -66.967
bonds (distance) P-C4' energy: -77.377
flat angles C4'-P-C4' energy: -76.943
flat angles P-C4'-P energy: -58.861
tors. eta vs tors. theta energy: -118.884
Dist. restrs. and SS energy: 2.914 (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: 7
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1318.276047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.276047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.243310 (E_RNA)
where:
Base-Base interactions energy: -956.653
where: short stacking energy: -397.035
Base-Backbone interact. energy: 3.664
local terms energy: -371.254219
where:
bonds (distance) C4'-P energy: -69.080
bonds (distance) P-C4' energy: -66.503
flat angles C4'-P-C4' energy: -80.177
flat angles P-C4'-P energy: -50.335
tors. eta vs tors. theta energy: -105.159
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: 3, replica: 10
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1270.514282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.514282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.763672 (E_RNA)
where:
Base-Base interactions energy: -915.298
where: short stacking energy: -358.436
Base-Backbone interact. energy: 0.311
local terms energy: -357.777227
where:
bonds (distance) C4'-P energy: -53.680
bonds (distance) P-C4' energy: -72.634
flat angles C4'-P-C4' energy: -83.998
flat angles P-C4'-P energy: -54.263
tors. eta vs tors. theta energy: -93.203
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: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1290.613489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.613489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.130993 (E_RNA)
where:
Base-Base interactions energy: -949.051
where: short stacking energy: -370.493
Base-Backbone interact. energy: -0.560
local terms energy: -345.520501
where:
bonds (distance) C4'-P energy: -64.452
bonds (distance) P-C4' energy: -66.928
flat angles C4'-P-C4' energy: -87.128
flat angles P-C4'-P energy: -38.044
tors. eta vs tors. theta energy: -88.968
Dist. restrs. and SS energy: 4.518 (S_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: 186
Temperature: 1.100000
Total energy: -1237.320197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.320197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.736167 (E_RNA)
where:
Base-Base interactions energy: -901.947
where: short stacking energy: -353.744
Base-Backbone interact. energy: -2.189
local terms energy: -341.599481
where:
bonds (distance) C4'-P energy: -65.254
bonds (distance) P-C4' energy: -63.926
flat angles C4'-P-C4' energy: -72.544
flat angles P-C4'-P energy: -49.424
tors. eta vs tors. theta energy: -90.451
Dist. restrs. and SS energy: 8.416 (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: 1
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1152.079277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.079277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.838512 (E_RNA)
where:
Base-Base interactions energy: -836.463
where: short stacking energy: -327.859
Base-Backbone interact. energy: 0.451
local terms energy: -322.826435
where:
bonds (distance) C4'-P energy: -62.985
bonds (distance) P-C4' energy: -61.801
flat angles C4'-P-C4' energy: -79.169
flat angles P-C4'-P energy: -28.267
tors. eta vs tors. theta energy: -90.605
Dist. restrs. and SS energy: 6.759 (S_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: 186
Temperature: 1.200000
Total energy: -1138.477785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.477785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.393338 (E_RNA)
where:
Base-Base interactions energy: -823.599
where: short stacking energy: -305.281
Base-Backbone interact. energy: 1.818
local terms energy: -319.611886
where:
bonds (distance) C4'-P energy: -65.346
bonds (distance) P-C4' energy: -62.856
flat angles C4'-P-C4' energy: -67.895
flat angles P-C4'-P energy: -42.148
tors. eta vs tors. theta energy: -81.367
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: 8, replica: 4
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -1057.263174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.263174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.419543 (E_RNA)
where:
Base-Base interactions energy: -766.426
where: short stacking energy: -285.157
Base-Backbone interact. energy: -2.034
local terms energy: -296.959881
where:
bonds (distance) C4'-P energy: -57.677
bonds (distance) P-C4' energy: -68.929
flat angles C4'-P-C4' energy: -54.000
flat angles P-C4'-P energy: -40.975
tors. eta vs tors. theta energy: -75.379
Dist. restrs. and SS energy: 8.156 (S_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: 186
Temperature: 1.300000
Total energy: -1008.785707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.785707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.593679 (E_RNA)
where:
Base-Base interactions energy: -729.162
where: short stacking energy: -287.626
Base-Backbone interact. energy: 1.123
local terms energy: -296.553958
where:
bonds (distance) C4'-P energy: -48.638
bonds (distance) P-C4' energy: -67.484
flat angles C4'-P-C4' energy: -61.434
flat angles P-C4'-P energy: -43.865
tors. eta vs tors. theta energy: -75.133
Dist. restrs. and SS energy: 15.808 (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: 186
Temperature: 1.350000
Total energy: -914.857283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.857283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.565286 (E_RNA)
where:
Base-Base interactions energy: -666.276
where: short stacking energy: -253.304
Base-Backbone interact. energy: 1.391
local terms energy: -268.680141
where:
bonds (distance) C4'-P energy: -51.165
bonds (distance) P-C4' energy: -56.175
flat angles C4'-P-C4' energy: -64.326
flat angles P-C4'-P energy: -36.506
tors. eta vs tors. theta energy: -60.509
Dist. restrs. and SS energy: 18.708 (S_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: 187
Temperature: 0.900000
Total energy: -1352.162889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.162889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.697238 (E_RNA)
where:
Base-Base interactions energy: -967.314
where: short stacking energy: -396.345
Base-Backbone interact. energy: -2.082
local terms energy: -386.301091
where:
bonds (distance) C4'-P energy: -62.406
bonds (distance) P-C4' energy: -74.884
flat angles C4'-P-C4' energy: -82.343
flat angles P-C4'-P energy: -58.751
tors. eta vs tors. theta energy: -107.918
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: 2, replica: 10
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1290.246261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.246261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.574789 (E_RNA)
where:
Base-Base interactions energy: -927.031
where: short stacking energy: -367.455
Base-Backbone interact. energy: -1.485
local terms energy: -365.059115
where:
bonds (distance) C4'-P energy: -71.468
bonds (distance) P-C4' energy: -75.362
flat angles C4'-P-C4' energy: -68.987
flat angles P-C4'-P energy: -54.035
tors. eta vs tors. theta energy: -95.207
Dist. restrs. and SS energy: 3.329 (S_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: 187
Temperature: 1.000000
Total energy: -1267.849369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.849369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.725165 (E_RNA)
where:
Base-Base interactions energy: -909.930
where: short stacking energy: -360.546
Base-Backbone interact. energy: -1.065
local terms energy: -366.730464
where:
bonds (distance) C4'-P energy: -73.937
bonds (distance) P-C4' energy: -64.846
flat angles C4'-P-C4' energy: -76.081
flat angles P-C4'-P energy: -53.440
tors. eta vs tors. theta energy: -98.427
Dist. restrs. and SS energy: 9.876 (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: 6
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1250.381442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.381442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.984847 (E_RNA)
where:
Base-Base interactions energy: -903.094
where: short stacking energy: -343.157
Base-Backbone interact. energy: -2.130
local terms energy: -350.760762
where:
bonds (distance) C4'-P energy: -57.555
bonds (distance) P-C4' energy: -68.036
flat angles C4'-P-C4' energy: -74.559
flat angles P-C4'-P energy: -54.818
tors. eta vs tors. theta energy: -95.793
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: 5, replica: 9
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1255.243474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.243474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.728754 (E_RNA)
where:
Base-Base interactions energy: -916.925
where: short stacking energy: -348.017
Base-Backbone interact. energy: 1.969
local terms energy: -343.772549
where:
bonds (distance) C4'-P energy: -60.002
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -75.638
flat angles P-C4'-P energy: -55.562
tors. eta vs tors. theta energy: -92.123
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: 6, replica: 8
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1164.891088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.891088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.544915 (E_RNA)
where:
Base-Base interactions energy: -821.315
where: short stacking energy: -326.264
Base-Backbone interact. energy: -0.554
local terms energy: -347.676141
where:
bonds (distance) C4'-P energy: -64.223
bonds (distance) P-C4' energy: -71.418
flat angles C4'-P-C4' energy: -75.407
flat angles P-C4'-P energy: -43.381
tors. eta vs tors. theta energy: -93.247
Dist. restrs. and SS energy: 4.654 (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: 1
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1099.910622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.910622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.151247 (E_RNA)
where:
Base-Base interactions energy: -796.026
where: short stacking energy: -297.978
Base-Backbone interact. energy: 0.420
local terms energy: -309.544452
where:
bonds (distance) C4'-P energy: -48.761
bonds (distance) P-C4' energy: -60.522
flat angles C4'-P-C4' energy: -74.725
flat angles P-C4'-P energy: -42.639
tors. eta vs tors. theta energy: -82.898
Dist. restrs. and SS energy: 5.241 (S_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: 187
Temperature: 1.250000
Total energy: -1060.265308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.265308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.378423 (E_RNA)
where:
Base-Base interactions energy: -749.608
where: short stacking energy: -300.384
Base-Backbone interact. energy: -0.717
local terms energy: -320.053442
where:
bonds (distance) C4'-P energy: -62.829
bonds (distance) P-C4' energy: -65.332
flat angles C4'-P-C4' energy: -71.718
flat angles P-C4'-P energy: -50.086
tors. eta vs tors. theta energy: -70.089
Dist. restrs. and SS energy: 10.113 (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: 187
Temperature: 1.300000
Total energy: -1010.372485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.372485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.999504 (E_RNA)
where:
Base-Base interactions energy: -723.030
where: short stacking energy: -273.706
Base-Backbone interact. energy: -0.286
local terms energy: -296.683555
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -62.492
flat angles C4'-P-C4' energy: -66.773
flat angles P-C4'-P energy: -37.719
tors. eta vs tors. theta energy: -72.717
Dist. restrs. and SS energy: 9.627 (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: 187
Temperature: 1.350000
Total energy: -909.110697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.110697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.169271 (E_RNA)
where:
Base-Base interactions energy: -653.458
where: short stacking energy: -250.501
Base-Backbone interact. energy: 5.137
local terms energy: -276.848276
where:
bonds (distance) C4'-P energy: -55.791
bonds (distance) P-C4' energy: -59.233
flat angles C4'-P-C4' energy: -64.041
flat angles P-C4'-P energy: -29.685
tors. eta vs tors. theta energy: -68.098
Dist. restrs. and SS energy: 16.059 (S_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: 188
Temperature: 0.900000
Total energy: -1346.203626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.203626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.985365 (E_RNA)
where:
Base-Base interactions energy: -960.482
where: short stacking energy: -379.124
Base-Backbone interact. energy: 0.130
local terms energy: -388.634137
where:
bonds (distance) C4'-P energy: -72.321
bonds (distance) P-C4' energy: -73.035
flat angles C4'-P-C4' energy: -78.075
flat angles P-C4'-P energy: -53.546
tors. eta vs tors. theta energy: -111.658
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: 10
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1289.806822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.806822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.050090 (E_RNA)
where:
Base-Base interactions energy: -920.795
where: short stacking energy: -360.381
Base-Backbone interact. energy: -1.612
local terms energy: -370.643230
where:
bonds (distance) C4'-P energy: -65.538
bonds (distance) P-C4' energy: -75.206
flat angles C4'-P-C4' energy: -76.103
flat angles P-C4'-P energy: -53.070
tors. eta vs tors. theta energy: -100.727
Dist. restrs. and SS energy: 3.243 (S_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: 188
Temperature: 1.000000
Total energy: -1278.588984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.588984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.580696 (E_RNA)
where:
Base-Base interactions energy: -926.049
where: short stacking energy: -356.218
Base-Backbone interact. energy: -0.712
local terms energy: -360.819709
where:
bonds (distance) C4'-P energy: -64.478
bonds (distance) P-C4' energy: -71.083
flat angles C4'-P-C4' energy: -76.939
flat angles P-C4'-P energy: -46.901
tors. eta vs tors. theta energy: -101.418
Dist. restrs. and SS energy: 8.992 (S_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: 188
Temperature: 1.050000
Total energy: -1252.715095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.715095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.128878 (E_RNA)
where:
Base-Base interactions energy: -899.110
where: short stacking energy: -355.400
Base-Backbone interact. energy: -1.882
local terms energy: -362.136233
where:
bonds (distance) C4'-P energy: -72.023
bonds (distance) P-C4' energy: -77.726
flat angles C4'-P-C4' energy: -77.540
flat angles P-C4'-P energy: -46.188
tors. eta vs tors. theta energy: -88.659
Dist. restrs. and SS energy: 10.414 (S_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: -1226.737562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.737562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.876395 (E_RNA)
where:
Base-Base interactions energy: -877.642
where: short stacking energy: -341.795
Base-Backbone interact. energy: -1.649
local terms energy: -352.585304
where:
bonds (distance) C4'-P energy: -70.433
bonds (distance) P-C4' energy: -65.687
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -56.716
tors. eta vs tors. theta energy: -91.561
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: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -1172.222187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.222187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.548665 (E_RNA)
where:
Base-Base interactions energy: -837.282
where: short stacking energy: -331.840
Base-Backbone interact. energy: 9.605
local terms energy: -348.870958
where:
bonds (distance) C4'-P energy: -60.745
bonds (distance) P-C4' energy: -63.169
flat angles C4'-P-C4' energy: -79.781
flat angles P-C4'-P energy: -48.096
tors. eta vs tors. theta energy: -97.081
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: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -1117.890664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.890664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.345698 (E_RNA)
where:
Base-Base interactions energy: -812.934
where: short stacking energy: -327.822
Base-Backbone interact. energy: 4.258
local terms energy: -316.669451
where:
bonds (distance) C4'-P energy: -64.084
bonds (distance) P-C4' energy: -63.769
flat angles C4'-P-C4' energy: -67.061
flat angles P-C4'-P energy: -42.499
tors. eta vs tors. theta energy: -79.256
Dist. restrs. and SS energy: 7.455 (S_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: 188
Temperature: 1.250000
Total energy: -1054.087776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.087776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.863033 (E_RNA)
where:
Base-Base interactions energy: -749.978
where: short stacking energy: -293.791
Base-Backbone interact. energy: -0.627
local terms energy: -312.258286
where:
bonds (distance) C4'-P energy: -61.651
bonds (distance) P-C4' energy: -65.169
flat angles C4'-P-C4' energy: -75.983
flat angles P-C4'-P energy: -35.403
tors. eta vs tors. theta energy: -74.051
Dist. restrs. and SS energy: 8.775 (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: 188
Temperature: 1.300000
Total energy: -1017.714704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.714704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.959440 (E_RNA)
where:
Base-Base interactions energy: -732.816
where: short stacking energy: -271.842
Base-Backbone interact. energy: -1.909
local terms energy: -300.234189
where:
bonds (distance) C4'-P energy: -73.132
bonds (distance) P-C4' energy: -54.956
flat angles C4'-P-C4' energy: -72.998
flat angles P-C4'-P energy: -29.818
tors. eta vs tors. theta energy: -69.331
Dist. restrs. and SS energy: 17.245 (S_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: 188
Temperature: 1.350000
Total energy: -915.146133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.146133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.419052 (E_RNA)
where:
Base-Base interactions energy: -647.294
where: short stacking energy: -242.730
Base-Backbone interact. energy: 2.840
local terms energy: -288.964924
where:
bonds (distance) C4'-P energy: -53.425
bonds (distance) P-C4' energy: -54.110
flat angles C4'-P-C4' energy: -73.496
flat angles P-C4'-P energy: -37.196
tors. eta vs tors. theta energy: -70.737
Dist. restrs. and SS energy: 18.273 (S_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: 189
Temperature: 0.900000
Total energy: -1358.927360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.927360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.760515 (E_RNA)
where:
Base-Base interactions energy: -972.229
where: short stacking energy: -398.008
Base-Backbone interact. energy: -0.536
local terms energy: -389.995046
where:
bonds (distance) C4'-P energy: -73.806
bonds (distance) P-C4' energy: -68.915
flat angles C4'-P-C4' energy: -80.845
flat angles P-C4'-P energy: -57.056
tors. eta vs tors. theta energy: -109.372
Dist. restrs. and SS energy: 3.833 (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: 189
Temperature: 0.950000
Total energy: -1310.894279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.894279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.624422 (E_RNA)
where:
Base-Base interactions energy: -952.938
where: short stacking energy: -392.705
Base-Backbone interact. energy: -0.748
local terms energy: -362.938698
where:
bonds (distance) C4'-P energy: -56.272
bonds (distance) P-C4' energy: -68.628
flat angles C4'-P-C4' energy: -75.680
flat angles P-C4'-P energy: -55.483
tors. eta vs tors. theta energy: -106.876
Dist. restrs. and SS energy: 5.730 (S_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: 189
Temperature: 1.000000
Total energy: -1282.549265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.549265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.942234 (E_RNA)
where:
Base-Base interactions energy: -902.324
where: short stacking energy: -377.507
Base-Backbone interact. energy: -0.947
local terms energy: -384.671637
where:
bonds (distance) C4'-P energy: -73.074
bonds (distance) P-C4' energy: -69.013
flat angles C4'-P-C4' energy: -85.627
flat angles P-C4'-P energy: -52.038
tors. eta vs tors. theta energy: -104.919
Dist. restrs. and SS energy: 5.393 (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: 9
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1287.308276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.308276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.117454 (E_RNA)
where:
Base-Base interactions energy: -933.868
where: short stacking energy: -362.690
Base-Backbone interact. energy: -2.607
local terms energy: -357.642511
where:
bonds (distance) C4'-P energy: -66.289
bonds (distance) P-C4' energy: -68.807
flat angles C4'-P-C4' energy: -77.104
flat angles P-C4'-P energy: -52.923
tors. eta vs tors. theta energy: -92.519
Dist. restrs. and SS energy: 6.809 (S_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: 189
Temperature: 1.100000
Total energy: -1245.481671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.481671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.788549 (E_RNA)
where:
Base-Base interactions energy: -904.161
where: short stacking energy: -348.164
Base-Backbone interact. energy: 1.633
local terms energy: -347.260561
where:
bonds (distance) C4'-P energy: -65.486
bonds (distance) P-C4' energy: -63.589
flat angles C4'-P-C4' energy: -74.842
flat angles P-C4'-P energy: -55.872
tors. eta vs tors. theta energy: -87.472
Dist. restrs. and SS energy: 4.307 (S_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: 189
Temperature: 1.150000
Total energy: -1197.982282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.982282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.153238 (E_RNA)
where:
Base-Base interactions energy: -859.763
where: short stacking energy: -370.249
Base-Backbone interact. energy: 1.009
local terms energy: -343.399263
where:
bonds (distance) C4'-P energy: -50.855
bonds (distance) P-C4' energy: -73.284
flat angles C4'-P-C4' energy: -78.977
flat angles P-C4'-P energy: -44.391
tors. eta vs tors. theta energy: -95.892
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: 7, replica: 1
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1115.131419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.131419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.866085 (E_RNA)
where:
Base-Base interactions energy: -806.554
where: short stacking energy: -320.038
Base-Backbone interact. energy: -1.572
local terms energy: -310.739248
where:
bonds (distance) C4'-P energy: -55.204
bonds (distance) P-C4' energy: -58.282
flat angles C4'-P-C4' energy: -67.860
flat angles P-C4'-P energy: -46.053
tors. eta vs tors. theta energy: -83.340
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: 189
Temperature: 1.250000
Total energy: -1057.830820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.171774 (E_RNA)
where:
Base-Base interactions energy: -780.237
where: short stacking energy: -298.200
Base-Backbone interact. energy: 4.774
local terms energy: -289.708706
where:
bonds (distance) C4'-P energy: -60.012
bonds (distance) P-C4' energy: -46.877
flat angles C4'-P-C4' energy: -68.844
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -72.418
Dist. restrs. and SS energy: 7.341 (S_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: 189
Temperature: 1.300000
Total energy: -1002.472358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.472358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.578735 (E_RNA)
where:
Base-Base interactions energy: -733.216
where: short stacking energy: -271.877
Base-Backbone interact. energy: -2.378
local terms energy: -272.984271
where:
bonds (distance) C4'-P energy: -45.929
bonds (distance) P-C4' energy: -47.884
flat angles C4'-P-C4' energy: -74.843
flat angles P-C4'-P energy: -30.009
tors. eta vs tors. theta energy: -74.319
Dist. restrs. and SS energy: 6.106 (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: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -868.464094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.464094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.716678 (E_RNA)
where:
Base-Base interactions energy: -610.334
where: short stacking energy: -242.483
Base-Backbone interact. energy: -1.584
local terms energy: -278.798854
where:
bonds (distance) C4'-P energy: -53.431
bonds (distance) P-C4' energy: -55.415
flat angles C4'-P-C4' energy: -68.337
flat angles P-C4'-P energy: -34.933
tors. eta vs tors. theta energy: -66.683
Dist. restrs. and SS energy: 22.253 (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: 5
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1359.458128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.458128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.146763 (E_RNA)
where:
Base-Base interactions energy: -960.342
where: short stacking energy: -382.958
Base-Backbone interact. energy: -2.851
local terms energy: -398.954477
where:
bonds (distance) C4'-P energy: -74.633
bonds (distance) P-C4' energy: -69.198
flat angles C4'-P-C4' energy: -84.584
flat angles P-C4'-P energy: -57.716
tors. eta vs tors. theta energy: -112.825
Dist. restrs. and SS energy: 2.689 (S_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: 190
Temperature: 0.950000
Total energy: -1320.945844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.945844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.739740 (E_RNA)
where:
Base-Base interactions energy: -950.679
where: short stacking energy: -387.290
Base-Backbone interact. energy: -0.167
local terms energy: -375.893839
where:
bonds (distance) C4'-P energy: -65.741
bonds (distance) P-C4' energy: -72.974
flat angles C4'-P-C4' energy: -73.387
flat angles P-C4'-P energy: -53.478
tors. eta vs tors. theta energy: -110.314
Dist. restrs. and SS energy: 5.794 (S_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: 190
Temperature: 1.000000
Total energy: -1284.200610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.200610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.936779 (E_RNA)
where:
Base-Base interactions energy: -918.729
where: short stacking energy: -354.320
Base-Backbone interact. energy: -1.716
local terms energy: -367.491696
where:
bonds (distance) C4'-P energy: -66.646
bonds (distance) P-C4' energy: -71.360
flat angles C4'-P-C4' energy: -79.941
flat angles P-C4'-P energy: -52.731
tors. eta vs tors. theta energy: -96.814
Dist. restrs. and SS energy: 3.736 (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: 10
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1245.543414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.543414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.528667 (E_RNA)
where:
Base-Base interactions energy: -897.861
where: short stacking energy: -361.116
Base-Backbone interact. energy: 1.401
local terms energy: -353.067993
where:
bonds (distance) C4'-P energy: -49.327
bonds (distance) P-C4' energy: -71.043
flat angles C4'-P-C4' energy: -81.284
flat angles P-C4'-P energy: -49.083
tors. eta vs tors. theta energy: -102.331
Dist. restrs. and SS energy: 3.985 (S_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: 190
Temperature: 1.100000
Total energy: -1241.019123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.019123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.247737 (E_RNA)
where:
Base-Base interactions energy: -910.340
where: short stacking energy: -345.862
Base-Backbone interact. energy: -1.935
local terms energy: -333.973320
where:
bonds (distance) C4'-P energy: -66.627
bonds (distance) P-C4' energy: -64.508
flat angles C4'-P-C4' energy: -65.311
flat angles P-C4'-P energy: -53.780
tors. eta vs tors. theta energy: -83.747
Dist. restrs. and SS energy: 5.229 (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: 190
Temperature: 1.150000
Total energy: -1171.461869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.461869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.990500 (E_RNA)
where:
Base-Base interactions energy: -832.123
where: short stacking energy: -334.353
Base-Backbone interact. energy: 0.230
local terms energy: -343.097402
where:
bonds (distance) C4'-P energy: -64.488
bonds (distance) P-C4' energy: -70.430
flat angles C4'-P-C4' energy: -73.345
flat angles P-C4'-P energy: -38.120
tors. eta vs tors. theta energy: -96.715
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: 7, replica: 4
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -1073.222207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.244611 (E_RNA)
where:
Base-Base interactions energy: -774.418
where: short stacking energy: -292.164
Base-Backbone interact. energy: 1.254
local terms energy: -308.080557
where:
bonds (distance) C4'-P energy: -65.603
bonds (distance) P-C4' energy: -66.844
flat angles C4'-P-C4' energy: -58.743
flat angles P-C4'-P energy: -36.183
tors. eta vs tors. theta energy: -80.708
Dist. restrs. and SS energy: 8.022 (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: 1
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -1068.656683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.656683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.892497 (E_RNA)
where:
Base-Base interactions energy: -767.923
where: short stacking energy: -325.584
Base-Backbone interact. energy: -0.883
local terms energy: -308.087009
where:
bonds (distance) C4'-P energy: -55.330
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -57.219
flat angles P-C4'-P energy: -41.173
tors. eta vs tors. theta energy: -91.754
Dist. restrs. and SS energy: 8.236 (S_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: 190
Temperature: 1.300000
Total energy: -1013.884797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.884797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.655529 (E_RNA)
where:
Base-Base interactions energy: -739.265
where: short stacking energy: -291.297
Base-Backbone interact. energy: 1.304
local terms energy: -285.694807
where:
bonds (distance) C4'-P energy: -57.054
bonds (distance) P-C4' energy: -57.148
flat angles C4'-P-C4' energy: -68.999
flat angles P-C4'-P energy: -30.460
tors. eta vs tors. theta energy: -72.034
Dist. restrs. and SS energy: 9.771 (S_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: 190
Temperature: 1.350000
Total energy: -850.694715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.694715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.293854 (E_RNA)
where:
Base-Base interactions energy: -617.065
where: short stacking energy: -252.059
Base-Backbone interact. energy: 4.823
local terms energy: -268.052216
where:
bonds (distance) C4'-P energy: -56.788
bonds (distance) P-C4' energy: -55.488
flat angles C4'-P-C4' energy: -64.571
flat angles P-C4'-P energy: -39.888
tors. eta vs tors. theta energy: -51.317
Dist. restrs. and SS energy: 29.599 (S_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: 191
Temperature: 0.900000
Total energy: -1365.036068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.036068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.445392 (E_RNA)
where:
Base-Base interactions energy: -969.789
where: short stacking energy: -398.875
Base-Backbone interact. energy: 1.532
local terms energy: -400.188314
where:
bonds (distance) C4'-P energy: -76.227
bonds (distance) P-C4' energy: -70.631
flat angles C4'-P-C4' energy: -77.567
flat angles P-C4'-P energy: -56.867
tors. eta vs tors. theta energy: -118.897
Dist. restrs. and SS energy: 3.409 (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: 9
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1326.839706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.839706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.555141 (E_RNA)
where:
Base-Base interactions energy: -950.003
where: short stacking energy: -368.653
Base-Backbone interact. energy: -2.589
local terms energy: -377.962654
where:
bonds (distance) C4'-P energy: -75.155
bonds (distance) P-C4' energy: -70.514
flat angles C4'-P-C4' energy: -76.589
flat angles P-C4'-P energy: -53.951
tors. eta vs tors. theta energy: -101.754
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: 3, replica: 7
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1333.663282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.663282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.676080 (E_RNA)
where:
Base-Base interactions energy: -948.378
where: short stacking energy: -402.061
Base-Backbone interact. energy: 1.000
local terms energy: -392.297696
where:
bonds (distance) C4'-P energy: -68.524
bonds (distance) P-C4' energy: -76.741
flat angles C4'-P-C4' energy: -84.165
flat angles P-C4'-P energy: -52.051
tors. eta vs tors. theta energy: -110.816
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: 4, replica: 6
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1255.794028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.794028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.074462 (E_RNA)
where:
Base-Base interactions energy: -909.478
where: short stacking energy: -346.271
Base-Backbone interact. energy: -0.299
local terms energy: -354.297304
where:
bonds (distance) C4'-P energy: -74.108
bonds (distance) P-C4' energy: -64.580
flat angles C4'-P-C4' energy: -72.721
flat angles P-C4'-P energy: -57.799
tors. eta vs tors. theta energy: -85.090
Dist. restrs. and SS energy: 8.280 (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: 10
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1222.373285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.373285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.676174 (E_RNA)
where:
Base-Base interactions energy: -872.671
where: short stacking energy: -352.940
Base-Backbone interact. energy: 6.350
local terms energy: -360.355619
where:
bonds (distance) C4'-P energy: -66.157
bonds (distance) P-C4' energy: -65.668
flat angles C4'-P-C4' energy: -77.064
flat angles P-C4'-P energy: -55.805
tors. eta vs tors. theta energy: -95.661
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: 6, replica: 8
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1178.700594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.700594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.394953 (E_RNA)
where:
Base-Base interactions energy: -850.102
where: short stacking energy: -340.755
Base-Backbone interact. energy: -2.050
local terms energy: -328.242465
where:
bonds (distance) C4'-P energy: -49.215
bonds (distance) P-C4' energy: -56.594
flat angles C4'-P-C4' energy: -79.010
flat angles P-C4'-P energy: -47.267
tors. eta vs tors. theta energy: -96.157
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: 7, replica: 4
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1066.409003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.409003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.482150 (E_RNA)
where:
Base-Base interactions energy: -747.954
where: short stacking energy: -286.661
Base-Backbone interact. energy: 1.096
local terms energy: -331.624720
where:
bonds (distance) C4'-P energy: -64.442
bonds (distance) P-C4' energy: -69.513
flat angles C4'-P-C4' energy: -78.445
flat angles P-C4'-P energy: -42.560
tors. eta vs tors. theta energy: -76.665
Dist. restrs. and SS energy: 12.073 (S_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: 191
Temperature: 1.250000
Total energy: -1068.938354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.938354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.606525 (E_RNA)
where:
Base-Base interactions energy: -777.216
where: short stacking energy: -298.343
Base-Backbone interact. energy: -0.643
local terms energy: -300.747530
where:
bonds (distance) C4'-P energy: -54.547
bonds (distance) P-C4' energy: -55.442
flat angles C4'-P-C4' energy: -68.605
flat angles P-C4'-P energy: -40.217
tors. eta vs tors. theta energy: -81.936
Dist. restrs. and SS energy: 9.668 (S_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: 191
Temperature: 1.300000
Total energy: -1011.445953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.445953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.753932 (E_RNA)
where:
Base-Base interactions energy: -735.761
where: short stacking energy: -288.287
Base-Backbone interact. energy: 1.652
local terms energy: -286.644763
where:
bonds (distance) C4'-P energy: -52.724
bonds (distance) P-C4' energy: -58.801
flat angles C4'-P-C4' energy: -67.391
flat angles P-C4'-P energy: -41.180
tors. eta vs tors. theta energy: -66.549
Dist. restrs. and SS energy: 9.308 (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: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -826.320966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.320966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.255385 (E_RNA)
where:
Base-Base interactions energy: -594.085
where: short stacking energy: -225.707
Base-Backbone interact. energy: 2.240
local terms energy: -256.409859
where:
bonds (distance) C4'-P energy: -54.437
bonds (distance) P-C4' energy: -58.724
flat angles C4'-P-C4' energy: -64.187
flat angles P-C4'-P energy: -35.505
tors. eta vs tors. theta energy: -43.557
Dist. restrs. and SS energy: 21.934 (S_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: 192
Temperature: 0.900000
Total energy: -1370.578857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.578857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.732750 (E_RNA)
where:
Base-Base interactions energy: -1006.810
where: short stacking energy: -404.580
Base-Backbone interact. energy: -0.471
local terms energy: -365.451576
where:
bonds (distance) C4'-P energy: -63.273
bonds (distance) P-C4' energy: -64.121
flat angles C4'-P-C4' energy: -76.268
flat angles P-C4'-P energy: -51.843
tors. eta vs tors. theta energy: -109.945
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: 9
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1306.971587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.971587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.506548 (E_RNA)
where:
Base-Base interactions energy: -942.081
where: short stacking energy: -368.529
Base-Backbone interact. energy: -3.686
local terms energy: -366.739709
where:
bonds (distance) C4'-P energy: -62.330
bonds (distance) P-C4' energy: -76.375
flat angles C4'-P-C4' energy: -84.075
flat angles P-C4'-P energy: -44.225
tors. eta vs tors. theta energy: -99.734
Dist. restrs. and SS energy: 5.535 (S_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: 192
Temperature: 1.000000
Total energy: -1330.384908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.384908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.183046 (E_RNA)
where:
Base-Base interactions energy: -955.718
where: short stacking energy: -390.900
Base-Backbone interact. energy: -2.045
local terms energy: -377.420524
where:
bonds (distance) C4'-P energy: -68.291
bonds (distance) P-C4' energy: -73.848
flat angles C4'-P-C4' energy: -82.265
flat angles P-C4'-P energy: -46.655
tors. eta vs tors. theta energy: -106.361
Dist. restrs. and SS energy: 4.798 (S_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: 192
Temperature: 1.050000
Total energy: -1248.738530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.738530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.996316 (E_RNA)
where:
Base-Base interactions energy: -917.123
where: short stacking energy: -355.436
Base-Backbone interact. energy: -1.579
local terms energy: -337.294238
where:
bonds (distance) C4'-P energy: -57.010
bonds (distance) P-C4' energy: -67.588
flat angles C4'-P-C4' energy: -71.117
flat angles P-C4'-P energy: -44.558
tors. eta vs tors. theta energy: -97.020
Dist. restrs. and SS energy: 7.258 (S_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: -1207.397022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.397022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.583811 (E_RNA)
where:
Base-Base interactions energy: -864.632
where: short stacking energy: -346.162
Base-Backbone interact. energy: 0.681
local terms energy: -346.631938
where:
bonds (distance) C4'-P energy: -54.621
bonds (distance) P-C4' energy: -72.756
flat angles C4'-P-C4' energy: -86.962
flat angles P-C4'-P energy: -39.209
tors. eta vs tors. theta energy: -93.084
Dist. restrs. and SS energy: 3.187 (S_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: 192
Temperature: 1.150000
Total energy: -1194.711652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.711652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.554806 (E_RNA)
where:
Base-Base interactions energy: -856.763
where: short stacking energy: -336.314
Base-Backbone interact. energy: -0.564
local terms energy: -338.228083
where:
bonds (distance) C4'-P energy: -64.452
bonds (distance) P-C4' energy: -64.185
flat angles C4'-P-C4' energy: -57.879
flat angles P-C4'-P energy: -47.961
tors. eta vs tors. theta energy: -103.750
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: 7, replica: 4
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1064.660821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.660821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.550201 (E_RNA)
where:
Base-Base interactions energy: -770.137
where: short stacking energy: -302.447
Base-Backbone interact. energy: -3.520
local terms energy: -298.892677
where:
bonds (distance) C4'-P energy: -64.272
bonds (distance) P-C4' energy: -63.121
flat angles C4'-P-C4' energy: -58.352
flat angles P-C4'-P energy: -41.181
tors. eta vs tors. theta energy: -71.967
Dist. restrs. and SS energy: 7.889 (S_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: 192
Temperature: 1.250000
Total energy: -1082.491326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.491326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.976015 (E_RNA)
where:
Base-Base interactions energy: -779.700
where: short stacking energy: -303.621
Base-Backbone interact. energy: 0.573
local terms energy: -308.849141
where:
bonds (distance) C4'-P energy: -45.881
bonds (distance) P-C4' energy: -60.777
flat angles C4'-P-C4' energy: -74.955
flat angles P-C4'-P energy: -42.084
tors. eta vs tors. theta energy: -85.152
Dist. restrs. and SS energy: 5.485 (S_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: 192
Temperature: 1.300000
Total energy: -993.484200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.484200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.967578 (E_RNA)
where:
Base-Base interactions energy: -720.189
where: short stacking energy: -275.369
Base-Backbone interact. energy: 3.244
local terms energy: -285.023213
where:
bonds (distance) C4'-P energy: -51.136
bonds (distance) P-C4' energy: -57.446
flat angles C4'-P-C4' energy: -65.530
flat angles P-C4'-P energy: -36.827
tors. eta vs tors. theta energy: -74.085
Dist. restrs. and SS energy: 8.483 (S_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: 192
Temperature: 1.350000
Total energy: -826.975806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.975806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.014984 (E_RNA)
where:
Base-Base interactions energy: -585.407
where: short stacking energy: -240.541
Base-Backbone interact. energy: 1.504
local terms energy: -266.111724
where:
bonds (distance) C4'-P energy: -56.782
bonds (distance) P-C4' energy: -59.076
flat angles C4'-P-C4' energy: -53.765
flat angles P-C4'-P energy: -36.634
tors. eta vs tors. theta energy: -59.853
Dist. restrs. and SS energy: 23.039 (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: 5
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1370.032122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.032122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.332937 (E_RNA)
where:
Base-Base interactions energy: -976.910
where: short stacking energy: -395.742
Base-Backbone interact. energy: -0.504
local terms energy: -394.919689
where:
bonds (distance) C4'-P energy: -73.608
bonds (distance) P-C4' energy: -74.394
flat angles C4'-P-C4' energy: -79.058
flat angles P-C4'-P energy: -57.597
tors. eta vs tors. theta energy: -110.263
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: 2, replica: 7
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1345.097009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.097009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.653951 (E_RNA)
where:
Base-Base interactions energy: -969.350
where: short stacking energy: -382.558
Base-Backbone interact. energy: 0.475
local terms energy: -378.779332
where:
bonds (distance) C4'-P energy: -65.711
bonds (distance) P-C4' energy: -66.853
flat angles C4'-P-C4' energy: -81.326
flat angles P-C4'-P energy: -53.962
tors. eta vs tors. theta energy: -110.926
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: 3, replica: 9
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1295.075732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.075732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.082326 (E_RNA)
where:
Base-Base interactions energy: -935.560
where: short stacking energy: -366.559
Base-Backbone interact. energy: 1.805
local terms energy: -368.327290
where:
bonds (distance) C4'-P energy: -56.837
bonds (distance) P-C4' energy: -69.919
flat angles C4'-P-C4' energy: -82.571
flat angles P-C4'-P energy: -57.218
tors. eta vs tors. theta energy: -101.781
Dist. restrs. and SS energy: 7.007 (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: 193
Temperature: 1.050000
Total energy: -1238.072678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.072678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.482846 (E_RNA)
where:
Base-Base interactions energy: -897.704
where: short stacking energy: -331.014
Base-Backbone interact. energy: -1.067
local terms energy: -345.711596
where:
bonds (distance) C4'-P energy: -69.836
bonds (distance) P-C4' energy: -68.687
flat angles C4'-P-C4' energy: -77.765
flat angles P-C4'-P energy: -46.044
tors. eta vs tors. theta energy: -83.379
Dist. restrs. and SS energy: 6.410 (S_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: -1206.885822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.885822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.298508 (E_RNA)
where:
Base-Base interactions energy: -886.438
where: short stacking energy: -347.401
Base-Backbone interact. energy: 1.943
local terms energy: -325.803653
where:
bonds (distance) C4'-P energy: -59.512
bonds (distance) P-C4' energy: -57.889
flat angles C4'-P-C4' energy: -80.201
flat angles P-C4'-P energy: -37.233
tors. eta vs tors. theta energy: -90.968
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: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -1206.263884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.783181 (E_RNA)
where:
Base-Base interactions energy: -846.660
where: short stacking energy: -334.118
Base-Backbone interact. energy: 0.555
local terms energy: -362.677793
where:
bonds (distance) C4'-P energy: -72.240
bonds (distance) P-C4' energy: -70.896
flat angles C4'-P-C4' energy: -77.813
flat angles P-C4'-P energy: -42.818
tors. eta vs tors. theta energy: -98.911
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: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -1077.810059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.810059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.375344 (E_RNA)
where:
Base-Base interactions energy: -765.727
where: short stacking energy: -281.068
Base-Backbone interact. energy: -0.494
local terms energy: -317.154765
where:
bonds (distance) C4'-P energy: -65.081
bonds (distance) P-C4' energy: -58.370
flat angles C4'-P-C4' energy: -73.617
flat angles P-C4'-P energy: -49.405
tors. eta vs tors. theta energy: -70.681
Dist. restrs. and SS energy: 5.565 (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: 1
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1098.026828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.026828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.731231 (E_RNA)
where:
Base-Base interactions energy: -795.712
where: short stacking energy: -319.888
Base-Backbone interact. energy: 0.743
local terms energy: -314.762361
where:
bonds (distance) C4'-P energy: -63.483
bonds (distance) P-C4' energy: -51.151
flat angles C4'-P-C4' energy: -68.238
flat angles P-C4'-P energy: -44.511
tors. eta vs tors. theta energy: -87.379
Dist. restrs. and SS energy: 11.704 (S_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: 193
Temperature: 1.300000
Total energy: -1019.956634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.956634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.805728 (E_RNA)
where:
Base-Base interactions energy: -741.055
where: short stacking energy: -265.779
Base-Backbone interact. energy: -1.885
local terms energy: -279.866258
where:
bonds (distance) C4'-P energy: -61.089
bonds (distance) P-C4' energy: -51.516
flat angles C4'-P-C4' energy: -51.099
flat angles P-C4'-P energy: -42.758
tors. eta vs tors. theta energy: -73.404
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: 10, replica: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -892.256702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.256702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.811291 (E_RNA)
where:
Base-Base interactions energy: -623.063
where: short stacking energy: -261.599
Base-Backbone interact. energy: 5.192
local terms energy: -295.940210
where:
bonds (distance) C4'-P energy: -53.366
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -66.133
flat angles P-C4'-P energy: -42.075
tors. eta vs tors. theta energy: -76.003
Dist. restrs. and SS energy: 21.555 (S_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: 194
Temperature: 0.900000
Total energy: -1371.833181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.833181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.449513 (E_RNA)
where:
Base-Base interactions energy: -976.179
where: short stacking energy: -400.065
Base-Backbone interact. energy: -0.712
local terms energy: -398.558858
where:
bonds (distance) C4'-P energy: -71.864
bonds (distance) P-C4' energy: -76.113
flat angles C4'-P-C4' energy: -74.256
flat angles P-C4'-P energy: -60.518
tors. eta vs tors. theta energy: -115.806
Dist. restrs. and SS energy: 3.616 (S_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: 194
Temperature: 0.950000
Total energy: -1346.890768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.890768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.827946 (E_RNA)
where:
Base-Base interactions energy: -951.521
where: short stacking energy: -384.263
Base-Backbone interact. energy: -0.491
local terms energy: -397.815866
where:
bonds (distance) C4'-P energy: -71.648
bonds (distance) P-C4' energy: -74.738
flat angles C4'-P-C4' energy: -82.003
flat angles P-C4'-P energy: -56.742
tors. eta vs tors. theta energy: -112.685
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: 3, replica: 6
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1269.043187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.043187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.898178 (E_RNA)
where:
Base-Base interactions energy: -904.131
where: short stacking energy: -349.571
Base-Backbone interact. energy: -3.065
local terms energy: -367.702310
where:
bonds (distance) C4'-P energy: -73.795
bonds (distance) P-C4' energy: -67.709
flat angles C4'-P-C4' energy: -77.446
flat angles P-C4'-P energy: -55.850
tors. eta vs tors. theta energy: -92.902
Dist. restrs. and SS energy: 5.855 (S_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: 194
Temperature: 1.050000
Total energy: -1275.026113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.026113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.195048 (E_RNA)
where:
Base-Base interactions energy: -919.759
where: short stacking energy: -347.990
Base-Backbone interact. energy: -0.957
local terms energy: -358.479209
where:
bonds (distance) C4'-P energy: -69.949
bonds (distance) P-C4' energy: -64.515
flat angles C4'-P-C4' energy: -73.552
flat angles P-C4'-P energy: -55.664
tors. eta vs tors. theta energy: -94.799
Dist. restrs. and SS energy: 4.169 (S_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: 194
Temperature: 1.100000
Total energy: -1253.025098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.025098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.712685 (E_RNA)
where:
Base-Base interactions energy: -872.228
where: short stacking energy: -358.742
Base-Backbone interact. energy: 0.431
local terms energy: -383.915878
where:
bonds (distance) C4'-P energy: -78.708
bonds (distance) P-C4' energy: -77.178
flat angles C4'-P-C4' energy: -76.668
flat angles P-C4'-P energy: -52.453
tors. eta vs tors. theta energy: -98.909
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: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1175.599852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.599852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.651914 (E_RNA)
where:
Base-Base interactions energy: -828.584
where: short stacking energy: -330.384
Base-Backbone interact. energy: -1.714
local terms energy: -351.354293
where:
bonds (distance) C4'-P energy: -57.947
bonds (distance) P-C4' energy: -75.855
flat angles C4'-P-C4' energy: -76.994
flat angles P-C4'-P energy: -51.335
tors. eta vs tors. theta energy: -89.224
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: 7, replica: 1
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -1128.453977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.453977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.333119 (E_RNA)
where:
Base-Base interactions energy: -814.612
where: short stacking energy: -320.895
Base-Backbone interact. energy: -0.252
local terms energy: -321.468343
where:
bonds (distance) C4'-P energy: -64.722
bonds (distance) P-C4' energy: -66.649
flat angles C4'-P-C4' energy: -65.623
flat angles P-C4'-P energy: -36.817
tors. eta vs tors. theta energy: -87.658
Dist. restrs. and SS energy: 7.879 (S_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: 194
Temperature: 1.250000
Total energy: -1033.042525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.123106 (E_RNA)
where:
Base-Base interactions energy: -758.827
where: short stacking energy: -284.110
Base-Backbone interact. energy: 4.217
local terms energy: -288.512653
where:
bonds (distance) C4'-P energy: -48.812
bonds (distance) P-C4' energy: -54.995
flat angles C4'-P-C4' energy: -68.254
flat angles P-C4'-P energy: -42.727
tors. eta vs tors. theta energy: -73.724
Dist. restrs. and SS energy: 10.081 (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: 2
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -1030.563620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.563620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.790809 (E_RNA)
where:
Base-Base interactions energy: -727.313
where: short stacking energy: -278.248
Base-Backbone interact. energy: -0.367
local terms energy: -308.111396
where:
bonds (distance) C4'-P energy: -63.682
bonds (distance) P-C4' energy: -70.469
flat angles C4'-P-C4' energy: -60.890
flat angles P-C4'-P energy: -44.351
tors. eta vs tors. theta energy: -68.719
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: 194
Temperature: 1.350000
Total energy: -869.867752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.867752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.083870 (E_RNA)
where:
Base-Base interactions energy: -637.248
where: short stacking energy: -269.758
Base-Backbone interact. energy: -0.092
local terms energy: -257.743300
where:
bonds (distance) C4'-P energy: -49.759
bonds (distance) P-C4' energy: -55.015
flat angles C4'-P-C4' energy: -56.409
flat angles P-C4'-P energy: -29.622
tors. eta vs tors. theta energy: -66.939
Dist. restrs. and SS energy: 25.216 (S_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: 195
Temperature: 0.900000
Total energy: -1380.426892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.426892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.081243 (E_RNA)
where:
Base-Base interactions energy: -989.733
where: short stacking energy: -406.645
Base-Backbone interact. energy: -2.709
local terms energy: -392.639042
where:
bonds (distance) C4'-P energy: -69.137
bonds (distance) P-C4' energy: -70.424
flat angles C4'-P-C4' energy: -83.273
flat angles P-C4'-P energy: -57.550
tors. eta vs tors. theta energy: -112.255
Dist. restrs. and SS energy: 4.654 (S_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: 195
Temperature: 0.950000
Total energy: -1358.372916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.183811 (E_RNA)
where:
Base-Base interactions energy: -959.427
where: short stacking energy: -392.048
Base-Backbone interact. energy: -1.911
local terms energy: -399.845432
where:
bonds (distance) C4'-P energy: -74.597
bonds (distance) P-C4' energy: -79.200
flat angles C4'-P-C4' energy: -77.417
flat angles P-C4'-P energy: -56.288
tors. eta vs tors. theta energy: -112.344
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: 3, replica: 6
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1294.992656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.992656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.010725 (E_RNA)
where:
Base-Base interactions energy: -939.950
where: short stacking energy: -355.237
Base-Backbone interact. energy: -0.822
local terms energy: -363.238160
where:
bonds (distance) C4'-P energy: -66.864
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -83.484
flat angles P-C4'-P energy: -52.740
tors. eta vs tors. theta energy: -88.595
Dist. restrs. and SS energy: 9.018 (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: 9
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1261.011446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.011446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.813635 (E_RNA)
where:
Base-Base interactions energy: -925.575
where: short stacking energy: -352.077
Base-Backbone interact. energy: -2.432
local terms energy: -337.806707
where:
bonds (distance) C4'-P energy: -55.724
bonds (distance) P-C4' energy: -72.980
flat angles C4'-P-C4' energy: -76.205
flat angles P-C4'-P energy: -47.214
tors. eta vs tors. theta energy: -85.683
Dist. restrs. and SS energy: 4.802 (S_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: 195
Temperature: 1.100000
Total energy: -1196.759324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.759324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.181142 (E_RNA)
where:
Base-Base interactions energy: -860.392
where: short stacking energy: -335.164
Base-Backbone interact. energy: 0.498
local terms energy: -341.287095
where:
bonds (distance) C4'-P energy: -63.274
bonds (distance) P-C4' energy: -57.967
flat angles C4'-P-C4' energy: -72.044
flat angles P-C4'-P energy: -50.017
tors. eta vs tors. theta energy: -97.985
Dist. restrs. and SS energy: 4.422 (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: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1184.538745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.538745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.812982 (E_RNA)
where:
Base-Base interactions energy: -853.725
where: short stacking energy: -358.763
Base-Backbone interact. energy: 1.953
local terms energy: -336.041414
where:
bonds (distance) C4'-P energy: -64.155
bonds (distance) P-C4' energy: -56.458
flat angles C4'-P-C4' energy: -73.817
flat angles P-C4'-P energy: -45.283
tors. eta vs tors. theta energy: -96.328
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: 7, replica: 1
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -1126.531194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.080827 (E_RNA)
where:
Base-Base interactions energy: -788.681
where: short stacking energy: -311.974
Base-Backbone interact. energy: 0.344
local terms energy: -344.744347
where:
bonds (distance) C4'-P energy: -61.845
bonds (distance) P-C4' energy: -65.605
flat angles C4'-P-C4' energy: -75.935
flat angles P-C4'-P energy: -51.461
tors. eta vs tors. theta energy: -89.899
Dist. restrs. and SS energy: 6.550 (S_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: 195
Temperature: 1.250000
Total energy: -1047.800116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.800116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.429735 (E_RNA)
where:
Base-Base interactions energy: -757.844
where: short stacking energy: -279.838
Base-Backbone interact. energy: -2.246
local terms energy: -296.338805
where:
bonds (distance) C4'-P energy: -63.095
bonds (distance) P-C4' energy: -50.432
flat angles C4'-P-C4' energy: -69.889
flat angles P-C4'-P energy: -48.009
tors. eta vs tors. theta energy: -64.913
Dist. restrs. and SS energy: 8.630 (S_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: 195
Temperature: 1.300000
Total energy: -1030.607405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.607405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.470988 (E_RNA)
where:
Base-Base interactions energy: -756.179
where: short stacking energy: -280.205
Base-Backbone interact. energy: 4.227
local terms energy: -281.519480
where:
bonds (distance) C4'-P energy: -50.686
bonds (distance) P-C4' energy: -48.308
flat angles C4'-P-C4' energy: -71.280
flat angles P-C4'-P energy: -42.005
tors. eta vs tors. theta energy: -69.241
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: 10, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -875.632005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.632005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.766368 (E_RNA)
where:
Base-Base interactions energy: -624.166
where: short stacking energy: -252.201
Base-Backbone interact. energy: 3.303
local terms energy: -273.903619
where:
bonds (distance) C4'-P energy: -58.931
bonds (distance) P-C4' energy: -54.692
flat angles C4'-P-C4' energy: -57.628
flat angles P-C4'-P energy: -39.018
tors. eta vs tors. theta energy: -63.634
Dist. restrs. and SS energy: 19.134 (S_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: 196
Temperature: 0.900000
Total energy: -1380.274030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.274030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.747166 (E_RNA)
where:
Base-Base interactions energy: -1003.087
where: short stacking energy: -412.226
Base-Backbone interact. energy: -1.133
local terms energy: -380.526745
where:
bonds (distance) C4'-P energy: -68.387
bonds (distance) P-C4' energy: -66.358
flat angles C4'-P-C4' energy: -82.148
flat angles P-C4'-P energy: -50.680
tors. eta vs tors. theta energy: -112.953
Dist. restrs. and SS energy: 4.473 (S_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: 196
Temperature: 0.950000
Total energy: -1340.872530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.872530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.500361 (E_RNA)
where:
Base-Base interactions energy: -961.360
where: short stacking energy: -395.089
Base-Backbone interact. energy: 0.569
local terms energy: -382.709684
where:
bonds (distance) C4'-P energy: -63.944
bonds (distance) P-C4' energy: -70.357
flat angles C4'-P-C4' energy: -82.159
flat angles P-C4'-P energy: -52.084
tors. eta vs tors. theta energy: -114.165
Dist. restrs. and SS energy: 2.628 (S_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: 196
Temperature: 1.000000
Total energy: -1282.512999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.512999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.767540 (E_RNA)
where:
Base-Base interactions energy: -931.402
where: short stacking energy: -356.759
Base-Backbone interact. energy: 0.188
local terms energy: -359.553161
where:
bonds (distance) C4'-P energy: -62.788
bonds (distance) P-C4' energy: -67.788
flat angles C4'-P-C4' energy: -83.601
flat angles P-C4'-P energy: -48.247
tors. eta vs tors. theta energy: -97.130
Dist. restrs. and SS energy: 8.255 (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: 9
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1265.832326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.832326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.344941 (E_RNA)
where:
Base-Base interactions energy: -917.579
where: short stacking energy: -346.929
Base-Backbone interact. energy: -2.273
local terms energy: -349.493511
where:
bonds (distance) C4'-P energy: -70.972
bonds (distance) P-C4' energy: -67.719
flat angles C4'-P-C4' energy: -70.733
flat angles P-C4'-P energy: -48.143
tors. eta vs tors. theta energy: -91.927
Dist. restrs. and SS energy: 3.513 (S_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: 196
Temperature: 1.100000
Total energy: -1210.232879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.232879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.171751 (E_RNA)
where:
Base-Base interactions energy: -858.526
where: short stacking energy: -350.661
Base-Backbone interact. energy: -1.825
local terms energy: -353.820715
where:
bonds (distance) C4'-P energy: -60.210
bonds (distance) P-C4' energy: -70.915
flat angles C4'-P-C4' energy: -78.653
flat angles P-C4'-P energy: -44.849
tors. eta vs tors. theta energy: -99.194
Dist. restrs. and SS energy: 3.939 (S_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: 196
Temperature: 1.150000
Total energy: -1188.708263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.708263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.210423 (E_RNA)
where:
Base-Base interactions energy: -860.199
where: short stacking energy: -331.772
Base-Backbone interact. energy: 6.227
local terms energy: -338.238369
where:
bonds (distance) C4'-P energy: -61.993
bonds (distance) P-C4' energy: -59.046
flat angles C4'-P-C4' energy: -72.452
flat angles P-C4'-P energy: -51.221
tors. eta vs tors. theta energy: -93.526
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: 7, replica: 1
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -1113.631035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.766826 (E_RNA)
where:
Base-Base interactions energy: -798.255
where: short stacking energy: -297.889
Base-Backbone interact. energy: -0.530
local terms energy: -319.981335
where:
bonds (distance) C4'-P energy: -64.856
bonds (distance) P-C4' energy: -60.278
flat angles C4'-P-C4' energy: -68.912
flat angles P-C4'-P energy: -42.322
tors. eta vs tors. theta energy: -83.613
Dist. restrs. and SS energy: 5.136 (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: 4
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -1060.064390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.064390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.423577 (E_RNA)
where:
Base-Base interactions energy: -790.291
where: short stacking energy: -314.080
Base-Backbone interact. energy: 6.539
local terms energy: -290.671800
where:
bonds (distance) C4'-P energy: -49.490
bonds (distance) P-C4' energy: -53.348
flat angles C4'-P-C4' energy: -68.568
flat angles P-C4'-P energy: -45.901
tors. eta vs tors. theta energy: -73.364
Dist. restrs. and SS energy: 14.359 (S_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: 196
Temperature: 1.300000
Total energy: -1034.851158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.851158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.656750 (E_RNA)
where:
Base-Base interactions energy: -759.687
where: short stacking energy: -283.895
Base-Backbone interact. energy: 4.954
local terms energy: -283.923817
where:
bonds (distance) C4'-P energy: -54.722
bonds (distance) P-C4' energy: -51.240
flat angles C4'-P-C4' energy: -63.200
flat angles P-C4'-P energy: -38.068
tors. eta vs tors. theta energy: -76.694
Dist. restrs. and SS energy: 3.806 (S_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: 196
Temperature: 1.350000
Total energy: -832.666077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.666077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.569715 (E_RNA)
where:
Base-Base interactions energy: -603.404
where: short stacking energy: -237.608
Base-Backbone interact. energy: 2.409
local terms energy: -261.575507
where:
bonds (distance) C4'-P energy: -47.424
bonds (distance) P-C4' energy: -60.962
flat angles C4'-P-C4' energy: -63.460
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -65.323
Dist. restrs. and SS energy: 29.904 (S_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: 197
Temperature: 0.900000
Total energy: -1368.448800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.448800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.400109 (E_RNA)
where:
Base-Base interactions energy: -968.138
where: short stacking energy: -403.772
Base-Backbone interact. energy: -1.064
local terms energy: -403.197857
where:
bonds (distance) C4'-P energy: -63.437
bonds (distance) P-C4' energy: -80.819
flat angles C4'-P-C4' energy: -84.734
flat angles P-C4'-P energy: -57.680
tors. eta vs tors. theta energy: -116.529
Dist. restrs. and SS energy: 3.951 (S_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: 197
Temperature: 0.950000
Total energy: -1341.823244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.823244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.800091 (E_RNA)
where:
Base-Base interactions energy: -954.124
where: short stacking energy: -394.873
Base-Backbone interact. energy: 5.872
local terms energy: -395.548261
where:
bonds (distance) C4'-P energy: -73.908
bonds (distance) P-C4' energy: -78.098
flat angles C4'-P-C4' energy: -88.729
flat angles P-C4'-P energy: -54.758
tors. eta vs tors. theta energy: -100.055
Dist. restrs. and SS energy: 1.977 (S_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: 197
Temperature: 1.000000
Total energy: -1301.713120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.713120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.209272 (E_RNA)
where:
Base-Base interactions energy: -924.354
where: short stacking energy: -361.724
Base-Backbone interact. energy: -0.586
local terms energy: -385.268969
where:
bonds (distance) C4'-P energy: -76.047
bonds (distance) P-C4' energy: -74.695
flat angles C4'-P-C4' energy: -83.839
flat angles P-C4'-P energy: -55.265
tors. eta vs tors. theta energy: -95.422
Dist. restrs. and SS energy: 8.496 (S_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: 197
Temperature: 1.050000
Total energy: -1245.800486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.800486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.315117 (E_RNA)
where:
Base-Base interactions energy: -894.102
where: short stacking energy: -366.000
Base-Backbone interact. energy: 1.437
local terms energy: -356.650276
where:
bonds (distance) C4'-P energy: -72.634
bonds (distance) P-C4' energy: -60.476
flat angles C4'-P-C4' energy: -75.021
flat angles P-C4'-P energy: -43.717
tors. eta vs tors. theta energy: -104.802
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: 5, replica: 9
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1261.878996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.878996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.873021 (E_RNA)
where:
Base-Base interactions energy: -913.442
where: short stacking energy: -363.029
Base-Backbone interact. energy: -1.691
local terms energy: -350.739577
where:
bonds (distance) C4'-P energy: -56.786
bonds (distance) P-C4' energy: -72.629
flat angles C4'-P-C4' energy: -82.326
flat angles P-C4'-P energy: -41.387
tors. eta vs tors. theta energy: -97.612
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: 6, replica: 10
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1170.853258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.853258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.953468 (E_RNA)
where:
Base-Base interactions energy: -846.025
where: short stacking energy: -328.890
Base-Backbone interact. energy: 12.933
local terms energy: -340.861419
where:
bonds (distance) C4'-P energy: -61.551
bonds (distance) P-C4' energy: -56.232
flat angles C4'-P-C4' energy: -72.562
flat angles P-C4'-P energy: -56.773
tors. eta vs tors. theta energy: -93.744
Dist. restrs. and SS energy: 3.100 (S_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: 197
Temperature: 1.200000
Total energy: -1129.798517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.234790 (E_RNA)
where:
Base-Base interactions energy: -810.447
where: short stacking energy: -301.817
Base-Backbone interact. energy: 0.637
local terms energy: -325.425276
where:
bonds (distance) C4'-P energy: -64.456
bonds (distance) P-C4' energy: -61.742
flat angles C4'-P-C4' energy: -75.805
flat angles P-C4'-P energy: -40.411
tors. eta vs tors. theta energy: -83.012
Dist. restrs. and SS energy: 5.436 (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: 2
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -1057.207920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.207920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.249253 (E_RNA)
where:
Base-Base interactions energy: -754.495
where: short stacking energy: -304.152
Base-Backbone interact. energy: 0.758
local terms energy: -313.512589
where:
bonds (distance) C4'-P energy: -66.455
bonds (distance) P-C4' energy: -52.699
flat angles C4'-P-C4' energy: -71.683
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -82.185
Dist. restrs. and SS energy: 10.041 (S_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: 197
Temperature: 1.300000
Total energy: -1021.741733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.741733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.704263 (E_RNA)
where:
Base-Base interactions energy: -767.006
where: short stacking energy: -296.907
Base-Backbone interact. energy: 0.329
local terms energy: -263.027025
where:
bonds (distance) C4'-P energy: -35.171
bonds (distance) P-C4' energy: -61.704
flat angles C4'-P-C4' energy: -72.319
flat angles P-C4'-P energy: -27.090
tors. eta vs tors. theta energy: -66.743
Dist. restrs. and SS energy: 7.963 (S_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: 197
Temperature: 1.350000
Total energy: -889.604192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.604192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.930133 (E_RNA)
where:
Base-Base interactions energy: -644.392
where: short stacking energy: -281.631
Base-Backbone interact. energy: -0.725
local terms energy: -273.813029
where:
bonds (distance) C4'-P energy: -43.662
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -60.198
flat angles P-C4'-P energy: -41.859
tors. eta vs tors. theta energy: -68.836
Dist. restrs. and SS energy: 29.326 (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: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1367.185444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.185444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.877893 (E_RNA)
where:
Base-Base interactions energy: -959.328
where: short stacking energy: -397.891
Base-Backbone interact. energy: -3.382
local terms energy: -407.167635
where:
bonds (distance) C4'-P energy: -67.194
bonds (distance) P-C4' energy: -80.598
flat angles C4'-P-C4' energy: -80.839
flat angles P-C4'-P energy: -67.781
tors. eta vs tors. theta energy: -110.756
Dist. restrs. and SS energy: 2.692 (S_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: 198
Temperature: 0.950000
Total energy: -1342.718720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.718720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.676888 (E_RNA)
where:
Base-Base interactions energy: -965.291
where: short stacking energy: -388.474
Base-Backbone interact. energy: 1.030
local terms energy: -381.415833
where:
bonds (distance) C4'-P energy: -64.659
bonds (distance) P-C4' energy: -77.250
flat angles C4'-P-C4' energy: -81.591
flat angles P-C4'-P energy: -54.012
tors. eta vs tors. theta energy: -103.904
Dist. restrs. and SS energy: 2.958 (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: 6
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1301.380410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.380410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.244992 (E_RNA)
where:
Base-Base interactions energy: -942.567
where: short stacking energy: -372.125
Base-Backbone interact. energy: -0.215
local terms energy: -362.463457
where:
bonds (distance) C4'-P energy: -83.482
bonds (distance) P-C4' energy: -66.291
flat angles C4'-P-C4' energy: -77.617
flat angles P-C4'-P energy: -37.832
tors. eta vs tors. theta energy: -97.242
Dist. restrs. and SS energy: 3.865 (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: 8
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1247.165131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.165131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.553230 (E_RNA)
where:
Base-Base interactions energy: -879.614
where: short stacking energy: -358.569
Base-Backbone interact. energy: -0.779
local terms energy: -370.160475
where:
bonds (distance) C4'-P energy: -64.348
bonds (distance) P-C4' energy: -77.826
flat angles C4'-P-C4' energy: -74.514
flat angles P-C4'-P energy: -53.141
tors. eta vs tors. theta energy: -100.331
Dist. restrs. and SS energy: 3.388 (S_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: 198
Temperature: 1.100000
Total energy: -1241.924479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.924479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.357511 (E_RNA)
where:
Base-Base interactions energy: -884.044
where: short stacking energy: -348.994
Base-Backbone interact. energy: -0.052
local terms energy: -362.261997
where:
bonds (distance) C4'-P energy: -70.612
bonds (distance) P-C4' energy: -68.212
flat angles C4'-P-C4' energy: -76.507
flat angles P-C4'-P energy: -49.716
tors. eta vs tors. theta energy: -97.215
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: 6, replica: 10
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1169.246347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.246347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.204629 (E_RNA)
where:
Base-Base interactions energy: -836.078
where: short stacking energy: -314.706
Base-Backbone interact. energy: 0.167
local terms energy: -340.294244
where:
bonds (distance) C4'-P energy: -67.762
bonds (distance) P-C4' energy: -70.850
flat angles C4'-P-C4' energy: -78.415
flat angles P-C4'-P energy: -36.205
tors. eta vs tors. theta energy: -87.062
Dist. restrs. and SS energy: 6.958 (S_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: 198
Temperature: 1.200000
Total energy: -1112.028520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.028520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.392731 (E_RNA)
where:
Base-Base interactions energy: -821.838
where: short stacking energy: -327.912
Base-Backbone interact. energy: 1.638
local terms energy: -297.192539
where:
bonds (distance) C4'-P energy: -45.195
bonds (distance) P-C4' energy: -50.429
flat angles C4'-P-C4' energy: -73.761
flat angles P-C4'-P energy: -43.887
tors. eta vs tors. theta energy: -83.920
Dist. restrs. and SS energy: 5.364 (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: 2
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -1080.231262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.231262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.667418 (E_RNA)
where:
Base-Base interactions energy: -794.179
where: short stacking energy: -307.240
Base-Backbone interact. energy: -0.239
local terms energy: -293.249149
where:
bonds (distance) C4'-P energy: -60.024
bonds (distance) P-C4' energy: -39.281
flat angles C4'-P-C4' energy: -67.506
flat angles P-C4'-P energy: -45.837
tors. eta vs tors. theta energy: -80.601
Dist. restrs. and SS energy: 7.436 (S_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: 198
Temperature: 1.300000
Total energy: -1003.196415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.196415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.656566 (E_RNA)
where:
Base-Base interactions energy: -722.252
where: short stacking energy: -272.322
Base-Backbone interact. energy: 0.302
local terms energy: -291.706370
where:
bonds (distance) C4'-P energy: -60.434
bonds (distance) P-C4' energy: -59.329
flat angles C4'-P-C4' energy: -69.889
flat angles P-C4'-P energy: -41.284
tors. eta vs tors. theta energy: -60.770
Dist. restrs. and SS energy: 10.460 (S_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: 198
Temperature: 1.350000
Total energy: -882.439660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.439660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.694498 (E_RNA)
where:
Base-Base interactions energy: -634.177
where: short stacking energy: -249.162
Base-Backbone interact. energy: -2.075
local terms energy: -266.442350
where:
bonds (distance) C4'-P energy: -41.230
bonds (distance) P-C4' energy: -65.611
flat angles C4'-P-C4' energy: -61.310
flat angles P-C4'-P energy: -34.062
tors. eta vs tors. theta energy: -64.229
Dist. restrs. and SS energy: 20.255 (S_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: 199
Temperature: 0.900000
Total energy: -1362.782614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.782614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.257061 (E_RNA)
where:
Base-Base interactions energy: -970.214
where: short stacking energy: -386.957
Base-Backbone interact. energy: -1.748
local terms energy: -395.295624
where:
bonds (distance) C4'-P energy: -66.400
bonds (distance) P-C4' energy: -76.192
flat angles C4'-P-C4' energy: -83.213
flat angles P-C4'-P energy: -56.366
tors. eta vs tors. theta energy: -113.124
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: 2, replica: 6
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1325.640899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.640899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.363791 (E_RNA)
where:
Base-Base interactions energy: -966.833
where: short stacking energy: -377.817
Base-Backbone interact. energy: -0.719
local terms energy: -362.811885
where:
bonds (distance) C4'-P energy: -73.308
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -77.848
flat angles P-C4'-P energy: -50.941
tors. eta vs tors. theta energy: -92.907
Dist. restrs. and SS energy: 4.723 (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: 199
Temperature: 1.000000
Total energy: -1343.993393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.993393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.747245 (E_RNA)
where:
Base-Base interactions energy: -955.145
where: short stacking energy: -380.973
Base-Backbone interact. energy: 0.994
local terms energy: -392.596582
where:
bonds (distance) C4'-P energy: -69.471
bonds (distance) P-C4' energy: -74.648
flat angles C4'-P-C4' energy: -77.506
flat angles P-C4'-P energy: -58.875
tors. eta vs tors. theta energy: -112.096
Dist. restrs. and SS energy: 2.754 (S_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: 199
Temperature: 1.050000
Total energy: -1259.381652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.807542 (E_RNA)
where:
Base-Base interactions energy: -913.788
where: short stacking energy: -334.772
Base-Backbone interact. energy: -0.215
local terms energy: -348.803896
where:
bonds (distance) C4'-P energy: -60.805
bonds (distance) P-C4' energy: -65.491
flat angles C4'-P-C4' energy: -82.479
flat angles P-C4'-P energy: -49.010
tors. eta vs tors. theta energy: -91.019
Dist. restrs. and SS energy: 3.426 (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: 199
Temperature: 1.100000
Total energy: -1239.235791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.235791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.026046 (E_RNA)
where:
Base-Base interactions energy: -886.339
where: short stacking energy: -372.549
Base-Backbone interact. energy: 0.844
local terms energy: -360.531231
where:
bonds (distance) C4'-P energy: -58.552
bonds (distance) P-C4' energy: -71.286
flat angles C4'-P-C4' energy: -78.702
flat angles P-C4'-P energy: -46.073
tors. eta vs tors. theta energy: -105.919
Dist. restrs. and SS energy: 6.790 (S_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: 199
Temperature: 1.150000
Total energy: -1161.543520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.543520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.385258 (E_RNA)
where:
Base-Base interactions energy: -810.366
where: short stacking energy: -311.542
Base-Backbone interact. energy: 0.819
local terms energy: -354.838248
where:
bonds (distance) C4'-P energy: -60.904
bonds (distance) P-C4' energy: -73.144
flat angles C4'-P-C4' energy: -82.397
flat angles P-C4'-P energy: -43.095
tors. eta vs tors. theta energy: -95.298
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: 7, replica: 1
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1089.386956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.833403 (E_RNA)
where:
Base-Base interactions energy: -781.130
where: short stacking energy: -302.512
Base-Backbone interact. energy: 0.216
local terms energy: -314.919603
where:
bonds (distance) C4'-P energy: -50.584
bonds (distance) P-C4' energy: -63.980
flat angles C4'-P-C4' energy: -72.766
flat angles P-C4'-P energy: -49.788
tors. eta vs tors. theta energy: -77.801
Dist. restrs. and SS energy: 6.446 (S_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: 199
Temperature: 1.250000
Total energy: -1023.784679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.784679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.374978 (E_RNA)
where:
Base-Base interactions energy: -754.704
where: short stacking energy: -268.817
Base-Backbone interact. energy: 2.383
local terms energy: -282.053965
where:
bonds (distance) C4'-P energy: -58.504
bonds (distance) P-C4' energy: -64.964
flat angles C4'-P-C4' energy: -56.750
flat angles P-C4'-P energy: -40.840
tors. eta vs tors. theta energy: -60.996
Dist. restrs. and SS energy: 10.590 (S_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: 199
Temperature: 1.300000
Total energy: -1029.310959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.310959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.245856 (E_RNA)
where:
Base-Base interactions energy: -708.985
where: short stacking energy: -259.275
Base-Backbone interact. energy: -3.385
local terms energy: -322.876004
where:
bonds (distance) C4'-P energy: -68.803
bonds (distance) P-C4' energy: -68.390
flat angles C4'-P-C4' energy: -70.612
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -74.168
Dist. restrs. and SS energy: 5.935 (S_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: 199
Temperature: 1.350000
Total energy: -922.244981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.244981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.863147 (E_RNA)
where:
Base-Base interactions energy: -672.950
where: short stacking energy: -253.888
Base-Backbone interact. energy: 0.484
local terms energy: -272.396871
where:
bonds (distance) C4'-P energy: -44.875
bonds (distance) P-C4' energy: -56.625
flat angles C4'-P-C4' energy: -74.374
flat angles P-C4'-P energy: -27.172
tors. eta vs tors. theta energy: -69.352
Dist. restrs. and SS energy: 22.618 (S_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: 200
Temperature: 0.900000
Total energy: -1382.708365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.708365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.713346 (E_RNA)
where:
Base-Base interactions energy: -1002.683
where: short stacking energy: -401.458
Base-Backbone interact. energy: -0.907
local terms energy: -384.123423
where:
bonds (distance) C4'-P energy: -65.959
bonds (distance) P-C4' energy: -73.273
flat angles C4'-P-C4' energy: -76.631
flat angles P-C4'-P energy: -56.993
tors. eta vs tors. theta energy: -111.268
Dist. restrs. and SS energy: 5.005 (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: 200
Temperature: 0.950000
Total energy: -1304.877131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.877131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.181164 (E_RNA)
where:
Base-Base interactions energy: -932.341
where: short stacking energy: -346.248
Base-Backbone interact. energy: -0.795
local terms energy: -377.046060
where:
bonds (distance) C4'-P energy: -67.822
bonds (distance) P-C4' energy: -72.547
flat angles C4'-P-C4' energy: -79.744
flat angles P-C4'-P energy: -59.879
tors. eta vs tors. theta energy: -97.053
Dist. restrs. and SS energy: 5.304 (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: 9
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1297.294528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.294528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.495237 (E_RNA)
where:
Base-Base interactions energy: -958.009
where: short stacking energy: -356.786
Base-Backbone interact. energy: -2.344
local terms energy: -341.142653
where:
bonds (distance) C4'-P energy: -61.272
bonds (distance) P-C4' energy: -62.013
flat angles C4'-P-C4' energy: -74.552
flat angles P-C4'-P energy: -51.694
tors. eta vs tors. theta energy: -91.612
Dist. restrs. and SS energy: 4.201 (S_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: 200
Temperature: 1.050000
Total energy: -1303.785660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.471377 (E_RNA)
where:
Base-Base interactions energy: -945.649
where: short stacking energy: -386.523
Base-Backbone interact. energy: -1.329
local terms energy: -360.493219
where:
bonds (distance) C4'-P energy: -52.633
bonds (distance) P-C4' energy: -73.367
flat angles C4'-P-C4' energy: -80.021
flat angles P-C4'-P energy: -48.767
tors. eta vs tors. theta energy: -105.706
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: 5, replica: 8
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1222.396745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.396745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.452962 (E_RNA)
where:
Base-Base interactions energy: -873.330
where: short stacking energy: -350.025
Base-Backbone interact. energy: -0.193
local terms energy: -352.930853
where:
bonds (distance) C4'-P energy: -68.526
bonds (distance) P-C4' energy: -62.030
flat angles C4'-P-C4' energy: -72.325
flat angles P-C4'-P energy: -49.846
tors. eta vs tors. theta energy: -100.204
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: 6, replica: 10
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1158.821687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.739649 (E_RNA)
where:
Base-Base interactions energy: -833.834
where: short stacking energy: -341.643
Base-Backbone interact. energy: 0.932
local terms energy: -333.837433
where:
bonds (distance) C4'-P energy: -54.156
bonds (distance) P-C4' energy: -66.389
flat angles C4'-P-C4' energy: -61.272
flat angles P-C4'-P energy: -51.983
tors. eta vs tors. theta energy: -100.038
Dist. restrs. and SS energy: 7.918 (S_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: 200
Temperature: 1.200000
Total energy: -1100.088674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.088674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.633340 (E_RNA)
where:
Base-Base interactions energy: -801.448
where: short stacking energy: -308.452
Base-Backbone interact. energy: 1.532
local terms energy: -304.717422
where:
bonds (distance) C4'-P energy: -56.778
bonds (distance) P-C4' energy: -57.583
flat angles C4'-P-C4' energy: -68.136
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -75.104
Dist. restrs. and SS energy: 4.545 (S_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: 200
Temperature: 1.250000
Total energy: -1036.827986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.827986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.549894 (E_RNA)
where:
Base-Base interactions energy: -770.311
where: short stacking energy: -295.137
Base-Backbone interact. energy: 3.307
local terms energy: -277.546537
where:
bonds (distance) C4'-P energy: -50.646
bonds (distance) P-C4' energy: -53.307
flat angles C4'-P-C4' energy: -71.210
flat angles P-C4'-P energy: -37.633
tors. eta vs tors. theta energy: -64.751
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: 9, replica: 3
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -1001.822919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.822919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.274831 (E_RNA)
where:
Base-Base interactions energy: -730.733
where: short stacking energy: -293.703
Base-Backbone interact. energy: -0.964
local terms energy: -289.578445
where:
bonds (distance) C4'-P energy: -52.221
bonds (distance) P-C4' energy: -58.908
flat angles C4'-P-C4' energy: -63.321
flat angles P-C4'-P energy: -32.751
tors. eta vs tors. theta energy: -82.376
Dist. restrs. and SS energy: 19.452 (S_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: 200
Temperature: 1.350000
Total energy: -965.525216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.525216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.369430 (E_RNA)
where:
Base-Base interactions energy: -683.239
where: short stacking energy: -270.089
Base-Backbone interact. energy: -1.240
local terms energy: -295.890376
where:
bonds (distance) C4'-P energy: -56.836
bonds (distance) P-C4' energy: -64.438
flat angles C4'-P-C4' energy: -70.204
flat angles P-C4'-P energy: -33.740
tors. eta vs tors. theta energy: -70.672
Dist. restrs. and SS energy: 14.844 (S_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: 201
Temperature: 0.900000
Total energy: -1373.106955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.106955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.302398 (E_RNA)
where:
Base-Base interactions energy: -976.445
where: short stacking energy: -388.609
Base-Backbone interact. energy: -2.026
local terms energy: -397.831661
where:
bonds (distance) C4'-P energy: -75.596
bonds (distance) P-C4' energy: -66.993
flat angles C4'-P-C4' energy: -85.088
flat angles P-C4'-P energy: -57.577
tors. eta vs tors. theta energy: -112.578
Dist. restrs. and SS energy: 3.195 (S_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: 201
Temperature: 0.950000
Total energy: -1317.728331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.728331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.397021 (E_RNA)
where:
Base-Base interactions energy: -940.679
where: short stacking energy: -376.851
Base-Backbone interact. energy: -2.869
local terms energy: -377.848820
where:
bonds (distance) C4'-P energy: -73.628
bonds (distance) P-C4' energy: -78.713
flat angles C4'-P-C4' energy: -77.640
flat angles P-C4'-P energy: -48.339
tors. eta vs tors. theta energy: -99.529
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: 3, replica: 6
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1274.320544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.320544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.456384 (E_RNA)
where:
Base-Base interactions energy: -927.021
where: short stacking energy: -342.888
Base-Backbone interact. energy: 0.418
local terms energy: -353.853041
where:
bonds (distance) C4'-P energy: -69.882
bonds (distance) P-C4' energy: -57.753
flat angles C4'-P-C4' energy: -84.381
flat angles P-C4'-P energy: -42.534
tors. eta vs tors. theta energy: -99.303
Dist. restrs. and SS energy: 6.136 (S_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: 201
Temperature: 1.050000
Total energy: -1308.996134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.996134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.830180 (E_RNA)
where:
Base-Base interactions energy: -940.371
where: short stacking energy: -406.612
Base-Backbone interact. energy: 2.025
local terms energy: -373.484201
where:
bonds (distance) C4'-P energy: -65.553
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -74.245
flat angles P-C4'-P energy: -58.037
tors. eta vs tors. theta energy: -112.049
Dist. restrs. and SS energy: 2.834 (S_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: 201
Temperature: 1.100000
Total energy: -1212.339898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.339898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.366176 (E_RNA)
where:
Base-Base interactions energy: -880.968
where: short stacking energy: -354.109
Base-Backbone interact. energy: 2.396
local terms energy: -334.793504
where:
bonds (distance) C4'-P energy: -65.703
bonds (distance) P-C4' energy: -50.964
flat angles C4'-P-C4' energy: -70.825
flat angles P-C4'-P energy: -49.880
tors. eta vs tors. theta energy: -97.422
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: 201
Temperature: 1.150000
Total energy: -1146.824889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.824889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.912244 (E_RNA)
where:
Base-Base interactions energy: -832.193
where: short stacking energy: -332.318
Base-Backbone interact. energy: 1.331
local terms energy: -323.050623
where:
bonds (distance) C4'-P energy: -72.881
bonds (distance) P-C4' energy: -56.471
flat angles C4'-P-C4' energy: -71.412
flat angles P-C4'-P energy: -37.215
tors. eta vs tors. theta energy: -85.073
Dist. restrs. and SS energy: 7.087 (S_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: 201
Temperature: 1.200000
Total energy: -1095.914595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.914595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.692745 (E_RNA)
where:
Base-Base interactions energy: -783.657
where: short stacking energy: -308.052
Base-Backbone interact. energy: 1.686
local terms energy: -328.721911
where:
bonds (distance) C4'-P energy: -62.411
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -74.968
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -88.082
Dist. restrs. and SS energy: 14.778 (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: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1060.127347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.127347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.063419 (E_RNA)
where:
Base-Base interactions energy: -757.358
where: short stacking energy: -299.161
Base-Backbone interact. energy: -2.434
local terms energy: -319.271321
where:
bonds (distance) C4'-P energy: -53.598
bonds (distance) P-C4' energy: -64.313
flat angles C4'-P-C4' energy: -73.436
flat angles P-C4'-P energy: -47.834
tors. eta vs tors. theta energy: -80.089
Dist. restrs. and SS energy: 18.936 (S_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: 201
Temperature: 1.300000
Total energy: -991.661880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.661880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.264947 (E_RNA)
where:
Base-Base interactions energy: -709.264
where: short stacking energy: -281.074
Base-Backbone interact. energy: -1.152
local terms energy: -291.849521
where:
bonds (distance) C4'-P energy: -52.762
bonds (distance) P-C4' energy: -65.711
flat angles C4'-P-C4' energy: -64.340
flat angles P-C4'-P energy: -37.980
tors. eta vs tors. theta energy: -71.057
Dist. restrs. and SS energy: 10.603 (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: 2
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -931.321225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.321225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.288584 (E_RNA)
where:
Base-Base interactions energy: -674.110
where: short stacking energy: -258.882
Base-Backbone interact. energy: 1.613
local terms energy: -268.792190
where:
bonds (distance) C4'-P energy: -53.917
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -64.109
flat angles P-C4'-P energy: -36.973
tors. eta vs tors. theta energy: -65.139
Dist. restrs. and SS energy: 9.967 (S_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: 202
Temperature: 0.900000
Total energy: -1359.572190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.572190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.552869 (E_RNA)
where:
Base-Base interactions energy: -974.268
where: short stacking energy: -372.344
Base-Backbone interact. energy: -1.889
local terms energy: -387.395462
where:
bonds (distance) C4'-P energy: -78.705
bonds (distance) P-C4' energy: -78.043
flat angles C4'-P-C4' energy: -78.676
flat angles P-C4'-P energy: -52.261
tors. eta vs tors. theta energy: -99.710
Dist. restrs. and SS energy: 3.981 (S_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: 202
Temperature: 0.950000
Total energy: -1325.424223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.424223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.477858 (E_RNA)
where:
Base-Base interactions energy: -974.983
where: short stacking energy: -394.103
Base-Backbone interact. energy: 0.130
local terms energy: -356.625187
where:
bonds (distance) C4'-P energy: -63.016
bonds (distance) P-C4' energy: -61.206
flat angles C4'-P-C4' energy: -76.177
flat angles P-C4'-P energy: -48.526
tors. eta vs tors. theta energy: -107.700
Dist. restrs. and SS energy: 6.054 (S_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: 202
Temperature: 1.000000
Total energy: -1315.680519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.680519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.224833 (E_RNA)
where:
Base-Base interactions energy: -948.328
where: short stacking energy: -395.437
Base-Backbone interact. energy: -0.589
local terms energy: -369.307556
where:
bonds (distance) C4'-P energy: -62.283
bonds (distance) P-C4' energy: -59.800
flat angles C4'-P-C4' energy: -81.839
flat angles P-C4'-P energy: -56.872
tors. eta vs tors. theta energy: -108.513
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: 4, replica: 6
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1272.008315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.008315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.834183 (E_RNA)
where:
Base-Base interactions energy: -898.511
where: short stacking energy: -353.795
Base-Backbone interact. energy: 0.865
local terms energy: -382.188096
where:
bonds (distance) C4'-P energy: -76.106
bonds (distance) P-C4' energy: -72.028
flat angles C4'-P-C4' energy: -88.853
flat angles P-C4'-P energy: -48.021
tors. eta vs tors. theta energy: -97.179
Dist. restrs. and SS energy: 7.826 (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: 202
Temperature: 1.100000
Total energy: -1223.087346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.087346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.507439 (E_RNA)
where:
Base-Base interactions energy: -894.584
where: short stacking energy: -347.784
Base-Backbone interact. energy: -0.990
local terms energy: -329.933482
where:
bonds (distance) C4'-P energy: -59.942
bonds (distance) P-C4' energy: -50.663
flat angles C4'-P-C4' energy: -76.683
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -96.414
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: 6, replica: 10
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1144.938689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.938689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.075847 (E_RNA)
where:
Base-Base interactions energy: -830.615
where: short stacking energy: -330.003
Base-Backbone interact. energy: 1.403
local terms energy: -321.863584
where:
bonds (distance) C4'-P energy: -44.641
bonds (distance) P-C4' energy: -71.007
flat angles C4'-P-C4' energy: -71.799
flat angles P-C4'-P energy: -44.189
tors. eta vs tors. theta energy: -90.226
Dist. restrs. and SS energy: 6.137 (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: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -1044.542908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.542908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.018186 (E_RNA)
where:
Base-Base interactions energy: -772.361
where: short stacking energy: -308.375
Base-Backbone interact. energy: -0.773
local terms energy: -290.884284
where:
bonds (distance) C4'-P energy: -44.638
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -54.424
flat angles P-C4'-P energy: -41.104
tors. eta vs tors. theta energy: -86.462
Dist. restrs. and SS energy: 19.475 (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: 1
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -1090.943844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.943844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.997862 (E_RNA)
where:
Base-Base interactions energy: -752.827
where: short stacking energy: -293.711
Base-Backbone interact. energy: -2.738
local terms energy: -343.432174
where:
bonds (distance) C4'-P energy: -63.706
bonds (distance) P-C4' energy: -61.288
flat angles C4'-P-C4' energy: -77.520
flat angles P-C4'-P energy: -50.518
tors. eta vs tors. theta energy: -90.400
Dist. restrs. and SS energy: 8.054 (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: 202
Temperature: 1.300000
Total energy: -993.014726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.014726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.751888 (E_RNA)
where:
Base-Base interactions energy: -728.153
where: short stacking energy: -293.783
Base-Backbone interact. energy: 0.921
local terms energy: -276.519616
where:
bonds (distance) C4'-P energy: -50.056
bonds (distance) P-C4' energy: -49.946
flat angles C4'-P-C4' energy: -66.935
flat angles P-C4'-P energy: -40.718
tors. eta vs tors. theta energy: -68.864
Dist. restrs. and SS energy: 10.737 (S_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: -966.356035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.356035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.975442 (E_RNA)
where:
Base-Base interactions energy: -722.117
where: short stacking energy: -276.986
Base-Backbone interact. energy: 2.612
local terms energy: -255.470552
where:
bonds (distance) C4'-P energy: -53.578
bonds (distance) P-C4' energy: -47.392
flat angles C4'-P-C4' energy: -53.359
flat angles P-C4'-P energy: -47.559
tors. eta vs tors. theta energy: -53.582
Dist. restrs. and SS energy: 8.619 (S_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: 203
Temperature: 0.900000
Total energy: -1358.386652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.386652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.954649 (E_RNA)
where:
Base-Base interactions energy: -987.258
where: short stacking energy: -379.176
Base-Backbone interact. energy: -2.352
local terms energy: -372.344202
where:
bonds (distance) C4'-P energy: -64.847
bonds (distance) P-C4' energy: -60.733
flat angles C4'-P-C4' energy: -88.415
flat angles P-C4'-P energy: -58.811
tors. eta vs tors. theta energy: -99.539
Dist. restrs. and SS energy: 3.568 (S_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: -1357.329426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.329426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.699075 (E_RNA)
where:
Base-Base interactions energy: -963.004
where: short stacking energy: -403.296
Base-Backbone interact. energy: -0.659
local terms energy: -397.036780
where:
bonds (distance) C4'-P energy: -73.345
bonds (distance) P-C4' energy: -69.030
flat angles C4'-P-C4' energy: -84.441
flat angles P-C4'-P energy: -58.052
tors. eta vs tors. theta energy: -112.169
Dist. restrs. and SS energy: 3.370 (S_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: 203
Temperature: 1.000000
Total energy: -1308.806946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.806946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.953016 (E_RNA)
where:
Base-Base interactions energy: -946.338
where: short stacking energy: -395.540
Base-Backbone interact. energy: -1.947
local terms energy: -365.667634
where:
bonds (distance) C4'-P energy: -76.996
bonds (distance) P-C4' energy: -48.812
flat angles C4'-P-C4' energy: -83.468
flat angles P-C4'-P energy: -47.436
tors. eta vs tors. theta energy: -108.955
Dist. restrs. and SS energy: 5.146 (S_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: 203
Temperature: 1.050000
Total energy: -1250.644038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.644038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.923064 (E_RNA)
where:
Base-Base interactions energy: -892.135
where: short stacking energy: -356.669
Base-Backbone interact. energy: -1.204
local terms energy: -358.584135
where:
bonds (distance) C4'-P energy: -63.808
bonds (distance) P-C4' energy: -68.314
flat angles C4'-P-C4' energy: -73.659
flat angles P-C4'-P energy: -49.065
tors. eta vs tors. theta energy: -103.737
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: 5, replica: 6
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1216.911941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.911941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.220474 (E_RNA)
where:
Base-Base interactions energy: -875.740
where: short stacking energy: -338.146
Base-Backbone interact. energy: 0.960
local terms energy: -347.440024
where:
bonds (distance) C4'-P energy: -69.042
bonds (distance) P-C4' energy: -66.425
flat angles C4'-P-C4' energy: -75.807
flat angles P-C4'-P energy: -52.729
tors. eta vs tors. theta energy: -83.438
Dist. restrs. and SS energy: 5.309 (S_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: 203
Temperature: 1.150000
Total energy: -1167.108795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.108795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.112430 (E_RNA)
where:
Base-Base interactions energy: -845.485
where: short stacking energy: -347.258
Base-Backbone interact. energy: -1.419
local terms energy: -327.207832
where:
bonds (distance) C4'-P energy: -54.086
bonds (distance) P-C4' energy: -66.557
flat angles C4'-P-C4' energy: -70.750
flat angles P-C4'-P energy: -27.301
tors. eta vs tors. theta energy: -108.515
Dist. restrs. and SS energy: 7.004 (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: 3
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -1007.937642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.937642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.908082 (E_RNA)
where:
Base-Base interactions energy: -721.558
where: short stacking energy: -269.684
Base-Backbone interact. energy: -2.165
local terms energy: -298.184875
where:
bonds (distance) C4'-P energy: -49.101
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -65.098
flat angles P-C4'-P energy: -39.819
tors. eta vs tors. theta energy: -77.843
Dist. restrs. and SS energy: 13.970 (S_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: 203
Temperature: 1.250000
Total energy: -1037.384733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.384733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.861511 (E_RNA)
where:
Base-Base interactions energy: -732.975
where: short stacking energy: -272.750
Base-Backbone interact. energy: 0.632
local terms energy: -313.519132
where:
bonds (distance) C4'-P energy: -61.646
bonds (distance) P-C4' energy: -68.360
flat angles C4'-P-C4' energy: -70.854
flat angles P-C4'-P energy: -38.952
tors. eta vs tors. theta energy: -73.708
Dist. restrs. and SS energy: 8.477 (S_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: 203
Temperature: 1.300000
Total energy: -1092.490052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.490052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.668776 (E_RNA)
where:
Base-Base interactions energy: -797.212
where: short stacking energy: -306.687
Base-Backbone interact. energy: 1.066
local terms energy: -303.522903
where:
bonds (distance) C4'-P energy: -63.627
bonds (distance) P-C4' energy: -53.737
flat angles C4'-P-C4' energy: -65.310
flat angles P-C4'-P energy: -40.831
tors. eta vs tors. theta energy: -80.017
Dist. restrs. and SS energy: 7.179 (S_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: -971.235897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.235897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.840987 (E_RNA)
where:
Base-Base interactions energy: -706.345
where: short stacking energy: -274.161
Base-Backbone interact. energy: -2.769
local terms energy: -274.727358
where:
bonds (distance) C4'-P energy: -47.953
bonds (distance) P-C4' energy: -62.380
flat angles C4'-P-C4' energy: -67.291
flat angles P-C4'-P energy: -36.111
tors. eta vs tors. theta energy: -60.993
Dist. restrs. and SS energy: 12.605 (S_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: 204
Temperature: 0.900000
Total energy: -1362.398514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.398514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.608061 (E_RNA)
where:
Base-Base interactions energy: -973.002
where: short stacking energy: -389.608
Base-Backbone interact. energy: -2.394
local terms energy: -391.211913
where:
bonds (distance) C4'-P energy: -70.681
bonds (distance) P-C4' energy: -74.889
flat angles C4'-P-C4' energy: -84.188
flat angles P-C4'-P energy: -55.850
tors. eta vs tors. theta energy: -105.604
Dist. restrs. and SS energy: 4.210 (S_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: 204
Temperature: 0.950000
Total energy: -1356.107176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.107176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.841537 (E_RNA)
where:
Base-Base interactions energy: -960.581
where: short stacking energy: -391.040
Base-Backbone interact. energy: -1.913
local terms energy: -396.348115
where:
bonds (distance) C4'-P energy: -69.440
bonds (distance) P-C4' energy: -80.536
flat angles C4'-P-C4' energy: -77.153
flat angles P-C4'-P energy: -57.590
tors. eta vs tors. theta energy: -111.628
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: 3, replica: 7
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1326.001242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.001242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.734103 (E_RNA)
where:
Base-Base interactions energy: -941.893
where: short stacking energy: -377.463
Base-Backbone interact. energy: -1.344
local terms energy: -386.496844
where:
bonds (distance) C4'-P energy: -67.815
bonds (distance) P-C4' energy: -72.071
flat angles C4'-P-C4' energy: -78.809
flat angles P-C4'-P energy: -58.366
tors. eta vs tors. theta energy: -109.436
Dist. restrs. and SS energy: 3.733 (S_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: 204
Temperature: 1.050000
Total energy: -1245.608819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.608819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.456467 (E_RNA)
where:
Base-Base interactions energy: -896.166
where: short stacking energy: -355.336
Base-Backbone interact. energy: 0.376
local terms energy: -351.666508
where:
bonds (distance) C4'-P energy: -60.032
bonds (distance) P-C4' energy: -69.172
flat angles C4'-P-C4' energy: -78.878
flat angles P-C4'-P energy: -38.824
tors. eta vs tors. theta energy: -104.760
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: 5, replica: 6
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1210.856245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.856245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.662128 (E_RNA)
where:
Base-Base interactions energy: -873.854
where: short stacking energy: -344.119
Base-Backbone interact. energy: 1.770
local terms energy: -346.577912
where:
bonds (distance) C4'-P energy: -61.877
bonds (distance) P-C4' energy: -68.386
flat angles C4'-P-C4' energy: -70.796
flat angles P-C4'-P energy: -51.776
tors. eta vs tors. theta energy: -93.743
Dist. restrs. and SS energy: 7.806 (S_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: -1176.788886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.788886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.111058 (E_RNA)
where:
Base-Base interactions energy: -840.678
where: short stacking energy: -336.363
Base-Backbone interact. energy: -1.433
local terms energy: -341.000182
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -53.141
flat angles C4'-P-C4' energy: -83.689
flat angles P-C4'-P energy: -47.314
tors. eta vs tors. theta energy: -95.836
Dist. restrs. and SS energy: 6.322 (S_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: 204
Temperature: 1.200000
Total energy: -1096.950319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.950319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.143124 (E_RNA)
where:
Base-Base interactions energy: -775.910
where: short stacking energy: -294.302
Base-Backbone interact. energy: -2.317
local terms energy: -321.916599
where:
bonds (distance) C4'-P energy: -57.691
bonds (distance) P-C4' energy: -59.734
flat angles C4'-P-C4' energy: -78.413
flat angles P-C4'-P energy: -51.111
tors. eta vs tors. theta energy: -74.969
Dist. restrs. and SS energy: 3.193 (S_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: 204
Temperature: 1.250000
Total energy: -986.063473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.063473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.842176 (E_RNA)
where:
Base-Base interactions energy: -709.607
where: short stacking energy: -273.042
Base-Backbone interact. energy: -0.744
local terms energy: -292.491084
where:
bonds (distance) C4'-P energy: -50.865
bonds (distance) P-C4' energy: -64.605
flat angles C4'-P-C4' energy: -66.733
flat angles P-C4'-P energy: -35.993
tors. eta vs tors. theta energy: -74.295
Dist. restrs. and SS energy: 16.779 (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: 1
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -1117.368967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.368967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.893582 (E_RNA)
where:
Base-Base interactions energy: -797.897
where: short stacking energy: -305.512
Base-Backbone interact. energy: -0.893
local terms energy: -326.104049
where:
bonds (distance) C4'-P energy: -61.121
bonds (distance) P-C4' energy: -63.020
flat angles C4'-P-C4' energy: -73.589
flat angles P-C4'-P energy: -36.655
tors. eta vs tors. theta energy: -91.719
Dist. restrs. and SS energy: 7.525 (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: 4
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -945.323258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.323258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.158156 (E_RNA)
where:
Base-Base interactions energy: -674.566
where: short stacking energy: -280.639
Base-Backbone interact. energy: 3.884
local terms energy: -297.476397
where:
bonds (distance) C4'-P energy: -62.232
bonds (distance) P-C4' energy: -62.913
flat angles C4'-P-C4' energy: -66.575
flat angles P-C4'-P energy: -46.546
tors. eta vs tors. theta energy: -59.211
Dist. restrs. and SS energy: 22.835 (S_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: 205
Temperature: 0.900000
Total energy: -1345.166525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.166525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.706424 (E_RNA)
where:
Base-Base interactions energy: -967.008
where: short stacking energy: -377.323
Base-Backbone interact. energy: -3.299
local terms energy: -379.398759
where:
bonds (distance) C4'-P energy: -67.211
bonds (distance) P-C4' energy: -71.624
flat angles C4'-P-C4' energy: -84.251
flat angles P-C4'-P energy: -56.037
tors. eta vs tors. theta energy: -100.276
Dist. restrs. and SS energy: 4.540 (S_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: 205
Temperature: 0.950000
Total energy: -1364.390098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.390098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.024658 (E_RNA)
where:
Base-Base interactions energy: -971.541
where: short stacking energy: -390.721
Base-Backbone interact. energy: -2.872
local terms energy: -392.611194
where:
bonds (distance) C4'-P energy: -66.527
bonds (distance) P-C4' energy: -75.533
flat angles C4'-P-C4' energy: -81.969
flat angles P-C4'-P energy: -53.716
tors. eta vs tors. theta energy: -114.867
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: 3, replica: 7
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1307.092942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.092942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.841178 (E_RNA)
where:
Base-Base interactions energy: -951.298
where: short stacking energy: -377.665
Base-Backbone interact. energy: -0.417
local terms energy: -362.125554
where:
bonds (distance) C4'-P energy: -66.233
bonds (distance) P-C4' energy: -63.013
flat angles C4'-P-C4' energy: -82.467
flat angles P-C4'-P energy: -43.558
tors. eta vs tors. theta energy: -106.854
Dist. restrs. and SS energy: 6.748 (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: 6
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1255.893416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.893416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.755161 (E_RNA)
where:
Base-Base interactions energy: -902.740
where: short stacking energy: -373.925
Base-Backbone interact. energy: 0.029
local terms energy: -360.043846
where:
bonds (distance) C4'-P energy: -61.318
bonds (distance) P-C4' energy: -63.719
flat angles C4'-P-C4' energy: -79.176
flat angles P-C4'-P energy: -52.310
tors. eta vs tors. theta energy: -103.520
Dist. restrs. and SS energy: 6.862 (S_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: 205
Temperature: 1.100000
Total energy: -1230.034892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.034892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.093863 (E_RNA)
where:
Base-Base interactions energy: -886.409
where: short stacking energy: -355.707
Base-Backbone interact. energy: -0.854
local terms energy: -347.830904
where:
bonds (distance) C4'-P energy: -50.962
bonds (distance) P-C4' energy: -65.161
flat angles C4'-P-C4' energy: -73.678
flat angles P-C4'-P energy: -53.762
tors. eta vs tors. theta energy: -104.268
Dist. restrs. and SS energy: 5.059 (S_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: -1173.985355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.985355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.110780 (E_RNA)
where:
Base-Base interactions energy: -845.620
where: short stacking energy: -350.383
Base-Backbone interact. energy: -1.612
local terms energy: -331.878730
where:
bonds (distance) C4'-P energy: -69.657
bonds (distance) P-C4' energy: -64.633
flat angles C4'-P-C4' energy: -76.445
flat angles P-C4'-P energy: -30.637
tors. eta vs tors. theta energy: -90.507
Dist. restrs. and SS energy: 5.125 (S_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: 205
Temperature: 1.200000
Total energy: -1070.900893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.900893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.720156 (E_RNA)
where:
Base-Base interactions energy: -783.191
where: short stacking energy: -294.072
Base-Backbone interact. energy: 3.129
local terms energy: -295.658231
where:
bonds (distance) C4'-P energy: -51.627
bonds (distance) P-C4' energy: -50.377
flat angles C4'-P-C4' energy: -71.978
flat angles P-C4'-P energy: -36.195
tors. eta vs tors. theta energy: -85.482
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: 8, replica: 1
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -1150.762031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.762031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.437470 (E_RNA)
where:
Base-Base interactions energy: -816.776
where: short stacking energy: -317.316
Base-Backbone interact. energy: -1.187
local terms energy: -342.474459
where:
bonds (distance) C4'-P energy: -58.829
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -76.956
flat angles P-C4'-P energy: -48.283
tors. eta vs tors. theta energy: -91.605
Dist. restrs. and SS energy: 9.675 (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: 3
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -978.409457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.409457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.586390 (E_RNA)
where:
Base-Base interactions energy: -716.639
where: short stacking energy: -278.571
Base-Backbone interact. energy: 1.015
local terms energy: -284.962715
where:
bonds (distance) C4'-P energy: -57.905
bonds (distance) P-C4' energy: -54.272
flat angles C4'-P-C4' energy: -72.108
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -75.336
Dist. restrs. and SS energy: 22.177 (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: 4
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -952.636986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.636986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.806827 (E_RNA)
where:
Base-Base interactions energy: -680.824
where: short stacking energy: -265.055
Base-Backbone interact. energy: 2.510
local terms energy: -293.492537
where:
bonds (distance) C4'-P energy: -48.869
bonds (distance) P-C4' energy: -64.175
flat angles C4'-P-C4' energy: -68.588
flat angles P-C4'-P energy: -41.211
tors. eta vs tors. theta energy: -70.649
Dist. restrs. and SS energy: 19.170 (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: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1382.660050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.660050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.181496 (E_RNA)
where:
Base-Base interactions energy: -993.364
where: short stacking energy: -404.641
Base-Backbone interact. energy: -2.095
local terms energy: -389.722916
where:
bonds (distance) C4'-P energy: -67.493
bonds (distance) P-C4' energy: -73.192
flat angles C4'-P-C4' energy: -86.460
flat angles P-C4'-P energy: -52.067
tors. eta vs tors. theta energy: -110.510
Dist. restrs. and SS energy: 2.521 (S_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: 206
Temperature: 0.950000
Total energy: -1320.432333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.432333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.696410 (E_RNA)
where:
Base-Base interactions energy: -952.698
where: short stacking energy: -372.845
Base-Backbone interact. energy: -1.365
local terms energy: -372.634131
where:
bonds (distance) C4'-P energy: -73.391
bonds (distance) P-C4' energy: -78.142
flat angles C4'-P-C4' energy: -75.222
flat angles P-C4'-P energy: -48.897
tors. eta vs tors. theta energy: -96.983
Dist. restrs. and SS energy: 6.264 (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: 7
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1315.376606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.376606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.743358 (E_RNA)
where:
Base-Base interactions energy: -951.657
where: short stacking energy: -378.359
Base-Backbone interact. energy: 0.681
local terms energy: -368.767348
where:
bonds (distance) C4'-P energy: -64.072
bonds (distance) P-C4' energy: -66.262
flat angles C4'-P-C4' energy: -72.579
flat angles P-C4'-P energy: -55.286
tors. eta vs tors. theta energy: -110.568
Dist. restrs. and SS energy: 4.367 (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: 6
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1250.940235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.940235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.851416 (E_RNA)
where:
Base-Base interactions energy: -915.130
where: short stacking energy: -348.203
Base-Backbone interact. energy: 8.806
local terms energy: -354.526755
where:
bonds (distance) C4'-P energy: -69.378
bonds (distance) P-C4' energy: -71.214
flat angles C4'-P-C4' energy: -71.902
flat angles P-C4'-P energy: -50.102
tors. eta vs tors. theta energy: -91.930
Dist. restrs. and SS energy: 9.911 (S_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: 206
Temperature: 1.100000
Total energy: -1220.241939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.241939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.600799 (E_RNA)
where:
Base-Base interactions energy: -881.506
where: short stacking energy: -376.232
Base-Backbone interact. energy: 3.035
local terms energy: -345.129679
where:
bonds (distance) C4'-P energy: -65.483
bonds (distance) P-C4' energy: -47.927
flat angles C4'-P-C4' energy: -78.618
flat angles P-C4'-P energy: -47.999
tors. eta vs tors. theta energy: -105.103
Dist. restrs. and SS energy: 3.359 (S_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: 206
Temperature: 1.150000
Total energy: -1159.730101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.730101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.753504 (E_RNA)
where:
Base-Base interactions energy: -844.141
where: short stacking energy: -341.717
Base-Backbone interact. energy: -0.627
local terms energy: -323.984671
where:
bonds (distance) C4'-P energy: -61.425
bonds (distance) P-C4' energy: -61.390
flat angles C4'-P-C4' energy: -71.722
flat angles P-C4'-P energy: -42.441
tors. eta vs tors. theta energy: -87.006
Dist. restrs. and SS energy: 9.023 (S_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: 206
Temperature: 1.200000
Total energy: -1176.637880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.637880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.930668 (E_RNA)
where:
Base-Base interactions energy: -844.091
where: short stacking energy: -326.128
Base-Backbone interact. energy: -1.191
local terms energy: -335.649324
where:
bonds (distance) C4'-P energy: -53.442
bonds (distance) P-C4' energy: -65.091
flat angles C4'-P-C4' energy: -76.374
flat angles P-C4'-P energy: -44.554
tors. eta vs tors. theta energy: -96.188
Dist. restrs. and SS energy: 4.293 (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: 2
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -1040.684846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.684846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.968564 (E_RNA)
where:
Base-Base interactions energy: -758.323
where: short stacking energy: -275.508
Base-Backbone interact. energy: -1.040
local terms energy: -288.605548
where:
bonds (distance) C4'-P energy: -57.801
bonds (distance) P-C4' energy: -55.454
flat angles C4'-P-C4' energy: -61.483
flat angles P-C4'-P energy: -37.484
tors. eta vs tors. theta energy: -76.383
Dist. restrs. and SS energy: 7.284 (S_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: 206
Temperature: 1.300000
Total energy: -990.855837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.631791 (E_RNA)
where:
Base-Base interactions energy: -723.259
where: short stacking energy: -272.737
Base-Backbone interact. energy: -2.474
local terms energy: -274.898718
where:
bonds (distance) C4'-P energy: -58.462
bonds (distance) P-C4' energy: -52.220
flat angles C4'-P-C4' energy: -61.911
flat angles P-C4'-P energy: -38.953
tors. eta vs tors. theta energy: -63.353
Dist. restrs. and SS energy: 9.776 (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: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -925.681548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.681548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.494460 (E_RNA)
where:
Base-Base interactions energy: -672.731
where: short stacking energy: -264.469
Base-Backbone interact. energy: 1.306
local terms energy: -274.069579
where:
bonds (distance) C4'-P energy: -51.614
bonds (distance) P-C4' energy: -61.421
flat angles C4'-P-C4' energy: -66.255
flat angles P-C4'-P energy: -31.475
tors. eta vs tors. theta energy: -63.304
Dist. restrs. and SS energy: 19.813 (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: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1384.022038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.022038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.933746 (E_RNA)
where:
Base-Base interactions energy: -986.710
where: short stacking energy: -406.564
Base-Backbone interact. energy: -2.028
local terms energy: -398.195488
where:
bonds (distance) C4'-P energy: -71.028
bonds (distance) P-C4' energy: -76.213
flat angles C4'-P-C4' energy: -78.261
flat angles P-C4'-P energy: -56.114
tors. eta vs tors. theta energy: -116.579
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: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1346.998227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.463837 (E_RNA)
where:
Base-Base interactions energy: -954.829
where: short stacking energy: -391.865
Base-Backbone interact. energy: -1.436
local terms energy: -399.198600
where:
bonds (distance) C4'-P energy: -72.202
bonds (distance) P-C4' energy: -82.542
flat angles C4'-P-C4' energy: -76.552
flat angles P-C4'-P energy: -61.071
tors. eta vs tors. theta energy: -106.832
Dist. restrs. and SS energy: 8.466 (S_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: 207
Temperature: 1.000000
Total energy: -1299.475323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.957920 (E_RNA)
where:
Base-Base interactions energy: -943.913
where: short stacking energy: -370.528
Base-Backbone interact. energy: -3.986
local terms energy: -355.058115
where:
bonds (distance) C4'-P energy: -63.989
bonds (distance) P-C4' energy: -63.677
flat angles C4'-P-C4' energy: -89.578
flat angles P-C4'-P energy: -45.432
tors. eta vs tors. theta energy: -92.381
Dist. restrs. and SS energy: 3.483 (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: 8
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1239.703374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.543349 (E_RNA)
where:
Base-Base interactions energy: -884.707
where: short stacking energy: -369.116
Base-Backbone interact. energy: -0.054
local terms energy: -358.781788
where:
bonds (distance) C4'-P energy: -71.645
bonds (distance) P-C4' energy: -57.579
flat angles C4'-P-C4' energy: -72.126
flat angles P-C4'-P energy: -53.950
tors. eta vs tors. theta energy: -103.481
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: 5, replica: 6
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1248.110708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.110708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.297325 (E_RNA)
where:
Base-Base interactions energy: -899.369
where: short stacking energy: -367.439
Base-Backbone interact. energy: -1.039
local terms energy: -353.889134
where:
bonds (distance) C4'-P energy: -66.313
bonds (distance) P-C4' energy: -70.532
flat angles C4'-P-C4' energy: -81.704
flat angles P-C4'-P energy: -43.026
tors. eta vs tors. theta energy: -92.314
Dist. restrs. and SS energy: 6.187 (S_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: 207
Temperature: 1.150000
Total energy: -1188.840414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.840414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.333631 (E_RNA)
where:
Base-Base interactions energy: -863.910
where: short stacking energy: -345.304
Base-Backbone interact. energy: 1.746
local terms energy: -333.169525
where:
bonds (distance) C4'-P energy: -56.977
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -71.558
flat angles P-C4'-P energy: -46.204
tors. eta vs tors. theta energy: -97.008
Dist. restrs. and SS energy: 6.493 (S_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: 207
Temperature: 1.200000
Total energy: -1117.950871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.950871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.472732 (E_RNA)
where:
Base-Base interactions energy: -776.547
where: short stacking energy: -295.665
Base-Backbone interact. energy: -0.850
local terms energy: -348.075159
where:
bonds (distance) C4'-P energy: -63.084
bonds (distance) P-C4' energy: -69.436
flat angles C4'-P-C4' energy: -73.915
flat angles P-C4'-P energy: -48.352
tors. eta vs tors. theta energy: -93.288
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: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1041.822356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.822356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.563156 (E_RNA)
where:
Base-Base interactions energy: -757.442
where: short stacking energy: -288.511
Base-Backbone interact. energy: -2.331
local terms energy: -290.789958
where:
bonds (distance) C4'-P energy: -50.663
bonds (distance) P-C4' energy: -68.388
flat angles C4'-P-C4' energy: -61.395
flat angles P-C4'-P energy: -33.792
tors. eta vs tors. theta energy: -76.551
Dist. restrs. and SS energy: 8.741 (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: 4
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -985.514253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.514253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.998488 (E_RNA)
where:
Base-Base interactions energy: -721.332
where: short stacking energy: -271.426
Base-Backbone interact. energy: -3.976
local terms energy: -269.690660
where:
bonds (distance) C4'-P energy: -50.578
bonds (distance) P-C4' energy: -60.893
flat angles C4'-P-C4' energy: -48.330
flat angles P-C4'-P energy: -37.262
tors. eta vs tors. theta energy: -72.628
Dist. restrs. and SS energy: 9.484 (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: 3
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -909.758165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.758165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.064296 (E_RNA)
where:
Base-Base interactions energy: -677.414
where: short stacking energy: -251.168
Base-Backbone interact. energy: 6.423
local terms energy: -262.073027
where:
bonds (distance) C4'-P energy: -52.525
bonds (distance) P-C4' energy: -40.226
flat angles C4'-P-C4' energy: -65.026
flat angles P-C4'-P energy: -38.606
tors. eta vs tors. theta energy: -65.689
Dist. restrs. and SS energy: 23.306 (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: 208
Temperature: 0.900000
Total energy: -1368.939406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.939406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.948725 (E_RNA)
where:
Base-Base interactions energy: -984.956
where: short stacking energy: -406.918
Base-Backbone interact. energy: 1.597
local terms energy: -388.589927
where:
bonds (distance) C4'-P energy: -73.536
bonds (distance) P-C4' energy: -64.232
flat angles C4'-P-C4' energy: -86.925
flat angles P-C4'-P energy: -56.783
tors. eta vs tors. theta energy: -107.114
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: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1344.209422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.209422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.415080 (E_RNA)
where:
Base-Base interactions energy: -953.583
where: short stacking energy: -388.307
Base-Backbone interact. energy: -2.331
local terms energy: -391.501640
where:
bonds (distance) C4'-P energy: -73.644
bonds (distance) P-C4' energy: -75.583
flat angles C4'-P-C4' energy: -77.168
flat angles P-C4'-P energy: -58.805
tors. eta vs tors. theta energy: -106.301
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: 3, replica: 9
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1281.385706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.385706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.663429 (E_RNA)
where:
Base-Base interactions energy: -938.560
where: short stacking energy: -354.280
Base-Backbone interact. energy: -2.291
local terms energy: -343.812652
where:
bonds (distance) C4'-P energy: -69.526
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -80.445
flat angles P-C4'-P energy: -47.294
tors. eta vs tors. theta energy: -88.733
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: 8
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1285.621881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.621881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.708712 (E_RNA)
where:
Base-Base interactions energy: -912.570
where: short stacking energy: -386.829
Base-Backbone interact. energy: -1.125
local terms energy: -378.014328
where:
bonds (distance) C4'-P energy: -64.053
bonds (distance) P-C4' energy: -84.128
flat angles C4'-P-C4' energy: -71.642
flat angles P-C4'-P energy: -52.700
tors. eta vs tors. theta energy: -105.491
Dist. restrs. and SS energy: 6.087 (S_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: 208
Temperature: 1.100000
Total energy: -1233.669642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.669642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.637272 (E_RNA)
where:
Base-Base interactions energy: -918.725
where: short stacking energy: -355.894
Base-Backbone interact. energy: -0.898
local terms energy: -322.014351
where:
bonds (distance) C4'-P energy: -53.415
bonds (distance) P-C4' energy: -63.990
flat angles C4'-P-C4' energy: -70.670
flat angles P-C4'-P energy: -38.282
tors. eta vs tors. theta energy: -95.658
Dist. restrs. and SS energy: 7.968 (S_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: 208
Temperature: 1.150000
Total energy: -1210.704979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.704979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.942415 (E_RNA)
where:
Base-Base interactions energy: -869.696
where: short stacking energy: -336.116
Base-Backbone interact. energy: 1.051
local terms energy: -345.297267
where:
bonds (distance) C4'-P energy: -64.735
bonds (distance) P-C4' energy: -65.347
flat angles C4'-P-C4' energy: -83.219
flat angles P-C4'-P energy: -40.217
tors. eta vs tors. theta energy: -91.779
Dist. restrs. and SS energy: 3.237 (S_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: 208
Temperature: 1.200000
Total energy: -1113.703114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.703114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.716390 (E_RNA)
where:
Base-Base interactions energy: -813.714
where: short stacking energy: -321.731
Base-Backbone interact. energy: -0.942
local terms energy: -307.060533
where:
bonds (distance) C4'-P energy: -52.782
bonds (distance) P-C4' energy: -59.512
flat angles C4'-P-C4' energy: -69.813
flat angles P-C4'-P energy: -42.146
tors. eta vs tors. theta energy: -82.807
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: 8, replica: 2
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -1042.257843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.301661 (E_RNA)
where:
Base-Base interactions energy: -748.551
where: short stacking energy: -296.080
Base-Backbone interact. energy: -2.275
local terms energy: -301.475390
where:
bonds (distance) C4'-P energy: -59.531
bonds (distance) P-C4' energy: -65.226
flat angles C4'-P-C4' energy: -69.472
flat angles P-C4'-P energy: -33.863
tors. eta vs tors. theta energy: -73.383
Dist. restrs. and SS energy: 10.044 (S_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: -987.785587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.785587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.187624 (E_RNA)
where:
Base-Base interactions energy: -707.060
where: short stacking energy: -258.913
Base-Backbone interact. energy: 4.434
local terms energy: -296.562044
where:
bonds (distance) C4'-P energy: -58.253
bonds (distance) P-C4' energy: -67.670
flat angles C4'-P-C4' energy: -63.238
flat angles P-C4'-P energy: -49.354
tors. eta vs tors. theta energy: -58.046
Dist. restrs. and SS energy: 11.402 (S_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: 208
Temperature: 1.350000
Total energy: -968.810106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.810106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.554661 (E_RNA)
where:
Base-Base interactions energy: -709.274
where: short stacking energy: -285.362
Base-Backbone interact. energy: 5.958
local terms energy: -281.238687
where:
bonds (distance) C4'-P energy: -53.761
bonds (distance) P-C4' energy: -61.442
flat angles C4'-P-C4' energy: -59.932
flat angles P-C4'-P energy: -35.712
tors. eta vs tors. theta energy: -70.392
Dist. restrs. and SS energy: 15.745 (S_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: 209
Temperature: 0.900000
Total energy: -1370.803079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.803079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.566560 (E_RNA)
where:
Base-Base interactions energy: -970.930
where: short stacking energy: -391.702
Base-Backbone interact. energy: -2.027
local terms energy: -400.610146
where:
bonds (distance) C4'-P energy: -71.885
bonds (distance) P-C4' energy: -72.307
flat angles C4'-P-C4' energy: -78.394
flat angles P-C4'-P energy: -66.907
tors. eta vs tors. theta energy: -111.117
Dist. restrs. and SS energy: 2.763 (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: 209
Temperature: 0.950000
Total energy: -1329.189611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.449212 (E_RNA)
where:
Base-Base interactions energy: -943.921
where: short stacking energy: -389.961
Base-Backbone interact. energy: -2.037
local terms energy: -386.491480
where:
bonds (distance) C4'-P energy: -72.144
bonds (distance) P-C4' energy: -68.769
flat angles C4'-P-C4' energy: -76.857
flat angles P-C4'-P energy: -57.803
tors. eta vs tors. theta energy: -110.918
Dist. restrs. and SS energy: 3.260 (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: 9
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1286.075046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.075046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.023581 (E_RNA)
where:
Base-Base interactions energy: -933.838
where: short stacking energy: -339.452
Base-Backbone interact. energy: -1.069
local terms energy: -355.117244
where:
bonds (distance) C4'-P energy: -68.402
bonds (distance) P-C4' energy: -64.998
flat angles C4'-P-C4' energy: -78.734
flat angles P-C4'-P energy: -51.703
tors. eta vs tors. theta energy: -91.280
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: 4, replica: 8
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1277.478437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.478437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.789920 (E_RNA)
where:
Base-Base interactions energy: -910.289
where: short stacking energy: -385.529
Base-Backbone interact. energy: 0.480
local terms energy: -372.980586
where:
bonds (distance) C4'-P energy: -72.438
bonds (distance) P-C4' energy: -68.776
flat angles C4'-P-C4' energy: -73.850
flat angles P-C4'-P energy: -51.259
tors. eta vs tors. theta energy: -106.657
Dist. restrs. and SS energy: 5.311 (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: 6
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1221.231418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.231418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.482251 (E_RNA)
where:
Base-Base interactions energy: -860.512
where: short stacking energy: -339.411
Base-Backbone interact. energy: 1.398
local terms energy: -370.368032
where:
bonds (distance) C4'-P energy: -65.221
bonds (distance) P-C4' energy: -74.226
flat angles C4'-P-C4' energy: -75.280
flat angles P-C4'-P energy: -55.526
tors. eta vs tors. theta energy: -100.115
Dist. restrs. and SS energy: 8.251 (S_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: 209
Temperature: 1.150000
Total energy: -1184.904476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.904476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.376139 (E_RNA)
where:
Base-Base interactions energy: -850.622
where: short stacking energy: -352.392
Base-Backbone interact. energy: 0.109
local terms energy: -339.863512
where:
bonds (distance) C4'-P energy: -65.641
bonds (distance) P-C4' energy: -62.482
flat angles C4'-P-C4' energy: -69.153
flat angles P-C4'-P energy: -43.454
tors. eta vs tors. theta energy: -99.133
Dist. restrs. and SS energy: 5.472 (S_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: 209
Temperature: 1.200000
Total energy: -1104.691124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.691124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.118846 (E_RNA)
where:
Base-Base interactions energy: -799.865
where: short stacking energy: -308.391
Base-Backbone interact. energy: -1.556
local terms energy: -310.697897
where:
bonds (distance) C4'-P energy: -46.216
bonds (distance) P-C4' energy: -73.497
flat angles C4'-P-C4' energy: -72.969
flat angles P-C4'-P energy: -32.217
tors. eta vs tors. theta energy: -85.798
Dist. restrs. and SS energy: 7.428 (S_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: 209
Temperature: 1.250000
Total energy: -1034.510138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.510138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.441037 (E_RNA)
where:
Base-Base interactions energy: -743.916
where: short stacking energy: -291.289
Base-Backbone interact. energy: 0.341
local terms energy: -298.865424
where:
bonds (distance) C4'-P energy: -54.679
bonds (distance) P-C4' energy: -70.944
flat angles C4'-P-C4' energy: -56.197
flat angles P-C4'-P energy: -41.883
tors. eta vs tors. theta energy: -75.162
Dist. restrs. and SS energy: 7.931 (S_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: -1016.366123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.366123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.410367 (E_RNA)
where:
Base-Base interactions energy: -735.633
where: short stacking energy: -279.246
Base-Backbone interact. energy: -0.540
local terms energy: -292.238037
where:
bonds (distance) C4'-P energy: -55.133
bonds (distance) P-C4' energy: -65.955
flat angles C4'-P-C4' energy: -67.475
flat angles P-C4'-P energy: -29.751
tors. eta vs tors. theta energy: -73.924
Dist. restrs. and SS energy: 12.044 (S_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: 209
Temperature: 1.350000
Total energy: -954.873491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.873491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.720601 (E_RNA)
where:
Base-Base interactions energy: -704.454
where: short stacking energy: -255.596
Base-Backbone interact. energy: -0.546
local terms energy: -263.721059
where:
bonds (distance) C4'-P energy: -39.457
bonds (distance) P-C4' energy: -62.015
flat angles C4'-P-C4' energy: -71.239
flat angles P-C4'-P energy: -31.473
tors. eta vs tors. theta energy: -59.537
Dist. restrs. and SS energy: 13.847 (S_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: 210
Temperature: 0.900000
Total energy: -1379.334375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.334375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.298497 (E_RNA)
where:
Base-Base interactions energy: -966.617
where: short stacking energy: -408.442
Base-Backbone interact. energy: -1.741
local terms energy: -413.940496
where:
bonds (distance) C4'-P energy: -74.169
bonds (distance) P-C4' energy: -69.713
flat angles C4'-P-C4' energy: -95.100
flat angles P-C4'-P energy: -54.800
tors. eta vs tors. theta energy: -120.159
Dist. restrs. and SS energy: 2.964 (S_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: 210
Temperature: 0.950000
Total energy: -1328.149488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.149488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.490395 (E_RNA)
where:
Base-Base interactions energy: -958.691
where: short stacking energy: -380.003
Base-Backbone interact. energy: -0.970
local terms energy: -370.828752
where:
bonds (distance) C4'-P energy: -65.822
bonds (distance) P-C4' energy: -71.236
flat angles C4'-P-C4' energy: -72.749
flat angles P-C4'-P energy: -53.851
tors. eta vs tors. theta energy: -107.171
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: 3, replica: 9
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1305.142970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.142970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.723579 (E_RNA)
where:
Base-Base interactions energy: -941.175
where: short stacking energy: -363.467
Base-Backbone interact. energy: -2.112
local terms energy: -365.436775
where:
bonds (distance) C4'-P energy: -74.925
bonds (distance) P-C4' energy: -65.300
flat angles C4'-P-C4' energy: -78.662
flat angles P-C4'-P energy: -53.076
tors. eta vs tors. theta energy: -93.474
Dist. restrs. and SS energy: 3.581 (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: 8
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1268.722703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.722703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.159852 (E_RNA)
where:
Base-Base interactions energy: -898.660
where: short stacking energy: -367.680
Base-Backbone interact. energy: 3.277
local terms energy: -377.776612
where:
bonds (distance) C4'-P energy: -70.741
bonds (distance) P-C4' energy: -68.059
flat angles C4'-P-C4' energy: -85.668
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -103.586
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: 5, replica: 6
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1231.076509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.076509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.042088 (E_RNA)
where:
Base-Base interactions energy: -888.009
where: short stacking energy: -349.886
Base-Backbone interact. energy: 0.392
local terms energy: -348.424709
where:
bonds (distance) C4'-P energy: -59.565
bonds (distance) P-C4' energy: -66.394
flat angles C4'-P-C4' energy: -81.935
flat angles P-C4'-P energy: -45.397
tors. eta vs tors. theta energy: -95.135
Dist. restrs. and SS energy: 4.966 (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: 1
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1214.169725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.169725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.462232 (E_RNA)
where:
Base-Base interactions energy: -881.083
where: short stacking energy: -323.480
Base-Backbone interact. energy: -0.976
local terms energy: -334.403801
where:
bonds (distance) C4'-P energy: -52.259
bonds (distance) P-C4' energy: -75.941
flat angles C4'-P-C4' energy: -70.017
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -88.510
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: 7, replica: 10
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1119.720382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.720382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.781068 (E_RNA)
where:
Base-Base interactions energy: -818.467
where: short stacking energy: -333.153
Base-Backbone interact. energy: 1.323
local terms energy: -311.636364
where:
bonds (distance) C4'-P energy: -53.565
bonds (distance) P-C4' energy: -59.716
flat angles C4'-P-C4' energy: -75.001
flat angles P-C4'-P energy: -31.851
tors. eta vs tors. theta energy: -91.503
Dist. restrs. and SS energy: 9.061 (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: 210
Temperature: 1.250000
Total energy: -1033.170247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.170247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.706650 (E_RNA)
where:
Base-Base interactions energy: -715.027
where: short stacking energy: -295.417
Base-Backbone interact. energy: 0.815
local terms energy: -331.495442
where:
bonds (distance) C4'-P energy: -63.506
bonds (distance) P-C4' energy: -70.626
flat angles C4'-P-C4' energy: -66.857
flat angles P-C4'-P energy: -41.577
tors. eta vs tors. theta energy: -88.929
Dist. restrs. and SS energy: 12.536 (S_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: -944.188122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.188122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.453807 (E_RNA)
where:
Base-Base interactions energy: -693.615
where: short stacking energy: -254.631
Base-Backbone interact. energy: 6.182
local terms energy: -267.020759
where:
bonds (distance) C4'-P energy: -49.674
bonds (distance) P-C4' energy: -70.832
flat angles C4'-P-C4' energy: -59.162
flat angles P-C4'-P energy: -30.071
tors. eta vs tors. theta energy: -57.282
Dist. restrs. and SS energy: 10.266 (S_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: 210
Temperature: 1.350000
Total energy: -908.650166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.650166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.833990 (E_RNA)
where:
Base-Base interactions energy: -651.118
where: short stacking energy: -248.194
Base-Backbone interact. energy: -1.619
local terms energy: -276.097449
where:
bonds (distance) C4'-P energy: -66.046
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -53.858
flat angles P-C4'-P energy: -30.596
tors. eta vs tors. theta energy: -63.674
Dist. restrs. and SS energy: 20.184 (S_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: 211
Temperature: 0.900000
Total energy: -1369.715322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.715322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.671845 (E_RNA)
where:
Base-Base interactions energy: -972.777
where: short stacking energy: -408.195
Base-Backbone interact. energy: -1.361
local terms energy: -398.533780
where:
bonds (distance) C4'-P energy: -69.234
bonds (distance) P-C4' energy: -76.209
flat angles C4'-P-C4' energy: -85.722
flat angles P-C4'-P energy: -56.834
tors. eta vs tors. theta energy: -110.534
Dist. restrs. and SS energy: 2.957 (S_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: 211
Temperature: 0.950000
Total energy: -1315.136170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.136170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.463079 (E_RNA)
where:
Base-Base interactions energy: -948.253
where: short stacking energy: -360.904
Base-Backbone interact. energy: -1.461
local terms energy: -368.748449
where:
bonds (distance) C4'-P energy: -64.025
bonds (distance) P-C4' energy: -64.620
flat angles C4'-P-C4' energy: -80.211
flat angles P-C4'-P energy: -63.528
tors. eta vs tors. theta energy: -96.364
Dist. restrs. and SS energy: 3.327 (S_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: 211
Temperature: 1.000000
Total energy: -1295.419865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.419865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.238214 (E_RNA)
where:
Base-Base interactions energy: -930.515
where: short stacking energy: -370.495
Base-Backbone interact. energy: -1.932
local terms energy: -365.791035
where:
bonds (distance) C4'-P energy: -66.772
bonds (distance) P-C4' energy: -63.077
flat angles C4'-P-C4' energy: -77.777
flat angles P-C4'-P energy: -56.925
tors. eta vs tors. theta energy: -101.239
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: 4, replica: 8
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1254.796978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.742418 (E_RNA)
where:
Base-Base interactions energy: -911.921
where: short stacking energy: -370.958
Base-Backbone interact. energy: 2.470
local terms energy: -349.291943
where:
bonds (distance) C4'-P energy: -61.423
bonds (distance) P-C4' energy: -59.885
flat angles C4'-P-C4' energy: -73.933
flat angles P-C4'-P energy: -52.940
tors. eta vs tors. theta energy: -101.111
Dist. restrs. and SS energy: 3.945 (S_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: 211
Temperature: 1.100000
Total energy: -1220.392837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.392837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.664052 (E_RNA)
where:
Base-Base interactions energy: -893.072
where: short stacking energy: -333.535
Base-Backbone interact. energy: 3.347
local terms energy: -337.939652
where:
bonds (distance) C4'-P energy: -72.903
bonds (distance) P-C4' energy: -61.491
flat angles C4'-P-C4' energy: -63.484
flat angles P-C4'-P energy: -53.214
tors. eta vs tors. theta energy: -86.847
Dist. restrs. and SS energy: 7.271 (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: 1
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1190.258790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.258790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.867738 (E_RNA)
where:
Base-Base interactions energy: -855.452
where: short stacking energy: -338.630
Base-Backbone interact. energy: -1.006
local terms energy: -338.410384
where:
bonds (distance) C4'-P energy: -54.170
bonds (distance) P-C4' energy: -67.026
flat angles C4'-P-C4' energy: -74.236
flat angles P-C4'-P energy: -49.438
tors. eta vs tors. theta energy: -93.541
Dist. restrs. and SS energy: 4.609 (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: 10
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1113.574305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.574305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.225145 (E_RNA)
where:
Base-Base interactions energy: -817.466
where: short stacking energy: -324.817
Base-Backbone interact. energy: 1.745
local terms energy: -305.504906
where:
bonds (distance) C4'-P energy: -52.343
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -62.947
flat angles P-C4'-P energy: -36.108
tors. eta vs tors. theta energy: -96.032
Dist. restrs. and SS energy: 7.651 (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: 211
Temperature: 1.250000
Total energy: -976.456920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.456920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.785057 (E_RNA)
where:
Base-Base interactions energy: -707.552
where: short stacking energy: -266.525
Base-Backbone interact. energy: 2.128
local terms energy: -282.361911
where:
bonds (distance) C4'-P energy: -44.547
bonds (distance) P-C4' energy: -65.578
flat angles C4'-P-C4' energy: -64.332
flat angles P-C4'-P energy: -43.280
tors. eta vs tors. theta energy: -64.625
Dist. restrs. and SS energy: 11.328 (S_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: 211
Temperature: 1.300000
Total energy: -1001.592826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.592826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.032781 (E_RNA)
where:
Base-Base interactions energy: -721.089
where: short stacking energy: -268.115
Base-Backbone interact. energy: -0.222
local terms energy: -289.721106
where:
bonds (distance) C4'-P energy: -65.018
bonds (distance) P-C4' energy: -51.619
flat angles C4'-P-C4' energy: -60.277
flat angles P-C4'-P energy: -50.620
tors. eta vs tors. theta energy: -62.187
Dist. restrs. and SS energy: 9.440 (S_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: 211
Temperature: 1.350000
Total energy: -935.552944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.552944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.817124 (E_RNA)
where:
Base-Base interactions energy: -689.727
where: short stacking energy: -251.506
Base-Backbone interact. energy: -2.028
local terms energy: -259.062271
where:
bonds (distance) C4'-P energy: -46.665
bonds (distance) P-C4' energy: -43.284
flat angles C4'-P-C4' energy: -63.944
flat angles P-C4'-P energy: -40.492
tors. eta vs tors. theta energy: -64.677
Dist. restrs. and SS energy: 15.264 (S_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: 212
Temperature: 0.900000
Total energy: -1385.113037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.113037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.638852 (E_RNA)
where:
Base-Base interactions energy: -983.627
where: short stacking energy: -408.969
Base-Backbone interact. energy: -1.639
local terms energy: -402.372504
where:
bonds (distance) C4'-P energy: -76.575
bonds (distance) P-C4' energy: -72.168
flat angles C4'-P-C4' energy: -78.352
flat angles P-C4'-P energy: -60.184
tors. eta vs tors. theta energy: -115.093
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: 2, replica: 9
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1313.692659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.692659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.858200 (E_RNA)
where:
Base-Base interactions energy: -940.971
where: short stacking energy: -375.036
Base-Backbone interact. energy: -1.197
local terms energy: -374.689996
where:
bonds (distance) C4'-P energy: -71.331
bonds (distance) P-C4' energy: -77.807
flat angles C4'-P-C4' energy: -79.905
flat angles P-C4'-P energy: -52.100
tors. eta vs tors. theta energy: -93.547
Dist. restrs. and SS energy: 3.166 (S_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: 212
Temperature: 1.000000
Total energy: -1323.378969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.378969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.237950 (E_RNA)
where:
Base-Base interactions energy: -939.415
where: short stacking energy: -392.107
Base-Backbone interact. energy: -1.475
local terms energy: -387.347384
where:
bonds (distance) C4'-P energy: -74.608
bonds (distance) P-C4' energy: -69.707
flat angles C4'-P-C4' energy: -81.938
flat angles P-C4'-P energy: -51.751
tors. eta vs tors. theta energy: -109.342
Dist. restrs. and SS energy: 4.859 (S_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: 212
Temperature: 1.050000
Total energy: -1275.912317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.912317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.610010 (E_RNA)
where:
Base-Base interactions energy: -900.991
where: short stacking energy: -364.784
Base-Backbone interact. energy: 3.099
local terms energy: -381.717746
where:
bonds (distance) C4'-P energy: -71.989
bonds (distance) P-C4' energy: -71.594
flat angles C4'-P-C4' energy: -79.556
flat angles P-C4'-P energy: -50.993
tors. eta vs tors. theta energy: -107.586
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: 5, replica: 6
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1218.844719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.127754 (E_RNA)
where:
Base-Base interactions energy: -886.920
where: short stacking energy: -353.300
Base-Backbone interact. energy: 1.166
local terms energy: -342.374098
where:
bonds (distance) C4'-P energy: -61.373
bonds (distance) P-C4' energy: -60.933
flat angles C4'-P-C4' energy: -77.627
flat angles P-C4'-P energy: -43.564
tors. eta vs tors. theta energy: -98.877
Dist. restrs. and SS energy: 9.283 (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: 1
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1203.707375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.707375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.301896 (E_RNA)
where:
Base-Base interactions energy: -866.244
where: short stacking energy: -323.179
Base-Backbone interact. energy: -1.178
local terms energy: -340.879982
where:
bonds (distance) C4'-P energy: -63.576
bonds (distance) P-C4' energy: -58.032
flat angles C4'-P-C4' energy: -71.349
flat angles P-C4'-P energy: -56.310
tors. eta vs tors. theta energy: -91.614
Dist. restrs. and SS energy: 4.595 (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: 10
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -1092.818555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.818555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.786559 (E_RNA)
where:
Base-Base interactions energy: -797.075
where: short stacking energy: -302.210
Base-Backbone interact. energy: 1.657
local terms energy: -303.368984
where:
bonds (distance) C4'-P energy: -51.435
bonds (distance) P-C4' energy: -59.128
flat angles C4'-P-C4' energy: -70.249
flat angles P-C4'-P energy: -35.888
tors. eta vs tors. theta energy: -86.669
Dist. restrs. and SS energy: 5.968 (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: 212
Temperature: 1.250000
Total energy: -1042.084237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.084237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.346313 (E_RNA)
where:
Base-Base interactions energy: -746.168
where: short stacking energy: -296.516
Base-Backbone interact. energy: 0.714
local terms energy: -309.892907
where:
bonds (distance) C4'-P energy: -57.079
bonds (distance) P-C4' energy: -73.506
flat angles C4'-P-C4' energy: -66.272
flat angles P-C4'-P energy: -45.591
tors. eta vs tors. theta energy: -67.445
Dist. restrs. and SS energy: 13.262 (S_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: 212
Temperature: 1.300000
Total energy: -1041.558149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.558149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.774224 (E_RNA)
where:
Base-Base interactions energy: -735.213
where: short stacking energy: -281.295
Base-Backbone interact. energy: -0.847
local terms energy: -312.713415
where:
bonds (distance) C4'-P energy: -65.301
bonds (distance) P-C4' energy: -55.253
flat angles C4'-P-C4' energy: -66.682
flat angles P-C4'-P energy: -45.132
tors. eta vs tors. theta energy: -80.345
Dist. restrs. and SS energy: 7.216 (S_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: 212
Temperature: 1.350000
Total energy: -913.169329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.169329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.950805 (E_RNA)
where:
Base-Base interactions energy: -673.390
where: short stacking energy: -272.156
Base-Backbone interact. energy: -3.629
local terms energy: -259.931986
where:
bonds (distance) C4'-P energy: -46.217
bonds (distance) P-C4' energy: -40.979
flat angles C4'-P-C4' energy: -66.075
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -61.528
Dist. restrs. and SS energy: 23.781 (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: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1396.108083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.108083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.906853 (E_RNA)
where:
Base-Base interactions energy: -995.652
where: short stacking energy: -408.880
Base-Backbone interact. energy: 2.534
local terms energy: -405.788527
where:
bonds (distance) C4'-P energy: -63.872
bonds (distance) P-C4' energy: -70.769
flat angles C4'-P-C4' energy: -88.511
flat angles P-C4'-P energy: -60.276
tors. eta vs tors. theta energy: -122.361
Dist. restrs. and SS energy: 2.799 (S_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: 213
Temperature: 0.950000
Total energy: -1327.073645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.073645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.882831 (E_RNA)
where:
Base-Base interactions energy: -959.204
where: short stacking energy: -360.693
Base-Backbone interact. energy: -2.907
local terms energy: -367.771694
where:
bonds (distance) C4'-P energy: -68.082
bonds (distance) P-C4' energy: -67.333
flat angles C4'-P-C4' energy: -81.818
flat angles P-C4'-P energy: -49.623
tors. eta vs tors. theta energy: -100.917
Dist. restrs. and SS energy: 2.809 (S_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: 213
Temperature: 1.000000
Total energy: -1298.424672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.424672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.674694 (E_RNA)
where:
Base-Base interactions energy: -934.934
where: short stacking energy: -368.100
Base-Backbone interact. energy: -3.177
local terms energy: -363.563228
where:
bonds (distance) C4'-P energy: -64.771
bonds (distance) P-C4' energy: -69.402
flat angles C4'-P-C4' energy: -73.928
flat angles P-C4'-P energy: -50.905
tors. eta vs tors. theta energy: -104.558
Dist. restrs. and SS energy: 3.250 (S_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: 213
Temperature: 1.050000
Total energy: -1266.445712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.445712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.885142 (E_RNA)
where:
Base-Base interactions energy: -905.204
where: short stacking energy: -378.393
Base-Backbone interact. energy: -0.946
local terms energy: -363.736106
where:
bonds (distance) C4'-P energy: -68.222
bonds (distance) P-C4' energy: -63.694
flat angles C4'-P-C4' energy: -76.017
flat angles P-C4'-P energy: -48.861
tors. eta vs tors. theta energy: -106.942
Dist. restrs. and SS energy: 3.439 (S_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: 213
Temperature: 1.100000
Total energy: -1256.039847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.039847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.328681 (E_RNA)
where:
Base-Base interactions energy: -916.012
where: short stacking energy: -378.750
Base-Backbone interact. energy: 1.309
local terms energy: -348.626175
where:
bonds (distance) C4'-P energy: -57.236
bonds (distance) P-C4' energy: -56.059
flat angles C4'-P-C4' energy: -79.508
flat angles P-C4'-P energy: -52.676
tors. eta vs tors. theta energy: -103.147
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: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -1203.621602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.621602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.235734 (E_RNA)
where:
Base-Base interactions energy: -871.385
where: short stacking energy: -356.868
Base-Backbone interact. energy: -1.697
local terms energy: -337.153956
where:
bonds (distance) C4'-P energy: -66.529
bonds (distance) P-C4' energy: -57.077
flat angles C4'-P-C4' energy: -73.823
flat angles P-C4'-P energy: -48.875
tors. eta vs tors. theta energy: -90.850
Dist. restrs. and SS energy: 6.614 (S_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: 213
Temperature: 1.200000
Total energy: -1108.594948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.594948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.268677 (E_RNA)
where:
Base-Base interactions energy: -807.058
where: short stacking energy: -336.738
Base-Backbone interact. energy: -0.325
local terms energy: -308.885326
where:
bonds (distance) C4'-P energy: -67.216
bonds (distance) P-C4' energy: -57.199
flat angles C4'-P-C4' energy: -62.074
flat angles P-C4'-P energy: -30.213
tors. eta vs tors. theta energy: -92.182
Dist. restrs. and SS energy: 7.674 (S_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: 213
Temperature: 1.250000
Total energy: -1039.456503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.456503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.704310 (E_RNA)
where:
Base-Base interactions energy: -724.287
where: short stacking energy: -282.307
Base-Backbone interact. energy: 0.803
local terms energy: -326.220217
where:
bonds (distance) C4'-P energy: -74.006
bonds (distance) P-C4' energy: -55.650
flat angles C4'-P-C4' energy: -64.338
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -85.105
Dist. restrs. and SS energy: 10.248 (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: 213
Temperature: 1.300000
Total energy: -945.190722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.190722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.671868 (E_RNA)
where:
Base-Base interactions energy: -669.018
where: short stacking energy: -246.427
Base-Backbone interact. energy: 5.283
local terms energy: -292.936986
where:
bonds (distance) C4'-P energy: -61.917
bonds (distance) P-C4' energy: -64.379
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -40.914
tors. eta vs tors. theta energy: -55.778
Dist. restrs. and SS energy: 11.481 (S_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: 213
Temperature: 1.350000
Total energy: -949.526529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.526529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.303050 (E_RNA)
where:
Base-Base interactions energy: -697.911
where: short stacking energy: -260.838
Base-Backbone interact. energy: 0.579
local terms energy: -267.971230
where:
bonds (distance) C4'-P energy: -45.382
bonds (distance) P-C4' energy: -58.003
flat angles C4'-P-C4' energy: -60.029
flat angles P-C4'-P energy: -30.182
tors. eta vs tors. theta energy: -74.376
Dist. restrs. and SS energy: 15.777 (S_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: 214
Temperature: 0.900000
Total energy: -1380.295730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.295730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.005149 (E_RNA)
where:
Base-Base interactions energy: -1012.915
where: short stacking energy: -396.271
Base-Backbone interact. energy: 6.652
local terms energy: -376.741882
where:
bonds (distance) C4'-P energy: -65.988
bonds (distance) P-C4' energy: -58.344
flat angles C4'-P-C4' energy: -80.150
flat angles P-C4'-P energy: -59.991
tors. eta vs tors. theta energy: -112.269
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: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1318.760985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.043071 (E_RNA)
where:
Base-Base interactions energy: -944.392
where: short stacking energy: -358.772
Base-Backbone interact. energy: -1.461
local terms energy: -377.189587
where:
bonds (distance) C4'-P energy: -63.484
bonds (distance) P-C4' energy: -74.508
flat angles C4'-P-C4' energy: -83.786
flat angles P-C4'-P energy: -59.330
tors. eta vs tors. theta energy: -96.082
Dist. restrs. and SS energy: 4.282 (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: 7
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1282.925683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.925683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.049324 (E_RNA)
where:
Base-Base interactions energy: -936.340
where: short stacking energy: -377.450
Base-Backbone interact. energy: -1.004
local terms energy: -353.705355
where:
bonds (distance) C4'-P energy: -71.709
bonds (distance) P-C4' energy: -60.054
flat angles C4'-P-C4' energy: -68.770
flat angles P-C4'-P energy: -50.001
tors. eta vs tors. theta energy: -103.171
Dist. restrs. and SS energy: 8.124 (S_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: 214
Temperature: 1.050000
Total energy: -1256.026080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.026080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.290374 (E_RNA)
where:
Base-Base interactions energy: -896.611
where: short stacking energy: -370.610
Base-Backbone interact. energy: 0.366
local terms energy: -365.045573
where:
bonds (distance) C4'-P energy: -68.006
bonds (distance) P-C4' energy: -63.106
flat angles C4'-P-C4' energy: -76.700
flat angles P-C4'-P energy: -49.239
tors. eta vs tors. theta energy: -107.995
Dist. restrs. and SS energy: 5.264 (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: 214
Temperature: 1.100000
Total energy: -1232.565694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.565694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.050099 (E_RNA)
where:
Base-Base interactions energy: -891.517
where: short stacking energy: -365.264
Base-Backbone interact. energy: -1.976
local terms energy: -343.557156
where:
bonds (distance) C4'-P energy: -61.216
bonds (distance) P-C4' energy: -55.677
flat angles C4'-P-C4' energy: -75.077
flat angles P-C4'-P energy: -46.702
tors. eta vs tors. theta energy: -104.886
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: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1206.995199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.995199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.057133 (E_RNA)
where:
Base-Base interactions energy: -882.968
where: short stacking energy: -335.807
Base-Backbone interact. energy: -0.530
local terms energy: -328.558864
where:
bonds (distance) C4'-P energy: -65.267
bonds (distance) P-C4' energy: -56.602
flat angles C4'-P-C4' energy: -68.749
flat angles P-C4'-P energy: -48.556
tors. eta vs tors. theta energy: -89.386
Dist. restrs. and SS energy: 5.062 (S_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: 214
Temperature: 1.200000
Total energy: -1106.082443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.082443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.967540 (E_RNA)
where:
Base-Base interactions energy: -786.528
where: short stacking energy: -313.056
Base-Backbone interact. energy: 5.737
local terms energy: -335.176504
where:
bonds (distance) C4'-P energy: -64.354
bonds (distance) P-C4' energy: -60.542
flat angles C4'-P-C4' energy: -75.048
flat angles P-C4'-P energy: -47.031
tors. eta vs tors. theta energy: -88.202
Dist. restrs. and SS energy: 9.885 (S_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: 214
Temperature: 1.250000
Total energy: -1056.995868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.608143 (E_RNA)
where:
Base-Base interactions energy: -754.080
where: short stacking energy: -301.945
Base-Backbone interact. energy: -2.076
local terms energy: -309.451359
where:
bonds (distance) C4'-P energy: -62.818
bonds (distance) P-C4' energy: -56.122
flat angles C4'-P-C4' energy: -61.080
flat angles P-C4'-P energy: -43.599
tors. eta vs tors. theta energy: -85.832
Dist. restrs. and SS energy: 8.612 (S_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: -960.290867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.290867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.515253 (E_RNA)
where:
Base-Base interactions energy: -692.281
where: short stacking energy: -260.955
Base-Backbone interact. energy: 1.318
local terms energy: -291.552956
where:
bonds (distance) C4'-P energy: -53.586
bonds (distance) P-C4' energy: -70.731
flat angles C4'-P-C4' energy: -59.126
flat angles P-C4'-P energy: -43.976
tors. eta vs tors. theta energy: -64.134
Dist. restrs. and SS energy: 22.224 (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: 3
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -925.152785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.152785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.321162 (E_RNA)
where:
Base-Base interactions energy: -675.510
where: short stacking energy: -269.088
Base-Backbone interact. energy: -1.247
local terms energy: -264.564506
where:
bonds (distance) C4'-P energy: -49.794
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -59.556
flat angles P-C4'-P energy: -26.873
tors. eta vs tors. theta energy: -71.665
Dist. restrs. and SS energy: 16.168 (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: 215
Temperature: 0.900000
Total energy: -1400.050155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.050155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.862391 (E_RNA)
where:
Base-Base interactions energy: -1000.949
where: short stacking energy: -420.103
Base-Backbone interact. energy: -2.684
local terms energy: -399.229488
where:
bonds (distance) C4'-P energy: -68.684
bonds (distance) P-C4' energy: -78.755
flat angles C4'-P-C4' energy: -81.922
flat angles P-C4'-P energy: -52.173
tors. eta vs tors. theta energy: -117.696
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: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1325.555552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.555552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.030728 (E_RNA)
where:
Base-Base interactions energy: -950.934
where: short stacking energy: -382.186
Base-Backbone interact. energy: -0.551
local terms energy: -378.545788
where:
bonds (distance) C4'-P energy: -68.029
bonds (distance) P-C4' energy: -66.794
flat angles C4'-P-C4' energy: -74.408
flat angles P-C4'-P energy: -63.479
tors. eta vs tors. theta energy: -105.836
Dist. restrs. and SS energy: 4.475 (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: 9
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1298.796268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.796268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.282326 (E_RNA)
where:
Base-Base interactions energy: -932.823
where: short stacking energy: -370.859
Base-Backbone interact. energy: -0.699
local terms energy: -370.760210
where:
bonds (distance) C4'-P energy: -58.094
bonds (distance) P-C4' energy: -74.506
flat angles C4'-P-C4' energy: -82.989
flat angles P-C4'-P energy: -59.212
tors. eta vs tors. theta energy: -95.959
Dist. restrs. and SS energy: 5.486 (S_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: 215
Temperature: 1.050000
Total energy: -1250.994662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.994662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.312191 (E_RNA)
where:
Base-Base interactions energy: -916.439
where: short stacking energy: -347.541
Base-Backbone interact. energy: -1.286
local terms energy: -334.588168
where:
bonds (distance) C4'-P energy: -57.506
bonds (distance) P-C4' energy: -56.502
flat angles C4'-P-C4' energy: -82.125
flat angles P-C4'-P energy: -40.493
tors. eta vs tors. theta energy: -97.961
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: 8
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1221.731129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.731129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.960640 (E_RNA)
where:
Base-Base interactions energy: -876.894
where: short stacking energy: -364.883
Base-Backbone interact. energy: 1.674
local terms energy: -348.739815
where:
bonds (distance) C4'-P energy: -48.663
bonds (distance) P-C4' energy: -60.377
flat angles C4'-P-C4' energy: -78.532
flat angles P-C4'-P energy: -55.918
tors. eta vs tors. theta energy: -105.249
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: 6, replica: 6
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1192.421119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.139134 (E_RNA)
where:
Base-Base interactions energy: -864.012
where: short stacking energy: -352.021
Base-Backbone interact. energy: 1.780
local terms energy: -339.907030
where:
bonds (distance) C4'-P energy: -62.762
bonds (distance) P-C4' energy: -62.553
flat angles C4'-P-C4' energy: -66.604
flat angles P-C4'-P energy: -51.736
tors. eta vs tors. theta energy: -96.251
Dist. restrs. and SS energy: 9.718 (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: 10
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -1068.204050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.204050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.764007 (E_RNA)
where:
Base-Base interactions energy: -775.777
where: short stacking energy: -295.655
Base-Backbone interact. energy: -1.075
local terms energy: -300.912443
where:
bonds (distance) C4'-P energy: -58.311
bonds (distance) P-C4' energy: -55.339
flat angles C4'-P-C4' energy: -73.778
flat angles P-C4'-P energy: -35.941
tors. eta vs tors. theta energy: -77.543
Dist. restrs. and SS energy: 9.560 (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: 215
Temperature: 1.250000
Total energy: -1029.337720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.337720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.170190 (E_RNA)
where:
Base-Base interactions energy: -749.491
where: short stacking energy: -284.564
Base-Backbone interact. energy: 4.559
local terms energy: -295.238419
where:
bonds (distance) C4'-P energy: -41.174
bonds (distance) P-C4' energy: -63.915
flat angles C4'-P-C4' energy: -60.028
flat angles P-C4'-P energy: -50.593
tors. eta vs tors. theta energy: -79.528
Dist. restrs. and SS energy: 10.832 (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: 4
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -968.861709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.861709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.703807 (E_RNA)
where:
Base-Base interactions energy: -709.572
where: short stacking energy: -267.843
Base-Backbone interact. energy: 0.319
local terms energy: -277.450605
where:
bonds (distance) C4'-P energy: -57.399
bonds (distance) P-C4' energy: -57.272
flat angles C4'-P-C4' energy: -68.312
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -68.108
Dist. restrs. and SS energy: 17.842 (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: 215
Temperature: 1.350000
Total energy: -927.099126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.099126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.224338 (E_RNA)
where:
Base-Base interactions energy: -666.010
where: short stacking energy: -258.942
Base-Backbone interact. energy: 5.365
local terms energy: -285.579203
where:
bonds (distance) C4'-P energy: -49.665
bonds (distance) P-C4' energy: -70.038
flat angles C4'-P-C4' energy: -67.915
flat angles P-C4'-P energy: -31.280
tors. eta vs tors. theta energy: -66.680
Dist. restrs. and SS energy: 19.125 (S_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: 216
Temperature: 0.900000
Total energy: -1373.007196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.007196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.739624 (E_RNA)
where:
Base-Base interactions energy: -979.339
where: short stacking energy: -397.802
Base-Backbone interact. energy: -0.495
local terms energy: -394.905396
where:
bonds (distance) C4'-P energy: -72.742
bonds (distance) P-C4' energy: -72.666
flat angles C4'-P-C4' energy: -79.316
flat angles P-C4'-P energy: -57.008
tors. eta vs tors. theta energy: -113.174
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: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1324.956468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.956468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.441792 (E_RNA)
where:
Base-Base interactions energy: -944.567
where: short stacking energy: -374.006
Base-Backbone interact. energy: -2.674
local terms energy: -383.200320
where:
bonds (distance) C4'-P energy: -69.772
bonds (distance) P-C4' energy: -72.600
flat angles C4'-P-C4' energy: -81.416
flat angles P-C4'-P energy: -54.322
tors. eta vs tors. theta energy: -105.091
Dist. restrs. and SS energy: 5.485 (S_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: 216
Temperature: 1.000000
Total energy: -1287.031032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.031032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.027417 (E_RNA)
where:
Base-Base interactions energy: -948.950
where: short stacking energy: -350.477
Base-Backbone interact. energy: -0.707
local terms energy: -341.370059
where:
bonds (distance) C4'-P energy: -57.609
bonds (distance) P-C4' energy: -70.983
flat angles C4'-P-C4' energy: -71.332
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -87.511
Dist. restrs. and SS energy: 3.996 (S_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: 216
Temperature: 1.050000
Total energy: -1241.529889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.529889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.874554 (E_RNA)
where:
Base-Base interactions energy: -877.992
where: short stacking energy: -356.527
Base-Backbone interact. energy: 6.253
local terms energy: -373.135090
where:
bonds (distance) C4'-P energy: -73.970
bonds (distance) P-C4' energy: -68.005
flat angles C4'-P-C4' energy: -78.283
flat angles P-C4'-P energy: -48.604
tors. eta vs tors. theta energy: -104.273
Dist. restrs. and SS energy: 3.345 (S_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: 216
Temperature: 1.100000
Total energy: -1223.279305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.279305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.098452 (E_RNA)
where:
Base-Base interactions energy: -899.666
where: short stacking energy: -359.512
Base-Backbone interact. energy: -1.110
local terms energy: -331.322664
where:
bonds (distance) C4'-P energy: -67.475
bonds (distance) P-C4' energy: -53.723
flat angles C4'-P-C4' energy: -70.881
flat angles P-C4'-P energy: -47.210
tors. eta vs tors. theta energy: -92.035
Dist. restrs. and SS energy: 8.819 (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: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1188.423731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.423731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.242541 (E_RNA)
where:
Base-Base interactions energy: -862.681
where: short stacking energy: -339.672
Base-Backbone interact. energy: 1.351
local terms energy: -330.911817
where:
bonds (distance) C4'-P energy: -56.705
bonds (distance) P-C4' energy: -65.137
flat angles C4'-P-C4' energy: -78.546
flat angles P-C4'-P energy: -40.511
tors. eta vs tors. theta energy: -90.012
Dist. restrs. and SS energy: 3.819 (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: 10
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1088.378280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.378280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.283308 (E_RNA)
where:
Base-Base interactions energy: -783.945
where: short stacking energy: -316.248
Base-Backbone interact. energy: -0.522
local terms energy: -312.816336
where:
bonds (distance) C4'-P energy: -57.135
bonds (distance) P-C4' energy: -58.661
flat angles C4'-P-C4' energy: -73.243
flat angles P-C4'-P energy: -39.590
tors. eta vs tors. theta energy: -84.187
Dist. restrs. and SS energy: 8.905 (S_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: 216
Temperature: 1.250000
Total energy: -1031.843774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.843774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.884783 (E_RNA)
where:
Base-Base interactions energy: -725.194
where: short stacking energy: -273.992
Base-Backbone interact. energy: -0.810
local terms energy: -313.881037
where:
bonds (distance) C4'-P energy: -56.197
bonds (distance) P-C4' energy: -67.482
flat angles C4'-P-C4' energy: -76.761
flat angles P-C4'-P energy: -43.700
tors. eta vs tors. theta energy: -69.742
Dist. restrs. and SS energy: 8.041 (S_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: 216
Temperature: 1.300000
Total energy: -968.013835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.013835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.519722 (E_RNA)
where:
Base-Base interactions energy: -699.568
where: short stacking energy: -269.847
Base-Backbone interact. energy: -0.589
local terms energy: -281.361985
where:
bonds (distance) C4'-P energy: -49.899
bonds (distance) P-C4' energy: -66.212
flat angles C4'-P-C4' energy: -55.537
flat angles P-C4'-P energy: -45.518
tors. eta vs tors. theta energy: -64.195
Dist. restrs. and SS energy: 13.506 (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: 216
Temperature: 1.350000
Total energy: -934.414781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.414781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.619615 (E_RNA)
where:
Base-Base interactions energy: -666.038
where: short stacking energy: -252.481
Base-Backbone interact. energy: 0.025
local terms energy: -282.606617
where:
bonds (distance) C4'-P energy: -52.081
bonds (distance) P-C4' energy: -63.648
flat angles C4'-P-C4' energy: -68.931
flat angles P-C4'-P energy: -35.375
tors. eta vs tors. theta energy: -62.571
Dist. restrs. and SS energy: 14.205 (S_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: 217
Temperature: 0.900000
Total energy: -1378.129891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.129891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.060979 (E_RNA)
where:
Base-Base interactions energy: -987.210
where: short stacking energy: -396.851
Base-Backbone interact. energy: -0.755
local terms energy: -392.096190
where:
bonds (distance) C4'-P energy: -63.791
bonds (distance) P-C4' energy: -71.804
flat angles C4'-P-C4' energy: -82.744
flat angles P-C4'-P energy: -62.340
tors. eta vs tors. theta energy: -111.417
Dist. restrs. and SS energy: 1.931 (S_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: 217
Temperature: 0.950000
Total energy: -1312.746336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.746336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.866117 (E_RNA)
where:
Base-Base interactions energy: -934.858
where: short stacking energy: -378.763
Base-Backbone interact. energy: -4.532
local terms energy: -377.475543
where:
bonds (distance) C4'-P energy: -65.105
bonds (distance) P-C4' energy: -73.586
flat angles C4'-P-C4' energy: -82.282
flat angles P-C4'-P energy: -54.669
tors. eta vs tors. theta energy: -101.834
Dist. restrs. and SS energy: 4.120 (S_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: 217
Temperature: 1.000000
Total energy: -1305.863932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.863932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.920935 (E_RNA)
where:
Base-Base interactions energy: -926.897
where: short stacking energy: -337.442
Base-Backbone interact. energy: -0.689
local terms energy: -381.335573
where:
bonds (distance) C4'-P energy: -62.318
bonds (distance) P-C4' energy: -78.399
flat angles C4'-P-C4' energy: -84.921
flat angles P-C4'-P energy: -59.267
tors. eta vs tors. theta energy: -96.431
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: 4, replica: 6
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1244.162745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.162745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.011237 (E_RNA)
where:
Base-Base interactions energy: -894.808
where: short stacking energy: -354.657
Base-Backbone interact. energy: -0.819
local terms energy: -354.384799
where:
bonds (distance) C4'-P energy: -68.329
bonds (distance) P-C4' energy: -64.682
flat angles C4'-P-C4' energy: -82.377
flat angles P-C4'-P energy: -50.766
tors. eta vs tors. theta energy: -88.232
Dist. restrs. and SS energy: 5.848 (S_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: 217
Temperature: 1.100000
Total energy: -1223.232468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.232468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.034268 (E_RNA)
where:
Base-Base interactions energy: -863.521
where: short stacking energy: -344.770
Base-Backbone interact. energy: -1.206
local terms energy: -361.306821
where:
bonds (distance) C4'-P energy: -67.696
bonds (distance) P-C4' energy: -71.320
flat angles C4'-P-C4' energy: -71.147
flat angles P-C4'-P energy: -48.456
tors. eta vs tors. theta energy: -102.688
Dist. restrs. and SS energy: 2.802 (S_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: 217
Temperature: 1.150000
Total energy: -1195.612856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.612856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.731685 (E_RNA)
where:
Base-Base interactions energy: -864.809
where: short stacking energy: -330.470
Base-Backbone interact. energy: -1.681
local terms energy: -331.242220
where:
bonds (distance) C4'-P energy: -60.490
bonds (distance) P-C4' energy: -56.988
flat angles C4'-P-C4' energy: -72.152
flat angles P-C4'-P energy: -44.879
tors. eta vs tors. theta energy: -96.734
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: 10
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1106.367305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.367305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.034665 (E_RNA)
where:
Base-Base interactions energy: -794.924
where: short stacking energy: -315.507
Base-Backbone interact. energy: 0.679
local terms energy: -317.790174
where:
bonds (distance) C4'-P energy: -55.350
bonds (distance) P-C4' energy: -57.873
flat angles C4'-P-C4' energy: -67.800
flat angles P-C4'-P energy: -45.211
tors. eta vs tors. theta energy: -91.556
Dist. restrs. and SS energy: 5.667 (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: 4
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -1028.241941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.241941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.291549 (E_RNA)
where:
Base-Base interactions energy: -751.935
where: short stacking energy: -286.230
Base-Backbone interact. energy: -1.479
local terms energy: -285.877535
where:
bonds (distance) C4'-P energy: -57.933
bonds (distance) P-C4' energy: -61.498
flat angles C4'-P-C4' energy: -70.227
flat angles P-C4'-P energy: -33.601
tors. eta vs tors. theta energy: -62.618
Dist. restrs. and SS energy: 11.050 (S_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: 217
Temperature: 1.300000
Total energy: -1012.747614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.747614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.327281 (E_RNA)
where:
Base-Base interactions energy: -729.799
where: short stacking energy: -272.385
Base-Backbone interact. energy: 0.331
local terms energy: -294.859195
where:
bonds (distance) C4'-P energy: -61.837
bonds (distance) P-C4' energy: -62.507
flat angles C4'-P-C4' energy: -69.094
flat angles P-C4'-P energy: -32.042
tors. eta vs tors. theta energy: -69.379
Dist. restrs. and SS energy: 11.580 (S_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: 217
Temperature: 1.350000
Total energy: -911.842545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.842545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.955758 (E_RNA)
where:
Base-Base interactions energy: -684.072
where: short stacking energy: -262.397
Base-Backbone interact. energy: 4.691
local terms energy: -248.574416
where:
bonds (distance) C4'-P energy: -53.513
bonds (distance) P-C4' energy: -45.101
flat angles C4'-P-C4' energy: -52.508
flat angles P-C4'-P energy: -30.800
tors. eta vs tors. theta energy: -66.653
Dist. restrs. and SS energy: 16.113 (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: 218
Temperature: 0.900000
Total energy: -1385.278698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.278698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.017818 (E_RNA)
where:
Base-Base interactions energy: -978.018
where: short stacking energy: -408.906
Base-Backbone interact. energy: -3.021
local terms energy: -406.978775
where:
bonds (distance) C4'-P energy: -77.333
bonds (distance) P-C4' energy: -68.416
flat angles C4'-P-C4' energy: -88.374
flat angles P-C4'-P energy: -63.021
tors. eta vs tors. theta energy: -109.835
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: 7
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1324.083646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.083646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.752864 (E_RNA)
where:
Base-Base interactions energy: -942.196
where: short stacking energy: -394.325
Base-Backbone interact. energy: -1.883
local terms energy: -382.674594
where:
bonds (distance) C4'-P energy: -70.810
bonds (distance) P-C4' energy: -75.282
flat angles C4'-P-C4' energy: -78.615
flat angles P-C4'-P energy: -52.201
tors. eta vs tors. theta energy: -105.766
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: 3, replica: 9
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1275.392561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.392561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.602717 (E_RNA)
where:
Base-Base interactions energy: -919.566
where: short stacking energy: -334.610
Base-Backbone interact. energy: -0.725
local terms energy: -358.311959
where:
bonds (distance) C4'-P energy: -68.123
bonds (distance) P-C4' energy: -74.284
flat angles C4'-P-C4' energy: -83.015
flat angles P-C4'-P energy: -44.871
tors. eta vs tors. theta energy: -88.019
Dist. restrs. and SS energy: 3.210 (S_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: 218
Temperature: 1.050000
Total energy: -1237.538206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.538206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.491134 (E_RNA)
where:
Base-Base interactions energy: -899.485
where: short stacking energy: -350.620
Base-Backbone interact. energy: -1.507
local terms energy: -341.499399
where:
bonds (distance) C4'-P energy: -59.557
bonds (distance) P-C4' energy: -63.777
flat angles C4'-P-C4' energy: -72.586
flat angles P-C4'-P energy: -50.851
tors. eta vs tors. theta energy: -94.729
Dist. restrs. and SS energy: 4.953 (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: 8
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1238.270427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.270427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.051272 (E_RNA)
where:
Base-Base interactions energy: -886.977
where: short stacking energy: -370.830
Base-Backbone interact. energy: 0.121
local terms energy: -356.195108
where:
bonds (distance) C4'-P energy: -63.645
bonds (distance) P-C4' energy: -72.153
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -51.361
tors. eta vs tors. theta energy: -101.065
Dist. restrs. and SS energy: 4.781 (S_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: 218
Temperature: 1.150000
Total energy: -1171.051115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.051115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.264437 (E_RNA)
where:
Base-Base interactions energy: -841.600
where: short stacking energy: -333.133
Base-Backbone interact. energy: -0.870
local terms energy: -331.793871
where:
bonds (distance) C4'-P energy: -62.339
bonds (distance) P-C4' energy: -65.125
flat angles C4'-P-C4' energy: -68.505
flat angles P-C4'-P energy: -46.485
tors. eta vs tors. theta energy: -89.340
Dist. restrs. and SS energy: 3.213 (S_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: 218
Temperature: 1.200000
Total energy: -1105.476002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.476002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.465451 (E_RNA)
where:
Base-Base interactions energy: -835.987
where: short stacking energy: -319.978
Base-Backbone interact. energy: 0.272
local terms energy: -273.750941
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -59.765
flat angles C4'-P-C4' energy: -64.630
flat angles P-C4'-P energy: -31.236
tors. eta vs tors. theta energy: -87.063
Dist. restrs. and SS energy: 3.989 (S_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: 218
Temperature: 1.250000
Total energy: -992.167919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.417229 (E_RNA)
where:
Base-Base interactions energy: -716.671
where: short stacking energy: -274.696
Base-Backbone interact. energy: -1.290
local terms energy: -289.455927
where:
bonds (distance) C4'-P energy: -59.906
bonds (distance) P-C4' energy: -58.807
flat angles C4'-P-C4' energy: -66.289
flat angles P-C4'-P energy: -33.851
tors. eta vs tors. theta energy: -70.603
Dist. restrs. and SS energy: 15.249 (S_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: 218
Temperature: 1.300000
Total energy: -1006.694670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.541243 (E_RNA)
where:
Base-Base interactions energy: -717.120
where: short stacking energy: -289.750
Base-Backbone interact. energy: 0.155
local terms energy: -304.576031
where:
bonds (distance) C4'-P energy: -52.190
bonds (distance) P-C4' energy: -60.202
flat angles C4'-P-C4' energy: -71.219
flat angles P-C4'-P energy: -43.044
tors. eta vs tors. theta energy: -77.921
Dist. restrs. and SS energy: 14.847 (S_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: 218
Temperature: 1.350000
Total energy: -935.706419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.706419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.154812 (E_RNA)
where:
Base-Base interactions energy: -667.128
where: short stacking energy: -275.406
Base-Backbone interact. energy: 1.215
local terms energy: -289.242250
where:
bonds (distance) C4'-P energy: -51.461
bonds (distance) P-C4' energy: -51.995
flat angles C4'-P-C4' energy: -67.585
flat angles P-C4'-P energy: -47.157
tors. eta vs tors. theta energy: -71.045
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: 5
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1386.451170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.451170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.373162 (E_RNA)
where:
Base-Base interactions energy: -978.106
where: short stacking energy: -400.680
Base-Backbone interact. energy: -3.171
local terms energy: -408.096152
where:
bonds (distance) C4'-P energy: -67.599
bonds (distance) P-C4' energy: -80.411
flat angles C4'-P-C4' energy: -84.294
flat angles P-C4'-P energy: -55.740
tors. eta vs tors. theta energy: -120.053
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: 2, replica: 7
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1306.787951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.179755 (E_RNA)
where:
Base-Base interactions energy: -938.349
where: short stacking energy: -367.471
Base-Backbone interact. energy: -1.149
local terms energy: -369.681124
where:
bonds (distance) C4'-P energy: -64.207
bonds (distance) P-C4' energy: -68.409
flat angles C4'-P-C4' energy: -80.378
flat angles P-C4'-P energy: -52.456
tors. eta vs tors. theta energy: -104.231
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: 3, replica: 9
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1316.087534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.087534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.506819 (E_RNA)
where:
Base-Base interactions energy: -948.433
where: short stacking energy: -368.460
Base-Backbone interact. energy: -2.039
local terms energy: -371.035096
where:
bonds (distance) C4'-P energy: -69.273
bonds (distance) P-C4' energy: -76.987
flat angles C4'-P-C4' energy: -81.936
flat angles P-C4'-P energy: -44.394
tors. eta vs tors. theta energy: -98.445
Dist. restrs. and SS energy: 5.419 (S_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: 219
Temperature: 1.050000
Total energy: -1211.297909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.297909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.201594 (E_RNA)
where:
Base-Base interactions energy: -878.612
where: short stacking energy: -349.707
Base-Backbone interact. energy: -1.408
local terms energy: -343.181392
where:
bonds (distance) C4'-P energy: -61.980
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -67.227
flat angles P-C4'-P energy: -54.476
tors. eta vs tors. theta energy: -97.512
Dist. restrs. and SS energy: 11.904 (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: 8
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1233.338283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.338283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.511129 (E_RNA)
where:
Base-Base interactions energy: -887.460
where: short stacking energy: -376.676
Base-Backbone interact. energy: 0.812
local terms energy: -352.863271
where:
bonds (distance) C4'-P energy: -66.502
bonds (distance) P-C4' energy: -53.622
flat angles C4'-P-C4' energy: -75.670
flat angles P-C4'-P energy: -54.830
tors. eta vs tors. theta energy: -102.241
Dist. restrs. and SS energy: 6.173 (S_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: 219
Temperature: 1.150000
Total energy: -1145.656529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.656529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.406010 (E_RNA)
where:
Base-Base interactions energy: -812.573
where: short stacking energy: -332.568
Base-Backbone interact. energy: 1.099
local terms energy: -341.932170
where:
bonds (distance) C4'-P energy: -53.672
bonds (distance) P-C4' energy: -74.955
flat angles C4'-P-C4' energy: -66.897
flat angles P-C4'-P energy: -46.206
tors. eta vs tors. theta energy: -100.203
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: 7, replica: 10
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1095.842790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.842790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.845630 (E_RNA)
where:
Base-Base interactions energy: -810.870
where: short stacking energy: -318.816
Base-Backbone interact. energy: 1.592
local terms energy: -292.567517
where:
bonds (distance) C4'-P energy: -70.666
bonds (distance) P-C4' energy: -55.471
flat angles C4'-P-C4' energy: -60.656
flat angles P-C4'-P energy: -32.215
tors. eta vs tors. theta energy: -73.559
Dist. restrs. and SS energy: 6.003 (S_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: 219
Temperature: 1.250000
Total energy: -1045.948956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.948956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.876579 (E_RNA)
where:
Base-Base interactions energy: -745.642
where: short stacking energy: -308.366
Base-Backbone interact. energy: -1.247
local terms energy: -306.987652
where:
bonds (distance) C4'-P energy: -45.611
bonds (distance) P-C4' energy: -60.975
flat angles C4'-P-C4' energy: -81.954
flat angles P-C4'-P energy: -32.035
tors. eta vs tors. theta energy: -86.413
Dist. restrs. and SS energy: 7.928 (S_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: 219
Temperature: 1.300000
Total energy: -1008.547494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.547494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.522366 (E_RNA)
where:
Base-Base interactions energy: -725.587
where: short stacking energy: -288.251
Base-Backbone interact. energy: 1.326
local terms energy: -292.260777
where:
bonds (distance) C4'-P energy: -54.768
bonds (distance) P-C4' energy: -60.346
flat angles C4'-P-C4' energy: -62.576
flat angles P-C4'-P energy: -48.479
tors. eta vs tors. theta energy: -66.091
Dist. restrs. and SS energy: 7.975 (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: 3
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -896.506176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.506176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.112864 (E_RNA)
where:
Base-Base interactions energy: -670.129
where: short stacking energy: -253.207
Base-Backbone interact. energy: -0.698
local terms energy: -250.285747
where:
bonds (distance) C4'-P energy: -47.350
bonds (distance) P-C4' energy: -53.005
flat angles C4'-P-C4' energy: -63.162
flat angles P-C4'-P energy: -32.479
tors. eta vs tors. theta energy: -54.290
Dist. restrs. and SS energy: 24.607 (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: 220
Temperature: 0.900000
Total energy: -1392.087440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.087440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.702709 (E_RNA)
where:
Base-Base interactions energy: -1004.517
where: short stacking energy: -389.436
Base-Backbone interact. energy: 4.257
local terms energy: -394.442372
where:
bonds (distance) C4'-P energy: -69.987
bonds (distance) P-C4' energy: -66.846
flat angles C4'-P-C4' energy: -89.240
flat angles P-C4'-P energy: -56.348
tors. eta vs tors. theta energy: -112.022
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: 2, replica: 7
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1327.578238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.578238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.705497 (E_RNA)
where:
Base-Base interactions energy: -953.003
where: short stacking energy: -378.454
Base-Backbone interact. energy: 0.074
local terms energy: -376.776631
where:
bonds (distance) C4'-P energy: -71.566
bonds (distance) P-C4' energy: -68.511
flat angles C4'-P-C4' energy: -81.303
flat angles P-C4'-P energy: -55.204
tors. eta vs tors. theta energy: -100.193
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: 9
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1291.686085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.686085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.495403 (E_RNA)
where:
Base-Base interactions energy: -934.341
where: short stacking energy: -348.519
Base-Backbone interact. energy: 0.886
local terms energy: -363.039681
where:
bonds (distance) C4'-P energy: -71.665
bonds (distance) P-C4' energy: -70.305
flat angles C4'-P-C4' energy: -81.231
flat angles P-C4'-P energy: -54.391
tors. eta vs tors. theta energy: -85.447
Dist. restrs. and SS energy: 4.809 (S_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: 220
Temperature: 1.050000
Total energy: -1211.905541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.905541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.008154 (E_RNA)
where:
Base-Base interactions energy: -864.779
where: short stacking energy: -333.239
Base-Backbone interact. energy: 0.106
local terms energy: -356.335008
where:
bonds (distance) C4'-P energy: -57.192
bonds (distance) P-C4' energy: -72.030
flat angles C4'-P-C4' energy: -84.378
flat angles P-C4'-P energy: -46.803
tors. eta vs tors. theta energy: -95.932
Dist. restrs. and SS energy: 9.103 (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: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1274.242761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.242761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.216464 (E_RNA)
where:
Base-Base interactions energy: -921.714
where: short stacking energy: -378.515
Base-Backbone interact. energy: -0.358
local terms energy: -355.144466
where:
bonds (distance) C4'-P energy: -63.733
bonds (distance) P-C4' energy: -56.936
flat angles C4'-P-C4' energy: -82.761
flat angles P-C4'-P energy: -44.341
tors. eta vs tors. theta energy: -107.374
Dist. restrs. and SS energy: 2.974 (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: 1
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1164.068746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.068746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.714053 (E_RNA)
where:
Base-Base interactions energy: -834.188
where: short stacking energy: -350.214
Base-Backbone interact. energy: -0.188
local terms energy: -336.338307
where:
bonds (distance) C4'-P energy: -63.401
bonds (distance) P-C4' energy: -64.758
flat angles C4'-P-C4' energy: -70.019
flat angles P-C4'-P energy: -36.461
tors. eta vs tors. theta energy: -101.700
Dist. restrs. and SS energy: 6.645 (S_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: 220
Temperature: 1.200000
Total energy: -1115.351318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.351318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.726229 (E_RNA)
where:
Base-Base interactions energy: -798.584
where: short stacking energy: -316.529
Base-Backbone interact. energy: -1.145
local terms energy: -319.997693
where:
bonds (distance) C4'-P energy: -49.394
bonds (distance) P-C4' energy: -63.013
flat angles C4'-P-C4' energy: -74.327
flat angles P-C4'-P energy: -46.606
tors. eta vs tors. theta energy: -86.658
Dist. restrs. and SS energy: 4.375 (S_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: 220
Temperature: 1.250000
Total energy: -1055.334013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.334013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.620032 (E_RNA)
where:
Base-Base interactions energy: -734.851
where: short stacking energy: -299.661
Base-Backbone interact. energy: 0.606
local terms energy: -334.375522
where:
bonds (distance) C4'-P energy: -70.803
bonds (distance) P-C4' energy: -66.601
flat angles C4'-P-C4' energy: -62.618
flat angles P-C4'-P energy: -46.223
tors. eta vs tors. theta energy: -88.131
Dist. restrs. and SS energy: 13.286 (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: 4
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -978.993562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.993562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.895121 (E_RNA)
where:
Base-Base interactions energy: -723.240
where: short stacking energy: -270.037
Base-Backbone interact. energy: -0.182
local terms energy: -272.472603
where:
bonds (distance) C4'-P energy: -56.038
bonds (distance) P-C4' energy: -52.130
flat angles C4'-P-C4' energy: -58.386
flat angles P-C4'-P energy: -34.990
tors. eta vs tors. theta energy: -70.927
Dist. restrs. and SS energy: 16.902 (S_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: 220
Temperature: 1.350000
Total energy: -924.246275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.246275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.488963 (E_RNA)
where:
Base-Base interactions energy: -681.368
where: short stacking energy: -275.113
Base-Backbone interact. energy: 5.911
local terms energy: -270.032553
where:
bonds (distance) C4'-P energy: -58.597
bonds (distance) P-C4' energy: -56.492
flat angles C4'-P-C4' energy: -53.792
flat angles P-C4'-P energy: -38.860
tors. eta vs tors. theta energy: -62.292
Dist. restrs. and SS energy: 21.243 (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: 221
Temperature: 0.900000
Total energy: -1385.664263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.664263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.343509 (E_RNA)
where:
Base-Base interactions energy: -994.498
where: short stacking energy: -406.368
Base-Backbone interact. energy: 0.144
local terms energy: -392.989603
where:
bonds (distance) C4'-P energy: -72.920
bonds (distance) P-C4' energy: -74.370
flat angles C4'-P-C4' energy: -80.393
flat angles P-C4'-P energy: -50.178
tors. eta vs tors. theta energy: -115.127
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: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1333.746603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.746603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.031881 (E_RNA)
where:
Base-Base interactions energy: -955.871
where: short stacking energy: -388.044
Base-Backbone interact. energy: -1.504
local terms energy: -380.657638
where:
bonds (distance) C4'-P energy: -74.593
bonds (distance) P-C4' energy: -68.829
flat angles C4'-P-C4' energy: -75.991
flat angles P-C4'-P energy: -53.715
tors. eta vs tors. theta energy: -107.529
Dist. restrs. and SS energy: 4.285 (S_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: 221
Temperature: 1.000000
Total energy: -1287.819455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.819455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.338909 (E_RNA)
where:
Base-Base interactions energy: -950.082
where: short stacking energy: -361.436
Base-Backbone interact. energy: 1.917
local terms energy: -345.173643
where:
bonds (distance) C4'-P energy: -61.206
bonds (distance) P-C4' energy: -66.021
flat angles C4'-P-C4' energy: -81.371
flat angles P-C4'-P energy: -43.848
tors. eta vs tors. theta energy: -92.729
Dist. restrs. and SS energy: 5.519 (S_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: 221
Temperature: 1.050000
Total energy: -1283.121168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.121168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.725441 (E_RNA)
where:
Base-Base interactions energy: -926.784
where: short stacking energy: -385.911
Base-Backbone interact. energy: 0.240
local terms energy: -360.181275
where:
bonds (distance) C4'-P energy: -61.471
bonds (distance) P-C4' energy: -71.945
flat angles C4'-P-C4' energy: -69.303
flat angles P-C4'-P energy: -54.874
tors. eta vs tors. theta energy: -102.587
Dist. restrs. and SS energy: 3.604 (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: 6
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1198.692117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.692117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.159326 (E_RNA)
where:
Base-Base interactions energy: -889.962
where: short stacking energy: -359.764
Base-Backbone interact. energy: 5.866
local terms energy: -329.062933
where:
bonds (distance) C4'-P energy: -65.298
bonds (distance) P-C4' energy: -51.866
flat angles C4'-P-C4' energy: -69.866
flat angles P-C4'-P energy: -55.967
tors. eta vs tors. theta energy: -86.066
Dist. restrs. and SS energy: 14.467 (S_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: -1187.443662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.443662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.149808 (E_RNA)
where:
Base-Base interactions energy: -852.902
where: short stacking energy: -329.404
Base-Backbone interact. energy: 0.469
local terms energy: -340.716782
where:
bonds (distance) C4'-P energy: -61.480
bonds (distance) P-C4' energy: -67.846
flat angles C4'-P-C4' energy: -71.839
flat angles P-C4'-P energy: -49.339
tors. eta vs tors. theta energy: -90.212
Dist. restrs. and SS energy: 5.706 (S_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: 221
Temperature: 1.200000
Total energy: -1116.020706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.020706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.548113 (E_RNA)
where:
Base-Base interactions energy: -775.615
where: short stacking energy: -300.203
Base-Backbone interact. energy: 2.082
local terms energy: -348.015000
where:
bonds (distance) C4'-P energy: -71.246
bonds (distance) P-C4' energy: -72.806
flat angles C4'-P-C4' energy: -71.892
flat angles P-C4'-P energy: -44.928
tors. eta vs tors. theta energy: -87.143
Dist. restrs. and SS energy: 5.527 (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: 2
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -1061.651820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.651820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.311312 (E_RNA)
where:
Base-Base interactions energy: -761.963
where: short stacking energy: -315.555
Base-Backbone interact. energy: 1.697
local terms energy: -316.045156
where:
bonds (distance) C4'-P energy: -62.844
bonds (distance) P-C4' energy: -49.452
flat angles C4'-P-C4' energy: -76.284
flat angles P-C4'-P energy: -47.578
tors. eta vs tors. theta energy: -79.886
Dist. restrs. and SS energy: 14.659 (S_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: 221
Temperature: 1.300000
Total energy: -958.716655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.716655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.393026 (E_RNA)
where:
Base-Base interactions energy: -701.458
where: short stacking energy: -262.946
Base-Backbone interact. energy: 0.696
local terms energy: -275.630824
where:
bonds (distance) C4'-P energy: -47.101
bonds (distance) P-C4' energy: -59.225
flat angles C4'-P-C4' energy: -59.132
flat angles P-C4'-P energy: -43.119
tors. eta vs tors. theta energy: -67.054
Dist. restrs. and SS energy: 17.676 (S_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: 221
Temperature: 1.350000
Total energy: -911.710473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.710473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.933185 (E_RNA)
where:
Base-Base interactions energy: -682.706
where: short stacking energy: -272.314
Base-Backbone interact. energy: -0.135
local terms energy: -247.092937
where:
bonds (distance) C4'-P energy: -53.805
bonds (distance) P-C4' energy: -44.632
flat angles C4'-P-C4' energy: -57.592
flat angles P-C4'-P energy: -15.237
tors. eta vs tors. theta energy: -75.826
Dist. restrs. and SS energy: 18.223 (S_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: 222
Temperature: 0.900000
Total energy: -1344.300981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.300981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.840731 (E_RNA)
where:
Base-Base interactions energy: -970.996
where: short stacking energy: -396.691
Base-Backbone interact. energy: -1.143
local terms energy: -377.701381
where:
bonds (distance) C4'-P energy: -69.465
bonds (distance) P-C4' energy: -73.509
flat angles C4'-P-C4' energy: -74.316
flat angles P-C4'-P energy: -50.413
tors. eta vs tors. theta energy: -109.998
Dist. restrs. and SS energy: 5.540 (S_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: 222
Temperature: 0.950000
Total energy: -1369.830687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.830687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.362611 (E_RNA)
where:
Base-Base interactions energy: -980.571
where: short stacking energy: -417.278
Base-Backbone interact. energy: -0.329
local terms energy: -392.462865
where:
bonds (distance) C4'-P energy: -55.382
bonds (distance) P-C4' energy: -76.809
flat angles C4'-P-C4' energy: -87.841
flat angles P-C4'-P energy: -53.540
tors. eta vs tors. theta energy: -118.891
Dist. restrs. and SS energy: 3.532 (S_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: 222
Temperature: 1.000000
Total energy: -1286.196750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.196750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.613000 (E_RNA)
where:
Base-Base interactions energy: -934.240
where: short stacking energy: -342.874
Base-Backbone interact. energy: 0.455
local terms energy: -356.828064
where:
bonds (distance) C4'-P energy: -63.411
bonds (distance) P-C4' energy: -70.540
flat angles C4'-P-C4' energy: -75.527
flat angles P-C4'-P energy: -53.014
tors. eta vs tors. theta energy: -94.336
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: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1283.203858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.203858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.878756 (E_RNA)
where:
Base-Base interactions energy: -922.479
where: short stacking energy: -373.440
Base-Backbone interact. energy: -1.698
local terms energy: -360.701418
where:
bonds (distance) C4'-P energy: -58.305
bonds (distance) P-C4' energy: -64.329
flat angles C4'-P-C4' energy: -81.205
flat angles P-C4'-P energy: -44.489
tors. eta vs tors. theta energy: -112.374
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: 5, replica: 6
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1227.713404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.713404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.851237 (E_RNA)
where:
Base-Base interactions energy: -882.949
where: short stacking energy: -342.969
Base-Backbone interact. energy: -0.128
local terms energy: -348.774431
where:
bonds (distance) C4'-P energy: -59.069
bonds (distance) P-C4' energy: -77.699
flat angles C4'-P-C4' energy: -80.519
flat angles P-C4'-P energy: -40.983
tors. eta vs tors. theta energy: -90.506
Dist. restrs. and SS energy: 4.138 (S_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: 222
Temperature: 1.150000
Total energy: -1204.691253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.691253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.714293 (E_RNA)
where:
Base-Base interactions energy: -856.096
where: short stacking energy: -361.936
Base-Backbone interact. energy: -1.927
local terms energy: -349.691670
where:
bonds (distance) C4'-P energy: -68.522
bonds (distance) P-C4' energy: -62.771
flat angles C4'-P-C4' energy: -70.534
flat angles P-C4'-P energy: -47.759
tors. eta vs tors. theta energy: -100.106
Dist. restrs. and SS energy: 3.023 (S_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: 222
Temperature: 1.200000
Total energy: -1063.545662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.545662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.294403 (E_RNA)
where:
Base-Base interactions energy: -767.739
where: short stacking energy: -302.425
Base-Backbone interact. energy: 5.813
local terms energy: -318.368337
where:
bonds (distance) C4'-P energy: -52.725
bonds (distance) P-C4' energy: -71.729
flat angles C4'-P-C4' energy: -62.990
flat angles P-C4'-P energy: -49.638
tors. eta vs tors. theta energy: -81.286
Dist. restrs. and SS energy: 16.749 (S_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: 222
Temperature: 1.250000
Total energy: -1089.815341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.815341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.193394 (E_RNA)
where:
Base-Base interactions energy: -779.371
where: short stacking energy: -306.707
Base-Backbone interact. energy: -1.832
local terms energy: -315.989547
where:
bonds (distance) C4'-P energy: -61.495
bonds (distance) P-C4' energy: -56.954
flat angles C4'-P-C4' energy: -67.514
flat angles P-C4'-P energy: -48.049
tors. eta vs tors. theta energy: -81.978
Dist. restrs. and SS energy: 7.378 (S_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: 222
Temperature: 1.300000
Total energy: -937.077742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.077742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.276359 (E_RNA)
where:
Base-Base interactions energy: -684.627
where: short stacking energy: -267.218
Base-Backbone interact. energy: -0.370
local terms energy: -275.279932
where:
bonds (distance) C4'-P energy: -69.501
bonds (distance) P-C4' energy: -54.940
flat angles C4'-P-C4' energy: -61.121
flat angles P-C4'-P energy: -31.890
tors. eta vs tors. theta energy: -57.827
Dist. restrs. and SS energy: 23.199 (S_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: 222
Temperature: 1.350000
Total energy: -937.475290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.475290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.072708 (E_RNA)
where:
Base-Base interactions energy: -680.457
where: short stacking energy: -264.001
Base-Backbone interact. energy: 1.004
local terms energy: -277.620309
where:
bonds (distance) C4'-P energy: -59.310
bonds (distance) P-C4' energy: -63.095
flat angles C4'-P-C4' energy: -64.323
flat angles P-C4'-P energy: -32.910
tors. eta vs tors. theta energy: -57.983
Dist. restrs. and SS energy: 19.597 (S_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: 223
Temperature: 0.900000
Total energy: -1354.477229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.477229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.952992 (E_RNA)
where:
Base-Base interactions energy: -962.043
where: short stacking energy: -394.639
Base-Backbone interact. energy: -2.905
local terms energy: -396.005323
where:
bonds (distance) C4'-P energy: -84.081
bonds (distance) P-C4' energy: -65.028
flat angles C4'-P-C4' energy: -83.499
flat angles P-C4'-P energy: -56.479
tors. eta vs tors. theta energy: -106.919
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: 2, replica: 5
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1359.840603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.840603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.705396 (E_RNA)
where:
Base-Base interactions energy: -986.387
where: short stacking energy: -406.756
Base-Backbone interact. energy: -1.397
local terms energy: -374.921238
where:
bonds (distance) C4'-P energy: -56.674
bonds (distance) P-C4' energy: -70.054
flat angles C4'-P-C4' energy: -81.500
flat angles P-C4'-P energy: -56.559
tors. eta vs tors. theta energy: -110.135
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: 3, replica: 9
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1278.780666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.780666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.951614 (E_RNA)
where:
Base-Base interactions energy: -913.935
where: short stacking energy: -347.248
Base-Backbone interact. energy: -2.624
local terms energy: -365.392906
where:
bonds (distance) C4'-P energy: -76.917
bonds (distance) P-C4' energy: -65.021
flat angles C4'-P-C4' energy: -75.027
flat angles P-C4'-P energy: -56.205
tors. eta vs tors. theta energy: -92.222
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: 4, replica: 8
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1265.879387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.879387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.116250 (E_RNA)
where:
Base-Base interactions energy: -925.066
where: short stacking energy: -372.661
Base-Backbone interact. energy: -0.201
local terms energy: -344.848638
where:
bonds (distance) C4'-P energy: -61.402
bonds (distance) P-C4' energy: -57.946
flat angles C4'-P-C4' energy: -73.968
flat angles P-C4'-P energy: -46.099
tors. eta vs tors. theta energy: -105.434
Dist. restrs. and SS energy: 4.237 (S_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: 223
Temperature: 1.100000
Total energy: -1206.400441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.400441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.332415 (E_RNA)
where:
Base-Base interactions energy: -887.087
where: short stacking energy: -353.987
Base-Backbone interact. energy: 4.839
local terms energy: -331.084817
where:
bonds (distance) C4'-P energy: -49.148
bonds (distance) P-C4' energy: -71.539
flat angles C4'-P-C4' energy: -54.076
flat angles P-C4'-P energy: -53.125
tors. eta vs tors. theta energy: -103.196
Dist. restrs. and SS energy: 6.932 (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: 1
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1190.084112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.084112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.481587 (E_RNA)
where:
Base-Base interactions energy: -856.744
where: short stacking energy: -343.369
Base-Backbone interact. energy: -1.680
local terms energy: -339.057278
where:
bonds (distance) C4'-P energy: -57.237
bonds (distance) P-C4' energy: -57.859
flat angles C4'-P-C4' energy: -76.530
flat angles P-C4'-P energy: -45.919
tors. eta vs tors. theta energy: -101.512
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: 7, replica: 2
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -1088.839321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.839321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.360403 (E_RNA)
where:
Base-Base interactions energy: -774.931
where: short stacking energy: -290.290
Base-Backbone interact. energy: -2.782
local terms energy: -316.646891
where:
bonds (distance) C4'-P energy: -60.952
bonds (distance) P-C4' energy: -63.587
flat angles C4'-P-C4' energy: -65.279
flat angles P-C4'-P energy: -44.235
tors. eta vs tors. theta energy: -82.594
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: 8, replica: 10
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -1104.835202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.835202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.653048 (E_RNA)
where:
Base-Base interactions energy: -799.017
where: short stacking energy: -304.023
Base-Backbone interact. energy: -0.877
local terms energy: -309.758823
where:
bonds (distance) C4'-P energy: -62.986
bonds (distance) P-C4' energy: -63.445
flat angles C4'-P-C4' energy: -57.583
flat angles P-C4'-P energy: -37.238
tors. eta vs tors. theta energy: -88.507
Dist. restrs. and SS energy: 4.818 (S_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: 223
Temperature: 1.300000
Total energy: -986.339553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.339553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.294158 (E_RNA)
where:
Base-Base interactions energy: -724.918
where: short stacking energy: -277.126
Base-Backbone interact. energy: 1.770
local terms energy: -281.146677
where:
bonds (distance) C4'-P energy: -57.877
bonds (distance) P-C4' energy: -68.070
flat angles C4'-P-C4' energy: -70.055
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -62.795
Dist. restrs. and SS energy: 17.955 (S_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: 223
Temperature: 1.350000
Total energy: -950.231853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.231853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.507100 (E_RNA)
where:
Base-Base interactions energy: -698.348
where: short stacking energy: -277.228
Base-Backbone interact. energy: 0.823
local terms energy: -269.981856
where:
bonds (distance) C4'-P energy: -41.833
bonds (distance) P-C4' energy: -58.580
flat angles C4'-P-C4' energy: -47.192
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -77.754
Dist. restrs. and SS energy: 17.275 (S_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: -1407.911060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.911060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.331385 (E_RNA)
where:
Base-Base interactions energy: -1002.885
where: short stacking energy: -428.367
Base-Backbone interact. energy: -2.636
local terms energy: -406.811139
where:
bonds (distance) C4'-P energy: -73.717
bonds (distance) P-C4' energy: -73.602
flat angles C4'-P-C4' energy: -80.842
flat angles P-C4'-P energy: -57.491
tors. eta vs tors. theta energy: -121.159
Dist. restrs. and SS energy: 4.420 (S_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: 224
Temperature: 0.950000
Total energy: -1340.622102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.622102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.281221 (E_RNA)
where:
Base-Base interactions energy: -968.728
where: short stacking energy: -402.122
Base-Backbone interact. energy: -2.392
local terms energy: -375.161675
where:
bonds (distance) C4'-P energy: -65.142
bonds (distance) P-C4' energy: -69.430
flat angles C4'-P-C4' energy: -82.826
flat angles P-C4'-P energy: -52.354
tors. eta vs tors. theta energy: -105.410
Dist. restrs. and SS energy: 5.659 (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: 9
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1286.508687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.508687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.807363 (E_RNA)
where:
Base-Base interactions energy: -938.743
where: short stacking energy: -360.341
Base-Backbone interact. energy: -0.504
local terms energy: -350.561029
where:
bonds (distance) C4'-P energy: -69.540
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -78.166
flat angles P-C4'-P energy: -46.110
tors. eta vs tors. theta energy: -100.548
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: 4, replica: 8
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1293.414295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.414295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.132825 (E_RNA)
where:
Base-Base interactions energy: -908.427
where: short stacking energy: -362.593
Base-Backbone interact. energy: -2.693
local terms energy: -385.013198
where:
bonds (distance) C4'-P energy: -67.645
bonds (distance) P-C4' energy: -64.450
flat angles C4'-P-C4' energy: -78.444
flat angles P-C4'-P energy: -63.023
tors. eta vs tors. theta energy: -111.451
Dist. restrs. and SS energy: 2.719 (S_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: 224
Temperature: 1.100000
Total energy: -1227.078842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.078842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.868371 (E_RNA)
where:
Base-Base interactions energy: -881.448
where: short stacking energy: -358.928
Base-Backbone interact. energy: 5.263
local terms energy: -357.683610
where:
bonds (distance) C4'-P energy: -66.470
bonds (distance) P-C4' energy: -73.526
flat angles C4'-P-C4' energy: -69.567
flat angles P-C4'-P energy: -45.052
tors. eta vs tors. theta energy: -103.068
Dist. restrs. and SS energy: 6.790 (S_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: 224
Temperature: 1.150000
Total energy: -1203.355842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.355842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.334787 (E_RNA)
where:
Base-Base interactions energy: -860.706
where: short stacking energy: -346.890
Base-Backbone interact. energy: -0.911
local terms energy: -345.718088
where:
bonds (distance) C4'-P energy: -73.259
bonds (distance) P-C4' energy: -58.439
flat angles C4'-P-C4' energy: -77.740
flat angles P-C4'-P energy: -37.363
tors. eta vs tors. theta energy: -98.918
Dist. restrs. and SS energy: 3.979 (S_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: 224
Temperature: 1.200000
Total energy: -1115.603629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.603629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.539690 (E_RNA)
where:
Base-Base interactions energy: -808.510
where: short stacking energy: -311.067
Base-Backbone interact. energy: 3.135
local terms energy: -314.164676
where:
bonds (distance) C4'-P energy: -61.813
bonds (distance) P-C4' energy: -72.299
flat angles C4'-P-C4' energy: -56.975
flat angles P-C4'-P energy: -43.211
tors. eta vs tors. theta energy: -79.867
Dist. restrs. and SS energy: 3.936 (S_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: 224
Temperature: 1.250000
Total energy: -1052.277676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.129395 (E_RNA)
where:
Base-Base interactions energy: -773.589
where: short stacking energy: -294.124
Base-Backbone interact. energy: 1.640
local terms energy: -285.179974
where:
bonds (distance) C4'-P energy: -48.754
bonds (distance) P-C4' energy: -66.624
flat angles C4'-P-C4' energy: -62.313
flat angles P-C4'-P energy: -33.102
tors. eta vs tors. theta energy: -74.387
Dist. restrs. and SS energy: 4.852 (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: 3
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -990.049666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.049666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.565182 (E_RNA)
where:
Base-Base interactions energy: -715.189
where: short stacking energy: -280.341
Base-Backbone interact. energy: 2.564
local terms energy: -292.939918
where:
bonds (distance) C4'-P energy: -55.176
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -66.499
flat angles P-C4'-P energy: -40.388
tors. eta vs tors. theta energy: -70.246
Dist. restrs. and SS energy: 15.516 (S_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: 224
Temperature: 1.350000
Total energy: -925.622846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.923753 (E_RNA)
where:
Base-Base interactions energy: -692.905
where: short stacking energy: -265.976
Base-Backbone interact. energy: -1.514
local terms energy: -249.505507
where:
bonds (distance) C4'-P energy: -53.080
bonds (distance) P-C4' energy: -37.270
flat angles C4'-P-C4' energy: -73.581
flat angles P-C4'-P energy: -31.892
tors. eta vs tors. theta energy: -53.683
Dist. restrs. and SS energy: 18.301 (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: 5
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1401.948641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.948641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.406540 (E_RNA)
where:
Base-Base interactions energy: -1003.884
where: short stacking energy: -423.306
Base-Backbone interact. energy: -1.944
local terms energy: -397.578206
where:
bonds (distance) C4'-P energy: -70.396
bonds (distance) P-C4' energy: -60.811
flat angles C4'-P-C4' energy: -84.825
flat angles P-C4'-P energy: -57.077
tors. eta vs tors. theta energy: -124.469
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: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1333.361695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.361695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.425384 (E_RNA)
where:
Base-Base interactions energy: -943.848
where: short stacking energy: -392.426
Base-Backbone interact. energy: -0.210
local terms energy: -397.368079
where:
bonds (distance) C4'-P energy: -64.808
bonds (distance) P-C4' energy: -77.457
flat angles C4'-P-C4' energy: -87.371
flat angles P-C4'-P energy: -60.526
tors. eta vs tors. theta energy: -107.207
Dist. restrs. and SS energy: 8.064 (S_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: 225
Temperature: 1.000000
Total energy: -1284.512906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.512906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.713259 (E_RNA)
where:
Base-Base interactions energy: -929.454
where: short stacking energy: -364.074
Base-Backbone interact. energy: -1.701
local terms energy: -359.557507
where:
bonds (distance) C4'-P energy: -72.444
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -70.407
flat angles P-C4'-P energy: -44.818
tors. eta vs tors. theta energy: -99.421
Dist. restrs. and SS energy: 6.200 (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: 225
Temperature: 1.050000
Total energy: -1291.301028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.301028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.593665 (E_RNA)
where:
Base-Base interactions energy: -910.709
where: short stacking energy: -379.475
Base-Backbone interact. energy: -1.587
local terms energy: -382.298561
where:
bonds (distance) C4'-P energy: -74.710
bonds (distance) P-C4' energy: -68.086
flat angles C4'-P-C4' energy: -81.946
flat angles P-C4'-P energy: -48.293
tors. eta vs tors. theta energy: -109.263
Dist. restrs. and SS energy: 3.293 (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: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1247.265545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.265545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.484798 (E_RNA)
where:
Base-Base interactions energy: -903.526
where: short stacking energy: -349.373
Base-Backbone interact. energy: -1.848
local terms energy: -347.111418
where:
bonds (distance) C4'-P energy: -65.633
bonds (distance) P-C4' energy: -70.455
flat angles C4'-P-C4' energy: -68.335
flat angles P-C4'-P energy: -50.718
tors. eta vs tors. theta energy: -91.970
Dist. restrs. and SS energy: 5.219 (S_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: 225
Temperature: 1.150000
Total energy: -1197.756369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.756369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.151382 (E_RNA)
where:
Base-Base interactions energy: -861.793
where: short stacking energy: -333.653
Base-Backbone interact. energy: -0.391
local terms energy: -337.967723
where:
bonds (distance) C4'-P energy: -65.169
bonds (distance) P-C4' energy: -54.152
flat angles C4'-P-C4' energy: -76.647
flat angles P-C4'-P energy: -46.326
tors. eta vs tors. theta energy: -95.673
Dist. restrs. and SS energy: 2.395 (S_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: 225
Temperature: 1.200000
Total energy: -1090.774167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.774167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.057284 (E_RNA)
where:
Base-Base interactions energy: -780.044
where: short stacking energy: -322.176
Base-Backbone interact. energy: 0.053
local terms energy: -320.066170
where:
bonds (distance) C4'-P energy: -65.452
bonds (distance) P-C4' energy: -62.813
flat angles C4'-P-C4' energy: -69.662
flat angles P-C4'-P energy: -33.327
tors. eta vs tors. theta energy: -88.811
Dist. restrs. and SS energy: 9.283 (S_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: 225
Temperature: 1.250000
Total energy: -1030.405094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.405094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.383180 (E_RNA)
where:
Base-Base interactions energy: -734.708
where: short stacking energy: -287.293
Base-Backbone interact. energy: 0.076
local terms energy: -306.751705
where:
bonds (distance) C4'-P energy: -56.383
bonds (distance) P-C4' energy: -62.224
flat angles C4'-P-C4' energy: -72.637
flat angles P-C4'-P energy: -40.391
tors. eta vs tors. theta energy: -75.117
Dist. restrs. and SS energy: 10.978 (S_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: 225
Temperature: 1.300000
Total energy: -934.169870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.169870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.271495 (E_RNA)
where:
Base-Base interactions energy: -658.219
where: short stacking energy: -257.416
Base-Backbone interact. energy: 2.181
local terms energy: -290.233938
where:
bonds (distance) C4'-P energy: -71.035
bonds (distance) P-C4' energy: -69.496
flat angles C4'-P-C4' energy: -52.725
flat angles P-C4'-P energy: -37.631
tors. eta vs tors. theta energy: -59.348
Dist. restrs. and SS energy: 12.102 (S_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: 225
Temperature: 1.350000
Total energy: -933.853585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.853585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.104672 (E_RNA)
where:
Base-Base interactions energy: -700.487
where: short stacking energy: -273.294
Base-Backbone interact. energy: -3.526
local terms energy: -248.091487
where:
bonds (distance) C4'-P energy: -40.000
bonds (distance) P-C4' energy: -49.483
flat angles C4'-P-C4' energy: -55.593
flat angles P-C4'-P energy: -28.991
tors. eta vs tors. theta energy: -74.023
Dist. restrs. and SS energy: 18.251 (S_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: -1382.479341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.479341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.577235 (E_RNA)
where:
Base-Base interactions energy: -982.555
where: short stacking energy: -401.302
Base-Backbone interact. energy: -1.792
local terms energy: -399.230625
where:
bonds (distance) C4'-P energy: -70.918
bonds (distance) P-C4' energy: -68.002
flat angles C4'-P-C4' energy: -84.952
flat angles P-C4'-P energy: -59.289
tors. eta vs tors. theta energy: -116.070
Dist. restrs. and SS energy: 1.098 (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: 7
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1318.581225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.581225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.067906 (E_RNA)
where:
Base-Base interactions energy: -964.573
where: short stacking energy: -397.046
Base-Backbone interact. energy: -1.014
local terms energy: -364.480458
where:
bonds (distance) C4'-P energy: -67.528
bonds (distance) P-C4' energy: -58.234
flat angles C4'-P-C4' energy: -74.213
flat angles P-C4'-P energy: -59.908
tors. eta vs tors. theta energy: -104.597
Dist. restrs. and SS energy: 11.487 (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: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1295.582375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.582375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.469160 (E_RNA)
where:
Base-Base interactions energy: -934.159
where: short stacking energy: -373.266
Base-Backbone interact. energy: -0.399
local terms energy: -368.911405
where:
bonds (distance) C4'-P energy: -64.805
bonds (distance) P-C4' energy: -75.346
flat angles C4'-P-C4' energy: -83.003
flat angles P-C4'-P energy: -54.174
tors. eta vs tors. theta energy: -91.584
Dist. restrs. and SS energy: 7.887 (S_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: 226
Temperature: 1.050000
Total energy: -1282.924388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.924388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.175225 (E_RNA)
where:
Base-Base interactions energy: -936.376
where: short stacking energy: -382.366
Base-Backbone interact. energy: -1.999
local terms energy: -348.800158
where:
bonds (distance) C4'-P energy: -59.402
bonds (distance) P-C4' energy: -66.847
flat angles C4'-P-C4' energy: -73.503
flat angles P-C4'-P energy: -40.429
tors. eta vs tors. theta energy: -108.619
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: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1240.235303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.235303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.841240 (E_RNA)
where:
Base-Base interactions energy: -887.219
where: short stacking energy: -342.108
Base-Backbone interact. energy: -0.584
local terms energy: -354.037373
where:
bonds (distance) C4'-P energy: -71.513
bonds (distance) P-C4' energy: -54.943
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -50.881
tors. eta vs tors. theta energy: -104.523
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: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1168.719977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.719977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.742668 (E_RNA)
where:
Base-Base interactions energy: -836.445
where: short stacking energy: -328.163
Base-Backbone interact. energy: 4.479
local terms energy: -342.777107
where:
bonds (distance) C4'-P energy: -70.074
bonds (distance) P-C4' energy: -57.634
flat angles C4'-P-C4' energy: -74.736
flat angles P-C4'-P energy: -47.068
tors. eta vs tors. theta energy: -93.265
Dist. restrs. and SS energy: 6.023 (S_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: 226
Temperature: 1.200000
Total energy: -1083.887683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.887683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.966972 (E_RNA)
where:
Base-Base interactions energy: -769.677
where: short stacking energy: -309.720
Base-Backbone interact. energy: 0.952
local terms energy: -322.241619
where:
bonds (distance) C4'-P energy: -56.932
bonds (distance) P-C4' energy: -69.725
flat angles C4'-P-C4' energy: -70.363
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -82.388
Dist. restrs. and SS energy: 7.079 (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: 2
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -1045.534371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.534371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.105736 (E_RNA)
where:
Base-Base interactions energy: -743.737
where: short stacking energy: -280.274
Base-Backbone interact. energy: 2.608
local terms energy: -312.976189
where:
bonds (distance) C4'-P energy: -72.130
bonds (distance) P-C4' energy: -61.070
flat angles C4'-P-C4' energy: -68.396
flat angles P-C4'-P energy: -40.296
tors. eta vs tors. theta energy: -71.084
Dist. restrs. and SS energy: 8.571 (S_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: -941.820321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.820321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.970510 (E_RNA)
where:
Base-Base interactions energy: -681.587
where: short stacking energy: -268.993
Base-Backbone interact. energy: -3.017
local terms energy: -276.366725
where:
bonds (distance) C4'-P energy: -42.896
bonds (distance) P-C4' energy: -55.160
flat angles C4'-P-C4' energy: -69.835
flat angles P-C4'-P energy: -32.561
tors. eta vs tors. theta energy: -75.915
Dist. restrs. and SS energy: 19.150 (S_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: 226
Temperature: 1.350000
Total energy: -875.882535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.882535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.396337 (E_RNA)
where:
Base-Base interactions energy: -633.878
where: short stacking energy: -249.350
Base-Backbone interact. energy: 3.696
local terms energy: -271.214059
where:
bonds (distance) C4'-P energy: -54.215
bonds (distance) P-C4' energy: -53.402
flat angles C4'-P-C4' energy: -52.116
flat angles P-C4'-P energy: -45.586
tors. eta vs tors. theta energy: -65.895
Dist. restrs. and SS energy: 25.514 (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: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1401.747389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.747389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.347078 (E_RNA)
where:
Base-Base interactions energy: -1005.921
where: short stacking energy: -417.119
Base-Backbone interact. energy: -0.173
local terms energy: -398.253199
where:
bonds (distance) C4'-P energy: -65.598
bonds (distance) P-C4' energy: -69.825
flat angles C4'-P-C4' energy: -91.437
flat angles P-C4'-P energy: -56.124
tors. eta vs tors. theta energy: -115.270
Dist. restrs. and SS energy: 2.600 (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: 7
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1318.710811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.710811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.087898 (E_RNA)
where:
Base-Base interactions energy: -945.827
where: short stacking energy: -386.954
Base-Backbone interact. energy: 0.364
local terms energy: -382.625156
where:
bonds (distance) C4'-P energy: -66.325
bonds (distance) P-C4' energy: -71.102
flat angles C4'-P-C4' energy: -81.260
flat angles P-C4'-P energy: -60.037
tors. eta vs tors. theta energy: -103.901
Dist. restrs. and SS energy: 9.377 (S_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: 227
Temperature: 1.000000
Total energy: -1296.064463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.064463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.593402 (E_RNA)
where:
Base-Base interactions energy: -941.154
where: short stacking energy: -362.171
Base-Backbone interact. energy: -0.329
local terms energy: -358.110701
where:
bonds (distance) C4'-P energy: -56.652
bonds (distance) P-C4' energy: -63.263
flat angles C4'-P-C4' energy: -78.273
flat angles P-C4'-P energy: -59.358
tors. eta vs tors. theta energy: -100.564
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: 4, replica: 8
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1299.406125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.406125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.053157 (E_RNA)
where:
Base-Base interactions energy: -933.001
where: short stacking energy: -367.539
Base-Backbone interact. energy: -1.894
local terms energy: -367.157827
where:
bonds (distance) C4'-P energy: -61.788
bonds (distance) P-C4' energy: -72.324
flat angles C4'-P-C4' energy: -75.503
flat angles P-C4'-P energy: -50.346
tors. eta vs tors. theta energy: -107.196
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: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1250.224618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.224618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.511309 (E_RNA)
where:
Base-Base interactions energy: -892.062
where: short stacking energy: -362.966
Base-Backbone interact. energy: -1.711
local terms energy: -358.739113
where:
bonds (distance) C4'-P energy: -69.798
bonds (distance) P-C4' energy: -64.331
flat angles C4'-P-C4' energy: -74.904
flat angles P-C4'-P energy: -44.474
tors. eta vs tors. theta energy: -105.232
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: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1194.184229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.184229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.374978 (E_RNA)
where:
Base-Base interactions energy: -871.459
where: short stacking energy: -330.385
Base-Backbone interact. energy: 7.221
local terms energy: -332.136567
where:
bonds (distance) C4'-P energy: -56.123
bonds (distance) P-C4' energy: -55.101
flat angles C4'-P-C4' energy: -74.529
flat angles P-C4'-P energy: -51.801
tors. eta vs tors. theta energy: -94.583
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: 10
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1113.284131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.284131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.742270 (E_RNA)
where:
Base-Base interactions energy: -815.093
where: short stacking energy: -332.673
Base-Backbone interact. energy: -0.547
local terms energy: -302.101673
where:
bonds (distance) C4'-P energy: -63.103
bonds (distance) P-C4' energy: -54.491
flat angles C4'-P-C4' energy: -68.583
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -89.089
Dist. restrs. and SS energy: 4.458 (S_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: 227
Temperature: 1.250000
Total energy: -1053.299826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.299826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.317265 (E_RNA)
where:
Base-Base interactions energy: -764.021
where: short stacking energy: -294.187
Base-Backbone interact. energy: 0.927
local terms energy: -298.222901
where:
bonds (distance) C4'-P energy: -60.254
bonds (distance) P-C4' energy: -54.292
flat angles C4'-P-C4' energy: -73.322
flat angles P-C4'-P energy: -30.133
tors. eta vs tors. theta energy: -80.222
Dist. restrs. and SS energy: 8.017 (S_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: -979.002916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.002916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.199505 (E_RNA)
where:
Base-Base interactions energy: -706.835
where: short stacking energy: -272.161
Base-Backbone interact. energy: 0.366
local terms energy: -293.730197
where:
bonds (distance) C4'-P energy: -47.643
bonds (distance) P-C4' energy: -60.106
flat angles C4'-P-C4' energy: -72.367
flat angles P-C4'-P energy: -49.709
tors. eta vs tors. theta energy: -63.905
Dist. restrs. and SS energy: 21.197 (S_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: 227
Temperature: 1.350000
Total energy: -926.574528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.574528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.140161 (E_RNA)
where:
Base-Base interactions energy: -673.751
where: short stacking energy: -263.391
Base-Backbone interact. energy: 3.292
local terms energy: -268.680895
where:
bonds (distance) C4'-P energy: -57.140
bonds (distance) P-C4' energy: -54.117
flat angles C4'-P-C4' energy: -57.710
flat angles P-C4'-P energy: -33.754
tors. eta vs tors. theta energy: -65.960
Dist. restrs. and SS energy: 12.566 (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: 228
Temperature: 0.900000
Total energy: -1393.584893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.584893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.680774 (E_RNA)
where:
Base-Base interactions energy: -1008.096
where: short stacking energy: -424.802
Base-Backbone interact. energy: -0.791
local terms energy: -386.794349
where:
bonds (distance) C4'-P energy: -62.322
bonds (distance) P-C4' energy: -66.035
flat angles C4'-P-C4' energy: -84.950
flat angles P-C4'-P energy: -54.351
tors. eta vs tors. theta energy: -119.135
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: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1335.205560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.205560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.401115 (E_RNA)
where:
Base-Base interactions energy: -949.255
where: short stacking energy: -380.107
Base-Backbone interact. energy: 1.388
local terms energy: -392.534495
where:
bonds (distance) C4'-P energy: -73.769
bonds (distance) P-C4' energy: -72.070
flat angles C4'-P-C4' energy: -83.113
flat angles P-C4'-P energy: -57.117
tors. eta vs tors. theta energy: -106.466
Dist. restrs. and SS energy: 5.196 (S_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: 228
Temperature: 1.000000
Total energy: -1288.667665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.667665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.792569 (E_RNA)
where:
Base-Base interactions energy: -927.032
where: short stacking energy: -365.773
Base-Backbone interact. energy: -1.496
local terms energy: -365.263611
where:
bonds (distance) C4'-P energy: -69.269
bonds (distance) P-C4' energy: -69.707
flat angles C4'-P-C4' energy: -82.243
flat angles P-C4'-P energy: -47.984
tors. eta vs tors. theta energy: -96.062
Dist. restrs. and SS energy: 5.125 (S_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: 228
Temperature: 1.050000
Total energy: -1273.914046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.914046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.505856 (E_RNA)
where:
Base-Base interactions energy: -915.075
where: short stacking energy: -364.390
Base-Backbone interact. energy: 7.780
local terms energy: -369.210630
where:
bonds (distance) C4'-P energy: -65.484
bonds (distance) P-C4' energy: -66.651
flat angles C4'-P-C4' energy: -72.507
flat angles P-C4'-P energy: -53.880
tors. eta vs tors. theta energy: -110.689
Dist. restrs. and SS energy: 2.592 (S_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: 228
Temperature: 1.100000
Total energy: -1236.004166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.004166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.031798 (E_RNA)
where:
Base-Base interactions energy: -859.489
where: short stacking energy: -336.637
Base-Backbone interact. energy: -1.528
local terms energy: -378.014690
where:
bonds (distance) C4'-P energy: -71.790
bonds (distance) P-C4' energy: -74.201
flat angles C4'-P-C4' energy: -78.863
flat angles P-C4'-P energy: -47.862
tors. eta vs tors. theta energy: -105.298
Dist. restrs. and SS energy: 3.028 (S_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: -1208.207093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.924280 (E_RNA)
where:
Base-Base interactions energy: -872.721
where: short stacking energy: -353.281
Base-Backbone interact. energy: 0.593
local terms energy: -346.796672
where:
bonds (distance) C4'-P energy: -65.132
bonds (distance) P-C4' energy: -57.131
flat angles C4'-P-C4' energy: -73.675
flat angles P-C4'-P energy: -60.126
tors. eta vs tors. theta energy: -90.733
Dist. restrs. and SS energy: 10.717 (S_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: 228
Temperature: 1.200000
Total energy: -1122.896696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.896696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.455084 (E_RNA)
where:
Base-Base interactions energy: -826.347
where: short stacking energy: -327.014
Base-Backbone interact. energy: -2.011
local terms energy: -302.097008
where:
bonds (distance) C4'-P energy: -57.296
bonds (distance) P-C4' energy: -50.870
flat angles C4'-P-C4' energy: -70.121
flat angles P-C4'-P energy: -36.179
tors. eta vs tors. theta energy: -87.631
Dist. restrs. and SS energy: 7.558 (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: 10
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -1084.995981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.995981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.841522 (E_RNA)
where:
Base-Base interactions energy: -773.625
where: short stacking energy: -298.826
Base-Backbone interact. energy: 0.672
local terms energy: -315.888839
where:
bonds (distance) C4'-P energy: -54.778
bonds (distance) P-C4' energy: -60.601
flat angles C4'-P-C4' energy: -75.026
flat angles P-C4'-P energy: -38.835
tors. eta vs tors. theta energy: -86.648
Dist. restrs. and SS energy: 3.846 (S_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: -963.996677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.996677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.765932 (E_RNA)
where:
Base-Base interactions energy: -694.357
where: short stacking energy: -281.345
Base-Backbone interact. energy: 2.838
local terms energy: -289.246810
where:
bonds (distance) C4'-P energy: -51.028
bonds (distance) P-C4' energy: -63.613
flat angles C4'-P-C4' energy: -63.913
flat angles P-C4'-P energy: -37.732
tors. eta vs tors. theta energy: -72.960
Dist. restrs. and SS energy: 16.769 (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: 3
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -954.917822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.917822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.951067 (E_RNA)
where:
Base-Base interactions energy: -684.912
where: short stacking energy: -257.701
Base-Backbone interact. energy: 9.890
local terms energy: -297.929106
where:
bonds (distance) C4'-P energy: -64.658
bonds (distance) P-C4' energy: -56.858
flat angles C4'-P-C4' energy: -63.127
flat angles P-C4'-P energy: -52.623
tors. eta vs tors. theta energy: -60.663
Dist. restrs. and SS energy: 18.033 (S_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: -1399.829303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.829303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.368503 (E_RNA)
where:
Base-Base interactions energy: -994.674
where: short stacking energy: -407.516
Base-Backbone interact. energy: 0.560
local terms energy: -407.254487
where:
bonds (distance) C4'-P energy: -74.989
bonds (distance) P-C4' energy: -75.246
flat angles C4'-P-C4' energy: -82.472
flat angles P-C4'-P energy: -53.976
tors. eta vs tors. theta energy: -120.571
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: 2, replica: 9
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1333.271329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.271329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.792614 (E_RNA)
where:
Base-Base interactions energy: -955.715
where: short stacking energy: -350.917
Base-Backbone interact. energy: 2.593
local terms energy: -381.670219
where:
bonds (distance) C4'-P energy: -65.680
bonds (distance) P-C4' energy: -79.512
flat angles C4'-P-C4' energy: -83.323
flat angles P-C4'-P energy: -56.580
tors. eta vs tors. theta energy: -96.575
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: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1328.615182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.615182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.992373 (E_RNA)
where:
Base-Base interactions energy: -946.915
where: short stacking energy: -378.824
Base-Backbone interact. energy: -0.925
local terms energy: -383.152947
where:
bonds (distance) C4'-P energy: -77.189
bonds (distance) P-C4' energy: -67.540
flat angles C4'-P-C4' energy: -84.698
flat angles P-C4'-P energy: -49.541
tors. eta vs tors. theta energy: -104.186
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: 4, replica: 8
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1293.561427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.561427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.822216 (E_RNA)
where:
Base-Base interactions energy: -921.009
where: short stacking energy: -384.269
Base-Backbone interact. energy: -3.139
local terms energy: -372.673826
where:
bonds (distance) C4'-P energy: -64.158
bonds (distance) P-C4' energy: -62.910
flat angles C4'-P-C4' energy: -84.979
flat angles P-C4'-P energy: -49.324
tors. eta vs tors. theta energy: -111.302
Dist. restrs. and SS energy: 3.261 (S_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: -1242.273394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.273394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.521748 (E_RNA)
where:
Base-Base interactions energy: -903.323
where: short stacking energy: -367.109
Base-Backbone interact. energy: -0.661
local terms energy: -341.537588
where:
bonds (distance) C4'-P energy: -51.191
bonds (distance) P-C4' energy: -65.258
flat angles C4'-P-C4' energy: -70.134
flat angles P-C4'-P energy: -45.969
tors. eta vs tors. theta energy: -108.986
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: 6
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1201.156120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.156120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.094049 (E_RNA)
where:
Base-Base interactions energy: -852.878
where: short stacking energy: -349.501
Base-Backbone interact. energy: -3.632
local terms energy: -355.583630
where:
bonds (distance) C4'-P energy: -63.338
bonds (distance) P-C4' energy: -75.019
flat angles C4'-P-C4' energy: -78.896
flat angles P-C4'-P energy: -44.321
tors. eta vs tors. theta energy: -94.010
Dist. restrs. and SS energy: 10.938 (S_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: 229
Temperature: 1.200000
Total energy: -1132.129180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.129180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.032293 (E_RNA)
where:
Base-Base interactions energy: -787.959
where: short stacking energy: -307.037
Base-Backbone interact. energy: -1.368
local terms energy: -348.704763
where:
bonds (distance) C4'-P energy: -68.503
bonds (distance) P-C4' energy: -69.512
flat angles C4'-P-C4' energy: -80.761
flat angles P-C4'-P energy: -46.437
tors. eta vs tors. theta energy: -83.492
Dist. restrs. and SS energy: 5.903 (S_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: -1011.255650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.255650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.986057 (E_RNA)
where:
Base-Base interactions energy: -716.519
where: short stacking energy: -262.889
Base-Backbone interact. energy: -1.153
local terms energy: -308.314590
where:
bonds (distance) C4'-P energy: -68.444
bonds (distance) P-C4' energy: -65.757
flat angles C4'-P-C4' energy: -64.863
flat angles P-C4'-P energy: -36.617
tors. eta vs tors. theta energy: -72.633
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: 9, replica: 10
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -1047.686557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.686557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.943072 (E_RNA)
where:
Base-Base interactions energy: -794.553
where: short stacking energy: -301.864
Base-Backbone interact. energy: -0.120
local terms energy: -261.270953
where:
bonds (distance) C4'-P energy: -39.589
bonds (distance) P-C4' energy: -57.639
flat angles C4'-P-C4' energy: -69.699
flat angles P-C4'-P energy: -27.585
tors. eta vs tors. theta energy: -66.759
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: 10, replica: 3
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -925.770773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.770773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.154657 (E_RNA)
where:
Base-Base interactions energy: -663.899
where: short stacking energy: -257.382
Base-Backbone interact. energy: 3.853
local terms energy: -284.108104
where:
bonds (distance) C4'-P energy: -52.844
bonds (distance) P-C4' energy: -59.910
flat angles C4'-P-C4' energy: -71.063
flat angles P-C4'-P energy: -35.750
tors. eta vs tors. theta energy: -64.541
Dist. restrs. and SS energy: 18.384 (S_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: -1413.071168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.071168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.260931 (E_RNA)
where:
Base-Base interactions energy: -1011.701
where: short stacking energy: -415.581
Base-Backbone interact. energy: -0.822
local terms energy: -401.737790
where:
bonds (distance) C4'-P energy: -68.153
bonds (distance) P-C4' energy: -72.437
flat angles C4'-P-C4' energy: -86.011
flat angles P-C4'-P energy: -61.568
tors. eta vs tors. theta energy: -113.569
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: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1329.222381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.222381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.961255 (E_RNA)
where:
Base-Base interactions energy: -953.490
where: short stacking energy: -370.107
Base-Backbone interact. energy: -3.144
local terms energy: -376.327667
where:
bonds (distance) C4'-P energy: -78.314
bonds (distance) P-C4' energy: -71.798
flat angles C4'-P-C4' energy: -76.013
flat angles P-C4'-P energy: -56.483
tors. eta vs tors. theta energy: -93.719
Dist. restrs. and SS energy: 3.739 (S_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: 230
Temperature: 1.000000
Total energy: -1332.473034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.473034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.210753 (E_RNA)
where:
Base-Base interactions energy: -961.752
where: short stacking energy: -383.264
Base-Backbone interact. energy: -2.596
local terms energy: -370.863097
where:
bonds (distance) C4'-P energy: -62.495
bonds (distance) P-C4' energy: -75.647
flat angles C4'-P-C4' energy: -77.974
flat angles P-C4'-P energy: -49.353
tors. eta vs tors. theta energy: -105.393
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: 4, replica: 8
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1278.152065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.152065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.468527 (E_RNA)
where:
Base-Base interactions energy: -931.156
where: short stacking energy: -375.461
Base-Backbone interact. energy: 2.470
local terms energy: -351.782170
where:
bonds (distance) C4'-P energy: -49.614
bonds (distance) P-C4' energy: -54.620
flat angles C4'-P-C4' energy: -82.418
flat angles P-C4'-P energy: -57.173
tors. eta vs tors. theta energy: -107.957
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: 5, replica: 1
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1227.251925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.251925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.133371 (E_RNA)
where:
Base-Base interactions energy: -892.686
where: short stacking energy: -359.038
Base-Backbone interact. energy: -1.540
local terms energy: -336.906747
where:
bonds (distance) C4'-P energy: -51.106
bonds (distance) P-C4' energy: -57.267
flat angles C4'-P-C4' energy: -78.002
flat angles P-C4'-P energy: -48.779
tors. eta vs tors. theta energy: -101.753
Dist. restrs. and SS energy: 3.881 (S_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: 230
Temperature: 1.150000
Total energy: -1173.314047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.314047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.203557 (E_RNA)
where:
Base-Base interactions energy: -856.362
where: short stacking energy: -331.257
Base-Backbone interact. energy: 1.216
local terms energy: -324.057578
where:
bonds (distance) C4'-P energy: -50.463
bonds (distance) P-C4' energy: -60.724
flat angles C4'-P-C4' energy: -75.187
flat angles P-C4'-P energy: -45.352
tors. eta vs tors. theta energy: -92.331
Dist. restrs. and SS energy: 5.890 (S_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: 230
Temperature: 1.200000
Total energy: -1117.265987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.265987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.769369 (E_RNA)
where:
Base-Base interactions energy: -807.696
where: short stacking energy: -303.246
Base-Backbone interact. energy: 1.224
local terms energy: -317.297903
where:
bonds (distance) C4'-P energy: -54.419
bonds (distance) P-C4' energy: -66.146
flat angles C4'-P-C4' energy: -70.390
flat angles P-C4'-P energy: -40.097
tors. eta vs tors. theta energy: -86.246
Dist. restrs. and SS energy: 6.503 (S_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: 230
Temperature: 1.250000
Total energy: -1024.072339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.072339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.219207 (E_RNA)
where:
Base-Base interactions energy: -721.431
where: short stacking energy: -286.729
Base-Backbone interact. energy: -1.638
local terms energy: -315.150653
where:
bonds (distance) C4'-P energy: -50.660
bonds (distance) P-C4' energy: -84.176
flat angles C4'-P-C4' energy: -62.847
flat angles P-C4'-P energy: -35.776
tors. eta vs tors. theta energy: -81.691
Dist. restrs. and SS energy: 14.147 (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: 10
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -1004.981553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.981553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.599931 (E_RNA)
where:
Base-Base interactions energy: -723.348
where: short stacking energy: -272.874
Base-Backbone interact. energy: 0.780
local terms energy: -289.031792
where:
bonds (distance) C4'-P energy: -50.455
bonds (distance) P-C4' energy: -69.359
flat angles C4'-P-C4' energy: -61.030
flat angles P-C4'-P energy: -31.661
tors. eta vs tors. theta energy: -76.527
Dist. restrs. and SS energy: 6.618 (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: 230
Temperature: 1.350000
Total energy: -928.573086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.573086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.506736 (E_RNA)
where:
Base-Base interactions energy: -661.674
where: short stacking energy: -258.057
Base-Backbone interact. energy: 5.185
local terms energy: -288.017555
where:
bonds (distance) C4'-P energy: -57.499
bonds (distance) P-C4' energy: -58.170
flat angles C4'-P-C4' energy: -66.412
flat angles P-C4'-P energy: -30.172
tors. eta vs tors. theta energy: -75.764
Dist. restrs. and SS energy: 15.934 (S_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: -1403.226970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.226970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.434611 (E_RNA)
where:
Base-Base interactions energy: -998.730
where: short stacking energy: -398.784
Base-Backbone interact. energy: 0.196
local terms energy: -405.900659
where:
bonds (distance) C4'-P energy: -71.801
bonds (distance) P-C4' energy: -79.994
flat angles C4'-P-C4' energy: -83.100
flat angles P-C4'-P energy: -57.326
tors. eta vs tors. theta energy: -113.681
Dist. restrs. and SS energy: 1.208 (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: 9
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1315.455258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.455258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.708869 (E_RNA)
where:
Base-Base interactions energy: -950.770
where: short stacking energy: -363.406
Base-Backbone interact. energy: -1.716
local terms energy: -366.222849
where:
bonds (distance) C4'-P energy: -58.969
bonds (distance) P-C4' energy: -72.653
flat angles C4'-P-C4' energy: -80.133
flat angles P-C4'-P energy: -55.944
tors. eta vs tors. theta energy: -98.523
Dist. restrs. and SS energy: 3.254 (S_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: 231
Temperature: 1.000000
Total energy: -1314.149555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.149555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.894707 (E_RNA)
where:
Base-Base interactions energy: -942.153
where: short stacking energy: -363.895
Base-Backbone interact. energy: 0.817
local terms energy: -376.558988
where:
bonds (distance) C4'-P energy: -69.456
bonds (distance) P-C4' energy: -62.615
flat angles C4'-P-C4' energy: -77.475
flat angles P-C4'-P energy: -60.686
tors. eta vs tors. theta energy: -106.326
Dist. restrs. and SS energy: 3.745 (S_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: 231
Temperature: 1.050000
Total energy: -1299.943738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.943738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.674388 (E_RNA)
where:
Base-Base interactions energy: -925.754
where: short stacking energy: -383.133
Base-Backbone interact. energy: -2.087
local terms energy: -375.832861
where:
bonds (distance) C4'-P energy: -66.063
bonds (distance) P-C4' energy: -65.829
flat angles C4'-P-C4' energy: -70.609
flat angles P-C4'-P energy: -62.380
tors. eta vs tors. theta energy: -110.951
Dist. restrs. and SS energy: 3.731 (S_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: -1208.790799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.790799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.833502 (E_RNA)
where:
Base-Base interactions energy: -876.569
where: short stacking energy: -348.918
Base-Backbone interact. energy: -0.773
local terms energy: -337.491640
where:
bonds (distance) C4'-P energy: -70.130
bonds (distance) P-C4' energy: -71.296
flat angles C4'-P-C4' energy: -66.960
flat angles P-C4'-P energy: -31.020
tors. eta vs tors. theta energy: -98.085
Dist. restrs. and SS energy: 6.043 (S_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: 231
Temperature: 1.150000
Total energy: -1153.638735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.638735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.841181 (E_RNA)
where:
Base-Base interactions energy: -822.424
where: short stacking energy: -321.769
Base-Backbone interact. energy: -2.001
local terms energy: -336.415724
where:
bonds (distance) C4'-P energy: -66.233
bonds (distance) P-C4' energy: -59.653
flat angles C4'-P-C4' energy: -73.494
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -94.893
Dist. restrs. and SS energy: 7.202 (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: 6
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1162.480480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.480480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.433869 (E_RNA)
where:
Base-Base interactions energy: -834.240
where: short stacking energy: -327.358
Base-Backbone interact. energy: -1.106
local terms energy: -332.087773
where:
bonds (distance) C4'-P energy: -53.951
bonds (distance) P-C4' energy: -60.652
flat angles C4'-P-C4' energy: -74.426
flat angles P-C4'-P energy: -50.133
tors. eta vs tors. theta energy: -92.926
Dist. restrs. and SS energy: 4.953 (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: 10
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -1039.603609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.603609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.031329 (E_RNA)
where:
Base-Base interactions energy: -759.299
where: short stacking energy: -293.398
Base-Backbone interact. energy: -2.074
local terms energy: -281.658091
where:
bonds (distance) C4'-P energy: -53.240
bonds (distance) P-C4' energy: -60.127
flat angles C4'-P-C4' energy: -57.696
flat angles P-C4'-P energy: -32.461
tors. eta vs tors. theta energy: -78.133
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: 4
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -994.295744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.295744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.106785 (E_RNA)
where:
Base-Base interactions energy: -733.626
where: short stacking energy: -278.398
Base-Backbone interact. energy: -3.269
local terms energy: -271.211530
where:
bonds (distance) C4'-P energy: -51.665
bonds (distance) P-C4' energy: -43.698
flat angles C4'-P-C4' energy: -69.203
flat angles P-C4'-P energy: -24.903
tors. eta vs tors. theta energy: -81.742
Dist. restrs. and SS energy: 13.811 (S_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: 231
Temperature: 1.350000
Total energy: -926.302944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.302944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.601585 (E_RNA)
where:
Base-Base interactions energy: -674.603
where: short stacking energy: -259.553
Base-Backbone interact. energy: 2.330
local terms energy: -271.328089
where:
bonds (distance) C4'-P energy: -48.966
bonds (distance) P-C4' energy: -55.489
flat angles C4'-P-C4' energy: -63.078
flat angles P-C4'-P energy: -41.479
tors. eta vs tors. theta energy: -62.316
Dist. restrs. and SS energy: 17.299 (S_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: -1402.857851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.857851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.512701 (E_RNA)
where:
Base-Base interactions energy: -1009.012
where: short stacking energy: -415.784
Base-Backbone interact. energy: -2.948
local terms energy: -392.552668
where:
bonds (distance) C4'-P energy: -70.431
bonds (distance) P-C4' energy: -63.502
flat angles C4'-P-C4' energy: -85.908
flat angles P-C4'-P energy: -54.089
tors. eta vs tors. theta energy: -118.622
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: 2, replica: 9
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1312.729235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.729235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.201954 (E_RNA)
where:
Base-Base interactions energy: -946.259
where: short stacking energy: -367.535
Base-Backbone interact. energy: -2.192
local terms energy: -366.750587
where:
bonds (distance) C4'-P energy: -68.276
bonds (distance) P-C4' energy: -61.719
flat angles C4'-P-C4' energy: -82.598
flat angles P-C4'-P energy: -55.900
tors. eta vs tors. theta energy: -98.256
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: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1334.249017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.249017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.863769 (E_RNA)
where:
Base-Base interactions energy: -960.463
where: short stacking energy: -392.899
Base-Backbone interact. energy: -1.475
local terms energy: -375.925997
where:
bonds (distance) C4'-P energy: -70.429
bonds (distance) P-C4' energy: -70.848
flat angles C4'-P-C4' energy: -81.466
flat angles P-C4'-P energy: -51.017
tors. eta vs tors. theta energy: -102.165
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: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1286.831544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.831544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.614229 (E_RNA)
where:
Base-Base interactions energy: -929.294
where: short stacking energy: -359.361
Base-Backbone interact. energy: -0.948
local terms energy: -363.372268
where:
bonds (distance) C4'-P energy: -70.447
bonds (distance) P-C4' energy: -64.090
flat angles C4'-P-C4' energy: -74.044
flat angles P-C4'-P energy: -54.018
tors. eta vs tors. theta energy: -100.773
Dist. restrs. and SS energy: 6.783 (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: 1
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1217.316557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.316557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.653918 (E_RNA)
where:
Base-Base interactions energy: -864.358
where: short stacking energy: -337.503
Base-Backbone interact. energy: -0.653
local terms energy: -358.643361
where:
bonds (distance) C4'-P energy: -67.845
bonds (distance) P-C4' energy: -72.421
flat angles C4'-P-C4' energy: -77.996
flat angles P-C4'-P energy: -50.352
tors. eta vs tors. theta energy: -90.029
Dist. restrs. and SS energy: 6.337 (S_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: 232
Temperature: 1.150000
Total energy: -1143.271747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.271747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.968665 (E_RNA)
where:
Base-Base interactions energy: -843.285
where: short stacking energy: -332.998
Base-Backbone interact. energy: 6.697
local terms energy: -312.381564
where:
bonds (distance) C4'-P energy: -58.172
bonds (distance) P-C4' energy: -65.890
flat angles C4'-P-C4' energy: -64.496
flat angles P-C4'-P energy: -37.327
tors. eta vs tors. theta energy: -86.497
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: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1136.722848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.722848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.716437 (E_RNA)
where:
Base-Base interactions energy: -817.856
where: short stacking energy: -330.049
Base-Backbone interact. energy: 0.636
local terms energy: -331.495877
where:
bonds (distance) C4'-P energy: -56.935
bonds (distance) P-C4' energy: -73.050
flat angles C4'-P-C4' energy: -66.073
flat angles P-C4'-P energy: -52.842
tors. eta vs tors. theta energy: -82.595
Dist. restrs. and SS energy: 11.994 (S_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: -1054.168102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.168102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.773690 (E_RNA)
where:
Base-Base interactions energy: -746.632
where: short stacking energy: -293.174
Base-Backbone interact. energy: -0.621
local terms energy: -315.520503
where:
bonds (distance) C4'-P energy: -62.042
bonds (distance) P-C4' energy: -71.482
flat angles C4'-P-C4' energy: -61.845
flat angles P-C4'-P energy: -43.301
tors. eta vs tors. theta energy: -76.851
Dist. restrs. and SS energy: 8.606 (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: 232
Temperature: 1.300000
Total energy: -1030.532823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.532823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.815499 (E_RNA)
where:
Base-Base interactions energy: -751.939
where: short stacking energy: -269.040
Base-Backbone interact. energy: -1.048
local terms energy: -292.828941
where:
bonds (distance) C4'-P energy: -48.739
bonds (distance) P-C4' energy: -66.203
flat angles C4'-P-C4' energy: -67.240
flat angles P-C4'-P energy: -40.269
tors. eta vs tors. theta energy: -70.377
Dist. restrs. and SS energy: 15.283 (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: 3
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -919.365946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.365946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.718479 (E_RNA)
where:
Base-Base interactions energy: -632.862
where: short stacking energy: -237.172
Base-Backbone interact. energy: -0.656
local terms energy: -296.200667
where:
bonds (distance) C4'-P energy: -48.122
bonds (distance) P-C4' energy: -66.157
flat angles C4'-P-C4' energy: -70.545
flat angles P-C4'-P energy: -44.800
tors. eta vs tors. theta energy: -66.576
Dist. restrs. and SS energy: 10.353 (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: 5
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1408.334293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.334293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.449643 (E_RNA)
where:
Base-Base interactions energy: -1012.274
where: short stacking energy: -426.293
Base-Backbone interact. energy: -2.105
local terms energy: -396.071010
where:
bonds (distance) C4'-P energy: -60.171
bonds (distance) P-C4' energy: -70.797
flat angles C4'-P-C4' energy: -84.383
flat angles P-C4'-P energy: -60.987
tors. eta vs tors. theta energy: -119.733
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: 8
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1343.267253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.267253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.385572 (E_RNA)
where:
Base-Base interactions energy: -956.787
where: short stacking energy: -395.883
Base-Backbone interact. energy: -1.367
local terms energy: -389.231355
where:
bonds (distance) C4'-P energy: -66.245
bonds (distance) P-C4' energy: -79.013
flat angles C4'-P-C4' energy: -82.662
flat angles P-C4'-P energy: -45.850
tors. eta vs tors. theta energy: -115.462
Dist. restrs. and SS energy: 4.118 (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: 233
Temperature: 1.000000
Total energy: -1302.733106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.733106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.061527 (E_RNA)
where:
Base-Base interactions energy: -938.163
where: short stacking energy: -350.496
Base-Backbone interact. energy: -3.210
local terms energy: -366.688379
where:
bonds (distance) C4'-P energy: -72.002
bonds (distance) P-C4' energy: -72.932
flat angles C4'-P-C4' energy: -72.525
flat angles P-C4'-P energy: -56.094
tors. eta vs tors. theta energy: -93.136
Dist. restrs. and SS energy: 5.328 (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: 7
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1292.315946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.315946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.641190 (E_RNA)
where:
Base-Base interactions energy: -940.328
where: short stacking energy: -379.519
Base-Backbone interact. energy: -0.188
local terms energy: -357.125840
where:
bonds (distance) C4'-P energy: -58.866
bonds (distance) P-C4' energy: -66.677
flat angles C4'-P-C4' energy: -82.833
flat angles P-C4'-P energy: -43.694
tors. eta vs tors. theta energy: -105.057
Dist. restrs. and SS energy: 5.325 (S_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: 233
Temperature: 1.100000
Total energy: -1204.956309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.956309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.221752 (E_RNA)
where:
Base-Base interactions energy: -871.950
where: short stacking energy: -341.851
Base-Backbone interact. energy: -0.448
local terms energy: -335.823526
where:
bonds (distance) C4'-P energy: -61.075
bonds (distance) P-C4' energy: -63.699
flat angles C4'-P-C4' energy: -71.994
flat angles P-C4'-P energy: -42.049
tors. eta vs tors. theta energy: -97.006
Dist. restrs. and SS energy: 3.265 (S_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: 233
Temperature: 1.150000
Total energy: -1176.689783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.689783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.734769 (E_RNA)
where:
Base-Base interactions energy: -856.139
where: short stacking energy: -328.125
Base-Backbone interact. energy: 2.680
local terms energy: -328.276017
where:
bonds (distance) C4'-P energy: -62.348
bonds (distance) P-C4' energy: -73.239
flat angles C4'-P-C4' energy: -65.845
flat angles P-C4'-P energy: -41.804
tors. eta vs tors. theta energy: -85.041
Dist. restrs. and SS energy: 5.045 (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: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1108.033066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.033066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.109469 (E_RNA)
where:
Base-Base interactions energy: -819.465
where: short stacking energy: -321.228
Base-Backbone interact. energy: -1.777
local terms energy: -297.867151
where:
bonds (distance) C4'-P energy: -52.609
bonds (distance) P-C4' energy: -61.603
flat angles C4'-P-C4' energy: -64.714
flat angles P-C4'-P energy: -36.934
tors. eta vs tors. theta energy: -82.007
Dist. restrs. and SS energy: 11.076 (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: 233
Temperature: 1.250000
Total energy: -1054.935004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.697487 (E_RNA)
where:
Base-Base interactions energy: -766.398
where: short stacking energy: -298.259
Base-Backbone interact. energy: -1.298
local terms energy: -297.001634
where:
bonds (distance) C4'-P energy: -47.100
bonds (distance) P-C4' energy: -69.787
flat angles C4'-P-C4' energy: -70.885
flat angles P-C4'-P energy: -36.294
tors. eta vs tors. theta energy: -72.936
Dist. restrs. and SS energy: 9.762 (S_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: -1096.212052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.212052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.162533 (E_RNA)
where:
Base-Base interactions energy: -779.021
where: short stacking energy: -315.099
Base-Backbone interact. energy: 1.423
local terms energy: -323.564891
where:
bonds (distance) C4'-P energy: -53.306
bonds (distance) P-C4' energy: -68.364
flat angles C4'-P-C4' energy: -72.038
flat angles P-C4'-P energy: -43.671
tors. eta vs tors. theta energy: -86.186
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: 3
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -883.020348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.020348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.306615 (E_RNA)
where:
Base-Base interactions energy: -651.446
where: short stacking energy: -261.957
Base-Backbone interact. energy: -2.837
local terms energy: -243.023872
where:
bonds (distance) C4'-P energy: -39.908
bonds (distance) P-C4' energy: -50.237
flat angles C4'-P-C4' energy: -62.481
flat angles P-C4'-P energy: -32.209
tors. eta vs tors. theta energy: -58.189
Dist. restrs. and SS energy: 14.286 (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: 5
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1404.626482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.626482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.002787 (E_RNA)
where:
Base-Base interactions energy: -1000.456
where: short stacking energy: -411.634
Base-Backbone interact. energy: -0.922
local terms energy: -404.624270
where:
bonds (distance) C4'-P energy: -73.817
bonds (distance) P-C4' energy: -70.682
flat angles C4'-P-C4' energy: -81.096
flat angles P-C4'-P energy: -62.399
tors. eta vs tors. theta energy: -116.630
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: 2, replica: 8
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1344.725511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.725511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.601104 (E_RNA)
where:
Base-Base interactions energy: -952.826
where: short stacking energy: -380.915
Base-Backbone interact. energy: -2.659
local terms energy: -393.116133
where:
bonds (distance) C4'-P energy: -73.342
bonds (distance) P-C4' energy: -68.644
flat angles C4'-P-C4' energy: -81.624
flat angles P-C4'-P energy: -63.361
tors. eta vs tors. theta energy: -106.146
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: 3, replica: 7
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1315.447048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.447048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.971789 (E_RNA)
where:
Base-Base interactions energy: -948.327
where: short stacking energy: -379.128
Base-Backbone interact. energy: -0.164
local terms energy: -372.480707
where:
bonds (distance) C4'-P energy: -55.627
bonds (distance) P-C4' energy: -70.272
flat angles C4'-P-C4' energy: -85.265
flat angles P-C4'-P energy: -57.460
tors. eta vs tors. theta energy: -103.857
Dist. restrs. and SS energy: 5.525 (S_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: 234
Temperature: 1.050000
Total energy: -1289.073035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.073035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.634024 (E_RNA)
where:
Base-Base interactions energy: -921.659
where: short stacking energy: -354.143
Base-Backbone interact. energy: -1.289
local terms energy: -370.686086
where:
bonds (distance) C4'-P energy: -63.864
bonds (distance) P-C4' energy: -74.781
flat angles C4'-P-C4' energy: -78.998
flat angles P-C4'-P energy: -54.821
tors. eta vs tors. theta energy: -98.222
Dist. restrs. and SS energy: 4.561 (S_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: 234
Temperature: 1.100000
Total energy: -1226.660502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.660502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.065478 (E_RNA)
where:
Base-Base interactions energy: -879.238
where: short stacking energy: -347.319
Base-Backbone interact. energy: 1.684
local terms energy: -353.511652
where:
bonds (distance) C4'-P energy: -48.918
bonds (distance) P-C4' energy: -68.476
flat angles C4'-P-C4' energy: -80.492
flat angles P-C4'-P energy: -47.037
tors. eta vs tors. theta energy: -108.589
Dist. restrs. and SS energy: 4.405 (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: 2
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1134.801098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.801098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.459431 (E_RNA)
where:
Base-Base interactions energy: -833.241
where: short stacking energy: -326.061
Base-Backbone interact. energy: 0.453
local terms energy: -310.671333
where:
bonds (distance) C4'-P energy: -57.515
bonds (distance) P-C4' energy: -69.427
flat angles C4'-P-C4' energy: -57.226
flat angles P-C4'-P energy: -44.989
tors. eta vs tors. theta energy: -81.514
Dist. restrs. and SS energy: 8.658 (S_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: 234
Temperature: 1.200000
Total energy: -1131.579183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.579183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.683751 (E_RNA)
where:
Base-Base interactions energy: -829.424
where: short stacking energy: -333.613
Base-Backbone interact. energy: -0.000
local terms energy: -310.259525
where:
bonds (distance) C4'-P energy: -45.990
bonds (distance) P-C4' energy: -54.400
flat angles C4'-P-C4' energy: -76.516
flat angles P-C4'-P energy: -47.188
tors. eta vs tors. theta energy: -86.165
Dist. restrs. and SS energy: 8.105 (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: 234
Temperature: 1.250000
Total energy: -1058.211331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.211331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.400611 (E_RNA)
where:
Base-Base interactions energy: -768.195
where: short stacking energy: -292.221
Base-Backbone interact. energy: 2.514
local terms energy: -303.719500
where:
bonds (distance) C4'-P energy: -57.272
bonds (distance) P-C4' energy: -62.170
flat angles C4'-P-C4' energy: -64.065
flat angles P-C4'-P energy: -42.835
tors. eta vs tors. theta energy: -77.377
Dist. restrs. and SS energy: 11.189 (S_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: -1080.358294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.070214 (E_RNA)
where:
Base-Base interactions energy: -780.497
where: short stacking energy: -299.707
Base-Backbone interact. energy: 2.296
local terms energy: -309.869284
where:
bonds (distance) C4'-P energy: -57.583
bonds (distance) P-C4' energy: -50.594
flat angles C4'-P-C4' energy: -76.189
flat angles P-C4'-P energy: -42.099
tors. eta vs tors. theta energy: -83.404
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: 10, replica: 3
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -896.225561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.225561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.184300 (E_RNA)
where:
Base-Base interactions energy: -651.114
where: short stacking energy: -259.846
Base-Backbone interact. energy: 3.135
local terms energy: -270.204738
where:
bonds (distance) C4'-P energy: -43.908
bonds (distance) P-C4' energy: -50.134
flat angles C4'-P-C4' energy: -68.605
flat angles P-C4'-P energy: -40.812
tors. eta vs tors. theta energy: -66.746
Dist. restrs. and SS energy: 21.959 (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: 235
Temperature: 0.900000
Total energy: -1387.434199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.434199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.248043 (E_RNA)
where:
Base-Base interactions energy: -968.531
where: short stacking energy: -401.923
Base-Backbone interact. energy: -0.841
local terms energy: -419.876014
where:
bonds (distance) C4'-P energy: -76.476
bonds (distance) P-C4' energy: -75.114
flat angles C4'-P-C4' energy: -83.307
flat angles P-C4'-P energy: -61.869
tors. eta vs tors. theta energy: -123.111
Dist. restrs. and SS energy: 1.814 (S_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: -1349.948652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.948652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.834362 (E_RNA)
where:
Base-Base interactions energy: -960.508
where: short stacking energy: -388.091
Base-Backbone interact. energy: -1.206
local terms energy: -390.119682
where:
bonds (distance) C4'-P energy: -69.366
bonds (distance) P-C4' energy: -74.404
flat angles C4'-P-C4' energy: -79.994
flat angles P-C4'-P energy: -58.903
tors. eta vs tors. theta energy: -107.452
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: 3, replica: 7
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1324.045143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.045143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.499868 (E_RNA)
where:
Base-Base interactions energy: -961.800
where: short stacking energy: -387.879
Base-Backbone interact. energy: -0.449
local terms energy: -366.251018
where:
bonds (distance) C4'-P energy: -63.387
bonds (distance) P-C4' energy: -60.519
flat angles C4'-P-C4' energy: -77.891
flat angles P-C4'-P energy: -62.379
tors. eta vs tors. theta energy: -102.075
Dist. restrs. and SS energy: 4.455 (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: 9
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1262.043402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.043402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.921755 (E_RNA)
where:
Base-Base interactions energy: -906.073
where: short stacking energy: -343.272
Base-Backbone interact. energy: 2.965
local terms energy: -364.814385
where:
bonds (distance) C4'-P energy: -61.869
bonds (distance) P-C4' energy: -74.992
flat angles C4'-P-C4' energy: -84.935
flat angles P-C4'-P energy: -46.189
tors. eta vs tors. theta energy: -96.829
Dist. restrs. and SS energy: 5.878 (S_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: 235
Temperature: 1.100000
Total energy: -1237.993030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.993030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.636675 (E_RNA)
where:
Base-Base interactions energy: -882.912
where: short stacking energy: -347.360
Base-Backbone interact. energy: 0.153
local terms energy: -359.877857
where:
bonds (distance) C4'-P energy: -56.509
bonds (distance) P-C4' energy: -71.079
flat angles C4'-P-C4' energy: -76.822
flat angles P-C4'-P energy: -53.267
tors. eta vs tors. theta energy: -102.200
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: 6, replica: 6
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1148.454042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.454042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.242392 (E_RNA)
where:
Base-Base interactions energy: -813.586
where: short stacking energy: -335.982
Base-Backbone interact. energy: 0.192
local terms energy: -345.849196
where:
bonds (distance) C4'-P energy: -72.016
bonds (distance) P-C4' energy: -49.761
flat angles C4'-P-C4' energy: -81.421
flat angles P-C4'-P energy: -48.106
tors. eta vs tors. theta energy: -94.545
Dist. restrs. and SS energy: 10.788 (S_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: 235
Temperature: 1.200000
Total energy: -1134.631462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.631462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.565210 (E_RNA)
where:
Base-Base interactions energy: -827.544
where: short stacking energy: -318.687
Base-Backbone interact. energy: 6.869
local terms energy: -323.890540
where:
bonds (distance) C4'-P energy: -68.489
bonds (distance) P-C4' energy: -51.227
flat angles C4'-P-C4' energy: -72.297
flat angles P-C4'-P energy: -49.942
tors. eta vs tors. theta energy: -81.935
Dist. restrs. and SS energy: 9.934 (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: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -1062.449088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.449088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.909707 (E_RNA)
where:
Base-Base interactions energy: -776.747
where: short stacking energy: -319.543
Base-Backbone interact. energy: -2.326
local terms energy: -296.837123
where:
bonds (distance) C4'-P energy: -54.464
bonds (distance) P-C4' energy: -51.073
flat angles C4'-P-C4' energy: -67.748
flat angles P-C4'-P energy: -38.944
tors. eta vs tors. theta energy: -84.609
Dist. restrs. and SS energy: 13.461 (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: 235
Temperature: 1.300000
Total energy: -1075.842003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.842003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.786124 (E_RNA)
where:
Base-Base interactions energy: -752.752
where: short stacking energy: -306.159
Base-Backbone interact. energy: 0.238
local terms energy: -329.272403
where:
bonds (distance) C4'-P energy: -60.290
bonds (distance) P-C4' energy: -68.841
flat angles C4'-P-C4' energy: -71.695
flat angles P-C4'-P energy: -44.861
tors. eta vs tors. theta energy: -83.585
Dist. restrs. and SS energy: 5.944 (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: 235
Temperature: 1.350000
Total energy: -934.833439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.833439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.091360 (E_RNA)
where:
Base-Base interactions energy: -683.740
where: short stacking energy: -254.566
Base-Backbone interact. energy: 2.938
local terms energy: -265.289561
where:
bonds (distance) C4'-P energy: -42.594
bonds (distance) P-C4' energy: -64.416
flat angles C4'-P-C4' energy: -55.512
flat angles P-C4'-P energy: -46.020
tors. eta vs tors. theta energy: -56.747
Dist. restrs. and SS energy: 11.258 (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: 236
Temperature: 0.900000
Total energy: -1411.750703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.750703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.137048 (E_RNA)
where:
Base-Base interactions energy: -1008.211
where: short stacking energy: -424.285
Base-Backbone interact. energy: -1.636
local terms energy: -404.289580
where:
bonds (distance) C4'-P energy: -76.576
bonds (distance) P-C4' energy: -71.997
flat angles C4'-P-C4' energy: -81.951
flat angles P-C4'-P energy: -53.544
tors. eta vs tors. theta energy: -120.222
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: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1329.619040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.619040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.939517 (E_RNA)
where:
Base-Base interactions energy: -942.417
where: short stacking energy: -387.158
Base-Backbone interact. energy: -1.381
local terms energy: -389.141589
where:
bonds (distance) C4'-P energy: -70.238
bonds (distance) P-C4' energy: -74.732
flat angles C4'-P-C4' energy: -74.041
flat angles P-C4'-P energy: -59.657
tors. eta vs tors. theta energy: -110.474
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: 3, replica: 7
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1316.133271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.133271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.355761 (E_RNA)
where:
Base-Base interactions energy: -939.550
where: short stacking energy: -373.226
Base-Backbone interact. energy: -2.044
local terms energy: -380.761269
where:
bonds (distance) C4'-P energy: -77.262
bonds (distance) P-C4' energy: -69.234
flat angles C4'-P-C4' energy: -77.805
flat angles P-C4'-P energy: -52.444
tors. eta vs tors. theta energy: -104.017
Dist. restrs. and SS energy: 6.222 (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: 9
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1255.539446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.539446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.380155 (E_RNA)
where:
Base-Base interactions energy: -906.890
where: short stacking energy: -364.370
Base-Backbone interact. energy: -1.223
local terms energy: -352.267515
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -72.076
flat angles C4'-P-C4' energy: -80.597
flat angles P-C4'-P energy: -47.047
tors. eta vs tors. theta energy: -92.875
Dist. restrs. and SS energy: 4.841 (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: 6
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1204.728197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.728197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.875987 (E_RNA)
where:
Base-Base interactions energy: -865.592
where: short stacking energy: -342.246
Base-Backbone interact. energy: -2.402
local terms energy: -344.882267
where:
bonds (distance) C4'-P energy: -54.650
bonds (distance) P-C4' energy: -65.423
flat angles C4'-P-C4' energy: -74.076
flat angles P-C4'-P energy: -56.446
tors. eta vs tors. theta energy: -94.286
Dist. restrs. and SS energy: 8.148 (S_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: 236
Temperature: 1.150000
Total energy: -1223.301383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.301383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.533706 (E_RNA)
where:
Base-Base interactions energy: -894.209
where: short stacking energy: -355.015
Base-Backbone interact. energy: -2.548
local terms energy: -332.776542
where:
bonds (distance) C4'-P energy: -64.550
bonds (distance) P-C4' energy: -59.095
flat angles C4'-P-C4' energy: -71.598
flat angles P-C4'-P energy: -41.290
tors. eta vs tors. theta energy: -96.244
Dist. restrs. and SS energy: 6.232 (S_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: 236
Temperature: 1.200000
Total energy: -1123.066300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.066300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.466813 (E_RNA)
where:
Base-Base interactions energy: -807.849
where: short stacking energy: -307.032
Base-Backbone interact. energy: -1.004
local terms energy: -322.613482
where:
bonds (distance) C4'-P energy: -68.078
bonds (distance) P-C4' energy: -60.518
flat angles C4'-P-C4' energy: -74.413
flat angles P-C4'-P energy: -44.551
tors. eta vs tors. theta energy: -75.053
Dist. restrs. and SS energy: 8.401 (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: 236
Temperature: 1.250000
Total energy: -1046.713104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.713104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.281593 (E_RNA)
where:
Base-Base interactions energy: -760.018
where: short stacking energy: -303.645
Base-Backbone interact. energy: -1.600
local terms energy: -303.664328
where:
bonds (distance) C4'-P energy: -49.532
bonds (distance) P-C4' energy: -62.470
flat angles C4'-P-C4' energy: -61.625
flat angles P-C4'-P energy: -52.520
tors. eta vs tors. theta energy: -77.518
Dist. restrs. and SS energy: 18.568 (S_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: -1047.659370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.659370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.670137 (E_RNA)
where:
Base-Base interactions energy: -755.921
where: short stacking energy: -296.814
Base-Backbone interact. energy: 4.769
local terms energy: -303.518543
where:
bonds (distance) C4'-P energy: -59.138
bonds (distance) P-C4' energy: -63.665
flat angles C4'-P-C4' energy: -54.495
flat angles P-C4'-P energy: -34.655
tors. eta vs tors. theta energy: -91.565
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: 10, replica: 3
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -892.278809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.278809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.663305 (E_RNA)
where:
Base-Base interactions energy: -617.420
where: short stacking energy: -246.559
Base-Backbone interact. energy: 1.768
local terms energy: -292.011452
where:
bonds (distance) C4'-P energy: -60.772
bonds (distance) P-C4' energy: -72.563
flat angles C4'-P-C4' energy: -64.486
flat angles P-C4'-P energy: -32.761
tors. eta vs tors. theta energy: -61.430
Dist. restrs. and SS energy: 15.384 (S_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: -1396.955258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.955258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.854383 (E_RNA)
where:
Base-Base interactions energy: -991.041
where: short stacking energy: -412.771
Base-Backbone interact. energy: -2.286
local terms energy: -404.527271
where:
bonds (distance) C4'-P energy: -68.618
bonds (distance) P-C4' energy: -66.271
flat angles C4'-P-C4' energy: -90.566
flat angles P-C4'-P energy: -63.363
tors. eta vs tors. theta energy: -115.710
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: 2, replica: 7
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1339.291759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.291759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.917006 (E_RNA)
where:
Base-Base interactions energy: -975.372
where: short stacking energy: -385.754
Base-Backbone interact. energy: 1.531
local terms energy: -369.075468
where:
bonds (distance) C4'-P energy: -67.405
bonds (distance) P-C4' energy: -67.265
flat angles C4'-P-C4' energy: -82.136
flat angles P-C4'-P energy: -51.557
tors. eta vs tors. theta energy: -100.712
Dist. restrs. and SS energy: 3.625 (S_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: 237
Temperature: 1.000000
Total energy: -1334.389622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.389622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.174122 (E_RNA)
where:
Base-Base interactions energy: -955.222
where: short stacking energy: -403.122
Base-Backbone interact. energy: 1.464
local terms energy: -384.416168
where:
bonds (distance) C4'-P energy: -63.944
bonds (distance) P-C4' energy: -62.347
flat angles C4'-P-C4' energy: -79.294
flat angles P-C4'-P energy: -60.466
tors. eta vs tors. theta energy: -118.365
Dist. restrs. and SS energy: 3.784 (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: 6
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1232.524166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.524166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.684043 (E_RNA)
where:
Base-Base interactions energy: -891.315
where: short stacking energy: -352.533
Base-Backbone interact. energy: -3.700
local terms energy: -346.669060
where:
bonds (distance) C4'-P energy: -71.377
bonds (distance) P-C4' energy: -60.531
flat angles C4'-P-C4' energy: -77.305
flat angles P-C4'-P energy: -45.899
tors. eta vs tors. theta energy: -91.558
Dist. restrs. and SS energy: 9.160 (S_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: 237
Temperature: 1.100000
Total energy: -1251.774075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.774075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.607037 (E_RNA)
where:
Base-Base interactions energy: -913.789
where: short stacking energy: -343.030
Base-Backbone interact. energy: 1.599
local terms energy: -343.416669
where:
bonds (distance) C4'-P energy: -61.127
bonds (distance) P-C4' energy: -60.212
flat angles C4'-P-C4' energy: -78.508
flat angles P-C4'-P energy: -52.263
tors. eta vs tors. theta energy: -91.307
Dist. restrs. and SS energy: 3.833 (S_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: 237
Temperature: 1.150000
Total energy: -1186.199361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.199361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.321418 (E_RNA)
where:
Base-Base interactions energy: -852.180
where: short stacking energy: -329.118
Base-Backbone interact. energy: 1.532
local terms energy: -339.673041
where:
bonds (distance) C4'-P energy: -67.969
bonds (distance) P-C4' energy: -64.487
flat angles C4'-P-C4' energy: -70.863
flat angles P-C4'-P energy: -43.530
tors. eta vs tors. theta energy: -92.824
Dist. restrs. and SS energy: 4.122 (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: 2
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1125.721303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.721303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.999069 (E_RNA)
where:
Base-Base interactions energy: -814.161
where: short stacking energy: -318.628
Base-Backbone interact. energy: 11.935
local terms energy: -335.772685
where:
bonds (distance) C4'-P energy: -64.590
bonds (distance) P-C4' energy: -72.874
flat angles C4'-P-C4' energy: -71.873
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -76.787
Dist. restrs. and SS energy: 12.278 (S_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: 237
Temperature: 1.250000
Total energy: -1036.628295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.628295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.666930 (E_RNA)
where:
Base-Base interactions energy: -754.730
where: short stacking energy: -293.921
Base-Backbone interact. energy: -2.294
local terms energy: -300.642664
where:
bonds (distance) C4'-P energy: -48.401
bonds (distance) P-C4' energy: -57.124
flat angles C4'-P-C4' energy: -74.851
flat angles P-C4'-P energy: -46.282
tors. eta vs tors. theta energy: -73.984
Dist. restrs. and SS energy: 21.039 (S_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: 237
Temperature: 1.300000
Total energy: -1050.398500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.398500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.362134 (E_RNA)
where:
Base-Base interactions energy: -770.407
where: short stacking energy: -296.534
Base-Backbone interact. energy: -1.628
local terms energy: -283.327532
where:
bonds (distance) C4'-P energy: -33.130
bonds (distance) P-C4' energy: -78.369
flat angles C4'-P-C4' energy: -61.652
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -83.982
Dist. restrs. and SS energy: 4.964 (S_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: 237
Temperature: 1.350000
Total energy: -920.911529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.911529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.640604 (E_RNA)
where:
Base-Base interactions energy: -685.912
where: short stacking energy: -258.429
Base-Backbone interact. energy: 1.412
local terms energy: -255.141060
where:
bonds (distance) C4'-P energy: -43.638
bonds (distance) P-C4' energy: -49.287
flat angles C4'-P-C4' energy: -69.924
flat angles P-C4'-P energy: -25.317
tors. eta vs tors. theta energy: -66.974
Dist. restrs. and SS energy: 18.729 (S_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: 238
Temperature: 0.900000
Total energy: -1362.868706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.868706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.666118 (E_RNA)
where:
Base-Base interactions energy: -975.685
where: short stacking energy: -388.693
Base-Backbone interact. energy: -2.495
local terms energy: -387.486566
where:
bonds (distance) C4'-P energy: -69.605
bonds (distance) P-C4' energy: -77.332
flat angles C4'-P-C4' energy: -83.795
flat angles P-C4'-P energy: -49.412
tors. eta vs tors. theta energy: -107.343
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: 2, replica: 5
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1364.772917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.772917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.210337 (E_RNA)
where:
Base-Base interactions energy: -974.838
where: short stacking energy: -409.688
Base-Backbone interact. energy: -0.079
local terms energy: -392.293846
where:
bonds (distance) C4'-P energy: -67.306
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -82.583
flat angles P-C4'-P energy: -55.144
tors. eta vs tors. theta energy: -124.170
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: 3, replica: 8
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1312.222881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.222881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.478388 (E_RNA)
where:
Base-Base interactions energy: -930.759
where: short stacking energy: -371.380
Base-Backbone interact. energy: -2.350
local terms energy: -380.369396
where:
bonds (distance) C4'-P energy: -61.066
bonds (distance) P-C4' energy: -73.992
flat angles C4'-P-C4' energy: -77.575
flat angles P-C4'-P energy: -52.832
tors. eta vs tors. theta energy: -114.905
Dist. restrs. and SS energy: 1.256 (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: 6
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1260.860949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.860949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.838949 (E_RNA)
where:
Base-Base interactions energy: -901.788
where: short stacking energy: -362.870
Base-Backbone interact. energy: -1.531
local terms energy: -363.519663
where:
bonds (distance) C4'-P energy: -70.450
bonds (distance) P-C4' energy: -63.740
flat angles C4'-P-C4' energy: -77.752
flat angles P-C4'-P energy: -49.604
tors. eta vs tors. theta energy: -101.974
Dist. restrs. and SS energy: 5.978 (S_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: 238
Temperature: 1.100000
Total energy: -1243.489420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.489420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.858974 (E_RNA)
where:
Base-Base interactions energy: -907.342
where: short stacking energy: -336.540
Base-Backbone interact. energy: 3.424
local terms energy: -342.940912
where:
bonds (distance) C4'-P energy: -69.470
bonds (distance) P-C4' energy: -62.462
flat angles C4'-P-C4' energy: -69.492
flat angles P-C4'-P energy: -49.553
tors. eta vs tors. theta energy: -91.965
Dist. restrs. and SS energy: 3.370 (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: 1
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1170.176548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.176548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.358660 (E_RNA)
where:
Base-Base interactions energy: -868.484
where: short stacking energy: -349.414
Base-Backbone interact. energy: -1.067
local terms energy: -302.808023
where:
bonds (distance) C4'-P energy: -51.998
bonds (distance) P-C4' energy: -46.908
flat angles C4'-P-C4' energy: -69.369
flat angles P-C4'-P energy: -38.432
tors. eta vs tors. theta energy: -96.101
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: 7, replica: 2
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1088.903736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.903736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.120370 (E_RNA)
where:
Base-Base interactions energy: -787.510
where: short stacking energy: -313.735
Base-Backbone interact. energy: -1.051
local terms energy: -309.560019
where:
bonds (distance) C4'-P energy: -64.438
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -66.359
flat angles P-C4'-P energy: -35.592
tors. eta vs tors. theta energy: -79.810
Dist. restrs. and SS energy: 9.217 (S_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: 238
Temperature: 1.250000
Total energy: -1121.038487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.310042 (E_RNA)
where:
Base-Base interactions energy: -802.748
where: short stacking energy: -323.688
Base-Backbone interact. energy: -0.695
local terms energy: -332.866909
where:
bonds (distance) C4'-P energy: -68.497
bonds (distance) P-C4' energy: -67.598
flat angles C4'-P-C4' energy: -70.202
flat angles P-C4'-P energy: -45.629
tors. eta vs tors. theta energy: -80.941
Dist. restrs. and SS energy: 15.272 (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: 10
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -1087.544531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.544531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.413945 (E_RNA)
where:
Base-Base interactions energy: -773.709
where: short stacking energy: -309.635
Base-Backbone interact. energy: 1.911
local terms energy: -319.616582
where:
bonds (distance) C4'-P energy: -56.423
bonds (distance) P-C4' energy: -67.961
flat angles C4'-P-C4' energy: -70.719
flat angles P-C4'-P energy: -35.010
tors. eta vs tors. theta energy: -89.504
Dist. restrs. and SS energy: 3.869 (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: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -921.348124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.348124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.074000 (E_RNA)
where:
Base-Base interactions energy: -651.809
where: short stacking energy: -243.788
Base-Backbone interact. energy: -0.428
local terms energy: -287.836217
where:
bonds (distance) C4'-P energy: -71.781
bonds (distance) P-C4' energy: -58.443
flat angles C4'-P-C4' energy: -53.458
flat angles P-C4'-P energy: -34.818
tors. eta vs tors. theta energy: -69.337
Dist. restrs. and SS energy: 18.726 (S_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: 239
Temperature: 0.900000
Total energy: -1362.557616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.557616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.613541 (E_RNA)
where:
Base-Base interactions energy: -966.146
where: short stacking energy: -391.615
Base-Backbone interact. energy: 4.920
local terms energy: -404.387592
where:
bonds (distance) C4'-P energy: -83.985
bonds (distance) P-C4' energy: -75.647
flat angles C4'-P-C4' energy: -84.962
flat angles P-C4'-P energy: -52.759
tors. eta vs tors. theta energy: -107.034
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: 2, replica: 5
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1375.917661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.917661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.242849 (E_RNA)
where:
Base-Base interactions energy: -989.365
where: short stacking energy: -404.608
Base-Backbone interact. energy: -1.128
local terms energy: -387.749864
where:
bonds (distance) C4'-P energy: -78.355
bonds (distance) P-C4' energy: -62.675
flat angles C4'-P-C4' energy: -80.513
flat angles P-C4'-P energy: -44.874
tors. eta vs tors. theta energy: -121.332
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: 3, replica: 8
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1321.949036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.949036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.577398 (E_RNA)
where:
Base-Base interactions energy: -931.421
where: short stacking energy: -397.572
Base-Backbone interact. energy: 0.899
local terms energy: -395.054950
where:
bonds (distance) C4'-P energy: -66.401
bonds (distance) P-C4' energy: -72.308
flat angles C4'-P-C4' energy: -83.929
flat angles P-C4'-P energy: -50.825
tors. eta vs tors. theta energy: -121.593
Dist. restrs. and SS energy: 3.628 (S_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: 239
Temperature: 1.050000
Total energy: -1270.583744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.583744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.000245 (E_RNA)
where:
Base-Base interactions energy: -912.185
where: short stacking energy: -340.688
Base-Backbone interact. energy: -1.812
local terms energy: -362.003328
where:
bonds (distance) C4'-P energy: -64.084
bonds (distance) P-C4' energy: -73.868
flat angles C4'-P-C4' energy: -75.503
flat angles P-C4'-P energy: -54.531
tors. eta vs tors. theta energy: -94.018
Dist. restrs. and SS energy: 5.417 (S_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: -1208.246254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.246254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.950703 (E_RNA)
where:
Base-Base interactions energy: -880.286
where: short stacking energy: -368.477
Base-Backbone interact. energy: -1.277
local terms energy: -333.387157
where:
bonds (distance) C4'-P energy: -61.982
bonds (distance) P-C4' energy: -56.182
flat angles C4'-P-C4' energy: -72.192
flat angles P-C4'-P energy: -47.113
tors. eta vs tors. theta energy: -95.917
Dist. restrs. and SS energy: 6.704 (S_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: 239
Temperature: 1.150000
Total energy: -1169.928844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.928844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.128230 (E_RNA)
where:
Base-Base interactions energy: -828.568
where: short stacking energy: -321.138
Base-Backbone interact. energy: -0.609
local terms energy: -344.951149
where:
bonds (distance) C4'-P energy: -64.527
bonds (distance) P-C4' energy: -69.984
flat angles C4'-P-C4' energy: -62.789
flat angles P-C4'-P energy: -56.555
tors. eta vs tors. theta energy: -91.096
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: 7, replica: 2
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -1120.626316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.626316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.483819 (E_RNA)
where:
Base-Base interactions energy: -835.507
where: short stacking energy: -315.565
Base-Backbone interact. energy: 4.441
local terms energy: -298.417842
where:
bonds (distance) C4'-P energy: -48.587
bonds (distance) P-C4' energy: -71.584
flat angles C4'-P-C4' energy: -63.857
flat angles P-C4'-P energy: -31.148
tors. eta vs tors. theta energy: -83.242
Dist. restrs. and SS energy: 8.858 (S_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: -1105.906347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.014779 (E_RNA)
where:
Base-Base interactions energy: -796.069
where: short stacking energy: -301.800
Base-Backbone interact. energy: -1.438
local terms energy: -311.508128
where:
bonds (distance) C4'-P energy: -60.821
bonds (distance) P-C4' energy: -53.323
flat angles C4'-P-C4' energy: -63.673
flat angles P-C4'-P energy: -46.838
tors. eta vs tors. theta energy: -86.853
Dist. restrs. and SS energy: 3.108 (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: 4
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -1078.847171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.847171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.812176 (E_RNA)
where:
Base-Base interactions energy: -785.768
where: short stacking energy: -302.836
Base-Backbone interact. energy: 4.132
local terms energy: -307.175793
where:
bonds (distance) C4'-P energy: -47.241
bonds (distance) P-C4' energy: -58.779
flat angles C4'-P-C4' energy: -68.749
flat angles P-C4'-P energy: -43.939
tors. eta vs tors. theta energy: -88.468
Dist. restrs. and SS energy: 9.965 (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: 239
Temperature: 1.350000
Total energy: -917.199055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.199055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.507282 (E_RNA)
where:
Base-Base interactions energy: -652.588
where: short stacking energy: -258.117
Base-Backbone interact. energy: 3.093
local terms energy: -283.012458
where:
bonds (distance) C4'-P energy: -61.662
bonds (distance) P-C4' energy: -58.302
flat angles C4'-P-C4' energy: -59.017
flat angles P-C4'-P energy: -36.073
tors. eta vs tors. theta energy: -67.959
Dist. restrs. and SS energy: 15.308 (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: 240
Temperature: 0.900000
Total energy: -1419.578174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.578174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.719615 (E_RNA)
where:
Base-Base interactions energy: -1001.509
where: short stacking energy: -414.278
Base-Backbone interact. energy: -2.476
local terms energy: -418.734567
where:
bonds (distance) C4'-P energy: -75.859
bonds (distance) P-C4' energy: -78.448
flat angles C4'-P-C4' energy: -83.957
flat angles P-C4'-P energy: -63.436
tors. eta vs tors. theta energy: -117.033
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: 2, replica: 7
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1348.128253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.128253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.634028 (E_RNA)
where:
Base-Base interactions energy: -962.964
where: short stacking energy: -376.847
Base-Backbone interact. energy: -2.326
local terms energy: -385.343762
where:
bonds (distance) C4'-P energy: -75.109
bonds (distance) P-C4' energy: -80.502
flat angles C4'-P-C4' energy: -72.809
flat angles P-C4'-P energy: -47.424
tors. eta vs tors. theta energy: -109.499
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: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1316.649349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.649349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.893201 (E_RNA)
where:
Base-Base interactions energy: -937.338
where: short stacking energy: -390.077
Base-Backbone interact. energy: -0.176
local terms energy: -381.379000
where:
bonds (distance) C4'-P energy: -70.021
bonds (distance) P-C4' energy: -74.779
flat angles C4'-P-C4' energy: -80.321
flat angles P-C4'-P energy: -48.686
tors. eta vs tors. theta energy: -107.572
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: 9
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1237.000046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.000046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.298273 (E_RNA)
where:
Base-Base interactions energy: -890.171
where: short stacking energy: -332.026
Base-Backbone interact. energy: -2.710
local terms energy: -348.417624
where:
bonds (distance) C4'-P energy: -66.017
bonds (distance) P-C4' energy: -66.994
flat angles C4'-P-C4' energy: -76.093
flat angles P-C4'-P energy: -52.271
tors. eta vs tors. theta energy: -87.042
Dist. restrs. and SS energy: 4.298 (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: 1
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1223.648630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.648630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.189022 (E_RNA)
where:
Base-Base interactions energy: -888.033
where: short stacking energy: -349.564
Base-Backbone interact. energy: 0.026
local terms energy: -340.181700
where:
bonds (distance) C4'-P energy: -54.593
bonds (distance) P-C4' energy: -70.159
flat angles C4'-P-C4' energy: -80.048
flat angles P-C4'-P energy: -35.786
tors. eta vs tors. theta energy: -99.596
Dist. restrs. and SS energy: 4.540 (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: 6
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1161.231094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.231094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.356072 (E_RNA)
where:
Base-Base interactions energy: -830.383
where: short stacking energy: -334.498
Base-Backbone interact. energy: 1.110
local terms energy: -338.083277
where:
bonds (distance) C4'-P energy: -62.450
bonds (distance) P-C4' energy: -56.582
flat angles C4'-P-C4' energy: -82.898
flat angles P-C4'-P energy: -41.226
tors. eta vs tors. theta energy: -94.927
Dist. restrs. and SS energy: 6.125 (S_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: 240
Temperature: 1.200000
Total energy: -1120.096958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.096958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.601728 (E_RNA)
where:
Base-Base interactions energy: -816.417
where: short stacking energy: -312.717
Base-Backbone interact. energy: 1.012
local terms energy: -312.197115
where:
bonds (distance) C4'-P energy: -50.751
bonds (distance) P-C4' energy: -54.784
flat angles C4'-P-C4' energy: -74.506
flat angles P-C4'-P energy: -47.614
tors. eta vs tors. theta energy: -84.542
Dist. restrs. and SS energy: 7.505 (S_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: -1120.482675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.515408 (E_RNA)
where:
Base-Base interactions energy: -806.249
where: short stacking energy: -320.957
Base-Backbone interact. energy: -1.206
local terms energy: -317.060887
where:
bonds (distance) C4'-P energy: -54.572
bonds (distance) P-C4' energy: -54.991
flat angles C4'-P-C4' energy: -68.902
flat angles P-C4'-P energy: -49.924
tors. eta vs tors. theta energy: -88.672
Dist. restrs. and SS energy: 4.033 (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: 240
Temperature: 1.300000
Total energy: -1050.793522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.793522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.972012 (E_RNA)
where:
Base-Base interactions energy: -760.523
where: short stacking energy: -296.266
Base-Backbone interact. energy: 2.870
local terms energy: -309.318298
where:
bonds (distance) C4'-P energy: -64.211
bonds (distance) P-C4' energy: -65.897
flat angles C4'-P-C4' energy: -67.817
flat angles P-C4'-P energy: -39.153
tors. eta vs tors. theta energy: -72.239
Dist. restrs. and SS energy: 16.178 (S_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: 240
Temperature: 1.350000
Total energy: -917.137896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.137896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.277232 (E_RNA)
where:
Base-Base interactions energy: -654.451
where: short stacking energy: -255.828
Base-Backbone interact. energy: -1.287
local terms energy: -277.539623
where:
bonds (distance) C4'-P energy: -56.563
bonds (distance) P-C4' energy: -64.994
flat angles C4'-P-C4' energy: -60.411
flat angles P-C4'-P energy: -31.961
tors. eta vs tors. theta energy: -63.610
Dist. restrs. and SS energy: 16.139 (S_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: -1413.943103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.943103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.432156 (E_RNA)
where:
Base-Base interactions energy: -1008.567
where: short stacking energy: -422.675
Base-Backbone interact. energy: -0.952
local terms energy: -406.912625
where:
bonds (distance) C4'-P energy: -77.264
bonds (distance) P-C4' energy: -66.763
flat angles C4'-P-C4' energy: -81.900
flat angles P-C4'-P energy: -59.918
tors. eta vs tors. theta energy: -121.067
Dist. restrs. and SS energy: 2.489 (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: 7
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1339.970761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.970761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.337846 (E_RNA)
where:
Base-Base interactions energy: -969.159
where: short stacking energy: -387.192
Base-Backbone interact. energy: -0.608
local terms energy: -374.571560
where:
bonds (distance) C4'-P energy: -68.264
bonds (distance) P-C4' energy: -64.601
flat angles C4'-P-C4' energy: -74.408
flat angles P-C4'-P energy: -62.395
tors. eta vs tors. theta energy: -104.903
Dist. restrs. and SS energy: 4.367 (S_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: 241
Temperature: 1.000000
Total energy: -1315.715825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.715825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.428518 (E_RNA)
where:
Base-Base interactions energy: -933.830
where: short stacking energy: -396.086
Base-Backbone interact. energy: -2.387
local terms energy: -383.211569
where:
bonds (distance) C4'-P energy: -69.297
bonds (distance) P-C4' energy: -71.432
flat angles C4'-P-C4' energy: -82.610
flat angles P-C4'-P energy: -51.753
tors. eta vs tors. theta energy: -108.119
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: 4, replica: 9
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1241.356629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.430184 (E_RNA)
where:
Base-Base interactions energy: -903.402
where: short stacking energy: -341.108
Base-Backbone interact. energy: -1.197
local terms energy: -339.831090
where:
bonds (distance) C4'-P energy: -64.826
bonds (distance) P-C4' energy: -58.732
flat angles C4'-P-C4' energy: -74.659
flat angles P-C4'-P energy: -56.602
tors. eta vs tors. theta energy: -85.012
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: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1208.163611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.163611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.652173 (E_RNA)
where:
Base-Base interactions energy: -876.149
where: short stacking energy: -339.478
Base-Backbone interact. energy: 0.998
local terms energy: -336.500710
where:
bonds (distance) C4'-P energy: -58.532
bonds (distance) P-C4' energy: -69.074
flat angles C4'-P-C4' energy: -67.160
flat angles P-C4'-P energy: -54.300
tors. eta vs tors. theta energy: -87.435
Dist. restrs. and SS energy: 3.489 (S_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: 241
Temperature: 1.150000
Total energy: -1165.254859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.254859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.670129 (E_RNA)
where:
Base-Base interactions energy: -833.423
where: short stacking energy: -327.614
Base-Backbone interact. energy: 2.009
local terms energy: -341.255827
where:
bonds (distance) C4'-P energy: -63.349
bonds (distance) P-C4' energy: -78.095
flat angles C4'-P-C4' energy: -61.518
flat angles P-C4'-P energy: -45.603
tors. eta vs tors. theta energy: -92.691
Dist. restrs. and SS energy: 7.415 (S_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: -1165.939001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.939001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.088336 (E_RNA)
where:
Base-Base interactions energy: -851.704
where: short stacking energy: -332.839
Base-Backbone interact. energy: 5.580
local terms energy: -324.963780
where:
bonds (distance) C4'-P energy: -59.783
bonds (distance) P-C4' energy: -66.512
flat angles C4'-P-C4' energy: -66.681
flat angles P-C4'-P energy: -48.240
tors. eta vs tors. theta energy: -83.748
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: 8, replica: 4
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -1115.899632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.899632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.030875 (E_RNA)
where:
Base-Base interactions energy: -806.019
where: short stacking energy: -309.111
Base-Backbone interact. energy: 2.087
local terms energy: -320.099197
where:
bonds (distance) C4'-P energy: -56.278
bonds (distance) P-C4' energy: -59.810
flat angles C4'-P-C4' energy: -67.575
flat angles P-C4'-P energy: -48.183
tors. eta vs tors. theta energy: -88.252
Dist. restrs. and SS energy: 8.131 (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: 10
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -1057.816016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.816016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.402868 (E_RNA)
where:
Base-Base interactions energy: -772.492
where: short stacking energy: -290.081
Base-Backbone interact. energy: 2.737
local terms energy: -293.648403
where:
bonds (distance) C4'-P energy: -68.005
bonds (distance) P-C4' energy: -59.700
flat angles C4'-P-C4' energy: -56.022
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -69.649
Dist. restrs. and SS energy: 5.587 (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: 3
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -883.828038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.828038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.408867 (E_RNA)
where:
Base-Base interactions energy: -625.116
where: short stacking energy: -243.663
Base-Backbone interact. energy: -2.884
local terms energy: -282.409189
where:
bonds (distance) C4'-P energy: -59.482
bonds (distance) P-C4' energy: -59.801
flat angles C4'-P-C4' energy: -64.376
flat angles P-C4'-P energy: -34.756
tors. eta vs tors. theta energy: -63.995
Dist. restrs. and SS energy: 26.581 (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: 5
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1401.156352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.156352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.258692 (E_RNA)
where:
Base-Base interactions energy: -1000.878
where: short stacking energy: -404.445
Base-Backbone interact. energy: -2.436
local terms energy: -399.944538
where:
bonds (distance) C4'-P energy: -71.285
bonds (distance) P-C4' energy: -76.178
flat angles C4'-P-C4' energy: -82.759
flat angles P-C4'-P energy: -56.679
tors. eta vs tors. theta energy: -113.043
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: 242
Temperature: 0.950000
Total energy: -1355.351255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.351255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.445918 (E_RNA)
where:
Base-Base interactions energy: -986.525
where: short stacking energy: -397.164
Base-Backbone interact. energy: -1.040
local terms energy: -370.881156
where:
bonds (distance) C4'-P energy: -66.783
bonds (distance) P-C4' energy: -52.747
flat angles C4'-P-C4' energy: -78.055
flat angles P-C4'-P energy: -60.905
tors. eta vs tors. theta energy: -112.390
Dist. restrs. and SS energy: 3.095 (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: 9
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1272.104949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.104949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.726788 (E_RNA)
where:
Base-Base interactions energy: -911.395
where: short stacking energy: -337.839
Base-Backbone interact. energy: -1.886
local terms energy: -361.446231
where:
bonds (distance) C4'-P energy: -69.417
bonds (distance) P-C4' energy: -66.686
flat angles C4'-P-C4' energy: -80.288
flat angles P-C4'-P energy: -51.975
tors. eta vs tors. theta energy: -93.081
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: 8
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1283.364836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.364836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.679234 (E_RNA)
where:
Base-Base interactions energy: -931.322
where: short stacking energy: -378.087
Base-Backbone interact. energy: -0.888
local terms energy: -355.469232
where:
bonds (distance) C4'-P energy: -61.518
bonds (distance) P-C4' energy: -60.514
flat angles C4'-P-C4' energy: -72.525
flat angles P-C4'-P energy: -55.536
tors. eta vs tors. theta energy: -105.377
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: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1221.425525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.425525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.805356 (E_RNA)
where:
Base-Base interactions energy: -883.696
where: short stacking energy: -337.984
Base-Backbone interact. energy: -1.783
local terms energy: -338.326017
where:
bonds (distance) C4'-P energy: -65.604
bonds (distance) P-C4' energy: -71.510
flat angles C4'-P-C4' energy: -58.765
flat angles P-C4'-P energy: -50.473
tors. eta vs tors. theta energy: -91.974
Dist. restrs. and SS energy: 2.380 (S_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: 242
Temperature: 1.150000
Total energy: -1137.119013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.119013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.173069 (E_RNA)
where:
Base-Base interactions energy: -805.976
where: short stacking energy: -321.755
Base-Backbone interact. energy: -1.404
local terms energy: -336.792360
where:
bonds (distance) C4'-P energy: -61.757
bonds (distance) P-C4' energy: -68.835
flat angles C4'-P-C4' energy: -78.207
flat angles P-C4'-P energy: -42.285
tors. eta vs tors. theta energy: -85.709
Dist. restrs. and SS energy: 7.054 (S_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: -1160.355207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.355207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.384981 (E_RNA)
where:
Base-Base interactions energy: -852.763
where: short stacking energy: -319.600
Base-Backbone interact. energy: 0.456
local terms energy: -311.078508
where:
bonds (distance) C4'-P energy: -57.944
bonds (distance) P-C4' energy: -64.531
flat angles C4'-P-C4' energy: -65.311
flat angles P-C4'-P energy: -47.207
tors. eta vs tors. theta energy: -76.085
Dist. restrs. and SS energy: 3.030 (S_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: 242
Temperature: 1.250000
Total energy: -1128.427500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.427500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.564053 (E_RNA)
where:
Base-Base interactions energy: -825.294
where: short stacking energy: -332.287
Base-Backbone interact. energy: -0.846
local terms energy: -312.424184
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -60.880
flat angles C4'-P-C4' energy: -74.819
flat angles P-C4'-P energy: -30.010
tors. eta vs tors. theta energy: -87.899
Dist. restrs. and SS energy: 10.137 (S_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: 242
Temperature: 1.300000
Total energy: -1037.577384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.577384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.394286 (E_RNA)
where:
Base-Base interactions energy: -746.707
where: short stacking energy: -295.174
Base-Backbone interact. energy: 4.219
local terms energy: -302.906261
where:
bonds (distance) C4'-P energy: -56.729
bonds (distance) P-C4' energy: -48.975
flat angles C4'-P-C4' energy: -74.690
flat angles P-C4'-P energy: -54.213
tors. eta vs tors. theta energy: -68.300
Dist. restrs. and SS energy: 7.817 (S_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: 242
Temperature: 1.350000
Total energy: -880.112354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.112354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.353670 (E_RNA)
where:
Base-Base interactions energy: -634.197
where: short stacking energy: -242.073
Base-Backbone interact. energy: -0.218
local terms energy: -272.937933
where:
bonds (distance) C4'-P energy: -46.845
bonds (distance) P-C4' energy: -56.519
flat angles C4'-P-C4' energy: -70.924
flat angles P-C4'-P energy: -38.229
tors. eta vs tors. theta energy: -60.421
Dist. restrs. and SS energy: 27.241 (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: 5
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1416.934172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.934172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.039352 (E_RNA)
where:
Base-Base interactions energy: -1015.401
where: short stacking energy: -417.327
Base-Backbone interact. energy: -2.244
local terms energy: -401.394385
where:
bonds (distance) C4'-P energy: -70.602
bonds (distance) P-C4' energy: -70.025
flat angles C4'-P-C4' energy: -85.717
flat angles P-C4'-P energy: -52.706
tors. eta vs tors. theta energy: -122.344
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: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1340.789984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.789984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.236621 (E_RNA)
where:
Base-Base interactions energy: -959.310
where: short stacking energy: -388.505
Base-Backbone interact. energy: 0.299
local terms energy: -385.225248
where:
bonds (distance) C4'-P energy: -72.891
bonds (distance) P-C4' energy: -76.738
flat angles C4'-P-C4' energy: -78.622
flat angles P-C4'-P energy: -53.805
tors. eta vs tors. theta energy: -103.169
Dist. restrs. and SS energy: 3.447 (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: 9
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1290.032695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.032695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.049705 (E_RNA)
where:
Base-Base interactions energy: -950.208
where: short stacking energy: -349.456
Base-Backbone interact. energy: -1.704
local terms energy: -343.138067
where:
bonds (distance) C4'-P energy: -64.418
bonds (distance) P-C4' energy: -60.876
flat angles C4'-P-C4' energy: -83.349
flat angles P-C4'-P energy: -52.742
tors. eta vs tors. theta energy: -81.753
Dist. restrs. and SS energy: 5.017 (S_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: 243
Temperature: 1.050000
Total energy: -1281.709514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.709514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.553467 (E_RNA)
where:
Base-Base interactions energy: -905.072
where: short stacking energy: -373.120
Base-Backbone interact. energy: 2.791
local terms energy: -382.271629
where:
bonds (distance) C4'-P energy: -65.686
bonds (distance) P-C4' energy: -75.221
flat angles C4'-P-C4' energy: -79.271
flat angles P-C4'-P energy: -51.402
tors. eta vs tors. theta energy: -110.692
Dist. restrs. and SS energy: 2.844 (S_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: -1220.861702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.861702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.064077 (E_RNA)
where:
Base-Base interactions energy: -879.288
where: short stacking energy: -323.811
Base-Backbone interact. energy: 0.179
local terms energy: -345.955377
where:
bonds (distance) C4'-P energy: -59.072
bonds (distance) P-C4' energy: -70.440
flat angles C4'-P-C4' energy: -75.498
flat angles P-C4'-P energy: -53.475
tors. eta vs tors. theta energy: -87.471
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: 6, replica: 6
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1166.106795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.106795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.718211 (E_RNA)
where:
Base-Base interactions energy: -855.428
where: short stacking energy: -350.827
Base-Backbone interact. energy: -2.498
local terms energy: -315.792312
where:
bonds (distance) C4'-P energy: -59.164
bonds (distance) P-C4' energy: -46.171
flat angles C4'-P-C4' energy: -80.184
flat angles P-C4'-P energy: -37.893
tors. eta vs tors. theta energy: -92.380
Dist. restrs. and SS energy: 7.611 (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: 2
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1112.851787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.851787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.249331 (E_RNA)
where:
Base-Base interactions energy: -807.567
where: short stacking energy: -326.718
Base-Backbone interact. energy: 0.617
local terms energy: -315.299063
where:
bonds (distance) C4'-P energy: -55.465
bonds (distance) P-C4' energy: -48.601
flat angles C4'-P-C4' energy: -57.544
flat angles P-C4'-P energy: -59.281
tors. eta vs tors. theta energy: -94.408
Dist. restrs. and SS energy: 9.398 (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: 243
Temperature: 1.250000
Total energy: -1102.712159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.712159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.837632 (E_RNA)
where:
Base-Base interactions energy: -835.557
where: short stacking energy: -330.463
Base-Backbone interact. energy: 0.703
local terms energy: -274.984027
where:
bonds (distance) C4'-P energy: -45.746
bonds (distance) P-C4' energy: -48.322
flat angles C4'-P-C4' energy: -60.978
flat angles P-C4'-P energy: -33.414
tors. eta vs tors. theta energy: -86.523
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: 9, replica: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -1041.826737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.826737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.088226 (E_RNA)
where:
Base-Base interactions energy: -742.531
where: short stacking energy: -304.155
Base-Backbone interact. energy: 1.107
local terms energy: -304.663601
where:
bonds (distance) C4'-P energy: -52.712
bonds (distance) P-C4' energy: -62.181
flat angles C4'-P-C4' energy: -68.047
flat angles P-C4'-P energy: -44.738
tors. eta vs tors. theta energy: -76.985
Dist. restrs. and SS energy: 4.261 (S_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: 243
Temperature: 1.350000
Total energy: -895.496351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.496351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.091653 (E_RNA)
where:
Base-Base interactions energy: -640.948
where: short stacking energy: -248.189
Base-Backbone interact. energy: 0.774
local terms energy: -271.917755
where:
bonds (distance) C4'-P energy: -46.487
bonds (distance) P-C4' energy: -62.475
flat angles C4'-P-C4' energy: -69.157
flat angles P-C4'-P energy: -36.900
tors. eta vs tors. theta energy: -56.899
Dist. restrs. and SS energy: 16.595 (S_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: -1421.698134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.698134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.544062 (E_RNA)
where:
Base-Base interactions energy: -1008.464
where: short stacking energy: -423.358
Base-Backbone interact. energy: -2.672
local terms energy: -413.407748
where:
bonds (distance) C4'-P energy: -70.052
bonds (distance) P-C4' energy: -68.566
flat angles C4'-P-C4' energy: -91.787
flat angles P-C4'-P energy: -62.927
tors. eta vs tors. theta energy: -120.076
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: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1341.276310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.276310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.523133 (E_RNA)
where:
Base-Base interactions energy: -966.469
where: short stacking energy: -370.842
Base-Backbone interact. energy: 5.415
local terms energy: -383.468559
where:
bonds (distance) C4'-P energy: -74.890
bonds (distance) P-C4' energy: -75.443
flat angles C4'-P-C4' energy: -78.406
flat angles P-C4'-P energy: -54.415
tors. eta vs tors. theta energy: -100.315
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: 3, replica: 8
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1311.019056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.019056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.368598 (E_RNA)
where:
Base-Base interactions energy: -943.260
where: short stacking energy: -405.285
Base-Backbone interact. energy: 2.084
local terms energy: -373.192617
where:
bonds (distance) C4'-P energy: -57.172
bonds (distance) P-C4' energy: -69.310
flat angles C4'-P-C4' energy: -78.454
flat angles P-C4'-P energy: -54.998
tors. eta vs tors. theta energy: -113.259
Dist. restrs. and SS energy: 3.350 (S_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: 244
Temperature: 1.050000
Total energy: -1284.174961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.174961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.607699 (E_RNA)
where:
Base-Base interactions energy: -939.165
where: short stacking energy: -352.445
Base-Backbone interact. energy: -2.230
local terms energy: -348.212219
where:
bonds (distance) C4'-P energy: -57.269
bonds (distance) P-C4' energy: -68.434
flat angles C4'-P-C4' energy: -78.803
flat angles P-C4'-P energy: -54.362
tors. eta vs tors. theta energy: -89.344
Dist. restrs. and SS energy: 5.433 (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: 6
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1224.591473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.591473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.589902 (E_RNA)
where:
Base-Base interactions energy: -889.541
where: short stacking energy: -344.963
Base-Backbone interact. energy: -0.819
local terms energy: -339.230610
where:
bonds (distance) C4'-P energy: -64.773
bonds (distance) P-C4' energy: -58.632
flat angles C4'-P-C4' energy: -77.027
flat angles P-C4'-P energy: -43.266
tors. eta vs tors. theta energy: -95.533
Dist. restrs. and SS energy: 4.998 (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: 1
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1206.982140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.982140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.345815 (E_RNA)
where:
Base-Base interactions energy: -859.258
where: short stacking energy: -338.685
Base-Backbone interact. energy: -0.729
local terms energy: -352.358956
where:
bonds (distance) C4'-P energy: -72.863
bonds (distance) P-C4' energy: -56.391
flat angles C4'-P-C4' energy: -73.125
flat angles P-C4'-P energy: -57.805
tors. eta vs tors. theta energy: -92.175
Dist. restrs. and SS energy: 5.364 (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: 4
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -1125.108858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.108858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.237740 (E_RNA)
where:
Base-Base interactions energy: -805.273
where: short stacking energy: -316.315
Base-Backbone interact. energy: 3.917
local terms energy: -332.881223
where:
bonds (distance) C4'-P energy: -59.253
bonds (distance) P-C4' energy: -76.219
flat angles C4'-P-C4' energy: -69.508
flat angles P-C4'-P energy: -45.479
tors. eta vs tors. theta energy: -82.423
Dist. restrs. and SS energy: 9.129 (S_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: 244
Temperature: 1.250000
Total energy: -1080.106782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.106782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.297375 (E_RNA)
where:
Base-Base interactions energy: -802.646
where: short stacking energy: -301.628
Base-Backbone interact. energy: 2.812
local terms energy: -287.462749
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -64.752
flat angles C4'-P-C4' energy: -63.857
flat angles P-C4'-P energy: -34.361
tors. eta vs tors. theta energy: -70.948
Dist. restrs. and SS energy: 7.191 (S_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: -1066.628276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.628276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.402782 (E_RNA)
where:
Base-Base interactions energy: -790.353
where: short stacking energy: -284.586
Base-Backbone interact. energy: -0.386
local terms energy: -279.664366
where:
bonds (distance) C4'-P energy: -58.708
bonds (distance) P-C4' energy: -60.017
flat angles C4'-P-C4' energy: -56.934
flat angles P-C4'-P energy: -35.484
tors. eta vs tors. theta energy: -68.521
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: 10, replica: 3
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -862.959222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.247235 (E_RNA)
where:
Base-Base interactions energy: -623.306
where: short stacking energy: -221.881
Base-Backbone interact. energy: -1.575
local terms energy: -258.366530
where:
bonds (distance) C4'-P energy: -50.473
bonds (distance) P-C4' energy: -62.787
flat angles C4'-P-C4' energy: -59.242
flat angles P-C4'-P energy: -34.963
tors. eta vs tors. theta energy: -50.902
Dist. restrs. and SS energy: 20.288 (S_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: -1403.691415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.691415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.081729 (E_RNA)
where:
Base-Base interactions energy: -992.423
where: short stacking energy: -410.848
Base-Backbone interact. energy: -1.178
local terms energy: -411.480811
where:
bonds (distance) C4'-P energy: -78.523
bonds (distance) P-C4' energy: -71.142
flat angles C4'-P-C4' energy: -81.014
flat angles P-C4'-P energy: -57.451
tors. eta vs tors. theta energy: -123.351
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: 2, replica: 7
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1344.098184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.098184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.248125 (E_RNA)
where:
Base-Base interactions energy: -985.833
where: short stacking energy: -388.022
Base-Backbone interact. energy: -1.627
local terms energy: -360.788549
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -74.386
flat angles C4'-P-C4' energy: -72.951
flat angles P-C4'-P energy: -58.312
tors. eta vs tors. theta energy: -95.125
Dist. restrs. and SS energy: 4.150 (S_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: 245
Temperature: 1.000000
Total energy: -1317.806495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.806495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.343434 (E_RNA)
where:
Base-Base interactions energy: -952.331
where: short stacking energy: -406.748
Base-Backbone interact. energy: -1.603
local terms energy: -366.409121
where:
bonds (distance) C4'-P energy: -53.156
bonds (distance) P-C4' energy: -68.749
flat angles C4'-P-C4' energy: -76.466
flat angles P-C4'-P energy: -49.804
tors. eta vs tors. theta energy: -118.234
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: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1250.335847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.335847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.486758 (E_RNA)
where:
Base-Base interactions energy: -897.660
where: short stacking energy: -357.652
Base-Backbone interact. energy: -2.262
local terms energy: -357.564179
where:
bonds (distance) C4'-P energy: -54.663
bonds (distance) P-C4' energy: -72.351
flat angles C4'-P-C4' energy: -84.815
flat angles P-C4'-P energy: -50.748
tors. eta vs tors. theta energy: -94.986
Dist. restrs. and SS energy: 7.151 (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: 9
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1242.814330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.814330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.568409 (E_RNA)
where:
Base-Base interactions energy: -881.359
where: short stacking energy: -343.318
Base-Backbone interact. energy: 3.501
local terms energy: -369.709927
where:
bonds (distance) C4'-P energy: -73.833
bonds (distance) P-C4' energy: -73.518
flat angles C4'-P-C4' energy: -81.488
flat angles P-C4'-P energy: -46.351
tors. eta vs tors. theta energy: -94.521
Dist. restrs. and SS energy: 4.754 (S_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: 245
Temperature: 1.150000
Total energy: -1181.259808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.259808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.156978 (E_RNA)
where:
Base-Base interactions energy: -846.478
where: short stacking energy: -333.927
Base-Backbone interact. energy: -2.185
local terms energy: -338.494188
where:
bonds (distance) C4'-P energy: -75.544
bonds (distance) P-C4' energy: -64.454
flat angles C4'-P-C4' energy: -64.461
flat angles P-C4'-P energy: -38.377
tors. eta vs tors. theta energy: -95.659
Dist. restrs. and SS energy: 5.897 (S_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: -1149.982008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.982008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.929831 (E_RNA)
where:
Base-Base interactions energy: -816.768
where: short stacking energy: -316.137
Base-Backbone interact. energy: -2.280
local terms energy: -336.882025
where:
bonds (distance) C4'-P energy: -61.547
bonds (distance) P-C4' energy: -71.454
flat angles C4'-P-C4' energy: -70.808
flat angles P-C4'-P energy: -39.912
tors. eta vs tors. theta energy: -93.161
Dist. restrs. and SS energy: 5.948 (S_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: 245
Temperature: 1.250000
Total energy: -1083.572535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.823129 (E_RNA)
where:
Base-Base interactions energy: -797.753
where: short stacking energy: -309.954
Base-Backbone interact. energy: -1.618
local terms energy: -289.451971
where:
bonds (distance) C4'-P energy: -56.510
bonds (distance) P-C4' energy: -54.257
flat angles C4'-P-C4' energy: -63.915
flat angles P-C4'-P energy: -27.539
tors. eta vs tors. theta energy: -87.230
Dist. restrs. and SS energy: 5.251 (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: 2
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -1048.556392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.778275 (E_RNA)
where:
Base-Base interactions energy: -767.145
where: short stacking energy: -298.633
Base-Backbone interact. energy: -2.844
local terms energy: -285.788872
where:
bonds (distance) C4'-P energy: -61.386
bonds (distance) P-C4' energy: -43.397
flat angles C4'-P-C4' energy: -59.145
flat angles P-C4'-P energy: -42.706
tors. eta vs tors. theta energy: -79.156
Dist. restrs. and SS energy: 7.222 (S_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: 245
Temperature: 1.350000
Total energy: -892.593996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.593996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.204406 (E_RNA)
where:
Base-Base interactions energy: -630.364
where: short stacking energy: -241.615
Base-Backbone interact. energy: -2.514
local terms energy: -277.326217
where:
bonds (distance) C4'-P energy: -54.419
bonds (distance) P-C4' energy: -63.608
flat angles C4'-P-C4' energy: -68.016
flat angles P-C4'-P energy: -33.016
tors. eta vs tors. theta energy: -58.267
Dist. restrs. and SS energy: 17.610 (S_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: -1400.031672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.031672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.164109 (E_RNA)
where:
Base-Base interactions energy: -994.137
where: short stacking energy: -406.134
Base-Backbone interact. energy: -0.331
local terms energy: -406.695476
where:
bonds (distance) C4'-P energy: -71.632
bonds (distance) P-C4' energy: -73.127
flat angles C4'-P-C4' energy: -83.424
flat angles P-C4'-P energy: -57.742
tors. eta vs tors. theta energy: -120.770
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: 2, replica: 7
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1357.632732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.632732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.024736 (E_RNA)
where:
Base-Base interactions energy: -972.811
where: short stacking energy: -385.914
Base-Backbone interact. energy: 2.350
local terms energy: -391.564141
where:
bonds (distance) C4'-P energy: -65.862
bonds (distance) P-C4' energy: -70.228
flat angles C4'-P-C4' energy: -83.378
flat angles P-C4'-P energy: -58.266
tors. eta vs tors. theta energy: -113.831
Dist. restrs. and SS energy: 4.392 (S_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: 246
Temperature: 1.000000
Total energy: -1326.705189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.705189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.749537 (E_RNA)
where:
Base-Base interactions energy: -936.173
where: short stacking energy: -396.139
Base-Backbone interact. energy: -1.726
local terms energy: -391.850972
where:
bonds (distance) C4'-P energy: -71.162
bonds (distance) P-C4' energy: -68.475
flat angles C4'-P-C4' energy: -80.628
flat angles P-C4'-P energy: -54.583
tors. eta vs tors. theta energy: -117.004
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: 4, replica: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1229.430427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.430427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.154471 (E_RNA)
where:
Base-Base interactions energy: -875.790
where: short stacking energy: -347.978
Base-Backbone interact. energy: -2.405
local terms energy: -357.958652
where:
bonds (distance) C4'-P energy: -68.828
bonds (distance) P-C4' energy: -65.502
flat angles C4'-P-C4' energy: -79.707
flat angles P-C4'-P energy: -45.877
tors. eta vs tors. theta energy: -98.044
Dist. restrs. and SS energy: 6.724 (S_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: -1189.338730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.338730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.788585 (E_RNA)
where:
Base-Base interactions energy: -859.270
where: short stacking energy: -353.444
Base-Backbone interact. energy: 0.479
local terms energy: -337.997051
where:
bonds (distance) C4'-P energy: -61.806
bonds (distance) P-C4' energy: -60.638
flat angles C4'-P-C4' energy: -76.579
flat angles P-C4'-P energy: -39.128
tors. eta vs tors. theta energy: -99.846
Dist. restrs. and SS energy: 7.450 (S_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: 246
Temperature: 1.150000
Total energy: -1198.799605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.799605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.345395 (E_RNA)
where:
Base-Base interactions energy: -877.956
where: short stacking energy: -331.587
Base-Backbone interact. energy: -2.177
local terms energy: -323.212363
where:
bonds (distance) C4'-P energy: -53.398
bonds (distance) P-C4' energy: -71.145
flat angles C4'-P-C4' energy: -68.920
flat angles P-C4'-P energy: -42.194
tors. eta vs tors. theta energy: -87.555
Dist. restrs. and SS energy: 4.546 (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: 4
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -1160.245683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.245683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.858141 (E_RNA)
where:
Base-Base interactions energy: -830.198
where: short stacking energy: -321.511
Base-Backbone interact. energy: 0.734
local terms energy: -334.393769
where:
bonds (distance) C4'-P energy: -56.305
bonds (distance) P-C4' energy: -65.263
flat angles C4'-P-C4' energy: -75.895
flat angles P-C4'-P energy: -50.624
tors. eta vs tors. theta energy: -86.307
Dist. restrs. and SS energy: 3.612 (S_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: 246
Temperature: 1.250000
Total energy: -1077.837247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.837247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.027163 (E_RNA)
where:
Base-Base interactions energy: -768.395
where: short stacking energy: -296.720
Base-Backbone interact. energy: -0.117
local terms energy: -314.516130
where:
bonds (distance) C4'-P energy: -58.822
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -66.856
flat angles P-C4'-P energy: -51.744
tors. eta vs tors. theta energy: -75.271
Dist. restrs. and SS energy: 5.190 (S_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: 246
Temperature: 1.300000
Total energy: -1067.866185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.866185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.681189 (E_RNA)
where:
Base-Base interactions energy: -776.848
where: short stacking energy: -302.182
Base-Backbone interact. energy: -1.855
local terms energy: -295.978072
where:
bonds (distance) C4'-P energy: -37.965
bonds (distance) P-C4' energy: -68.580
flat angles C4'-P-C4' energy: -63.768
flat angles P-C4'-P energy: -43.714
tors. eta vs tors. theta energy: -81.951
Dist. restrs. and SS energy: 6.815 (S_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: 246
Temperature: 1.350000
Total energy: -852.897428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.897428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.626881 (E_RNA)
where:
Base-Base interactions energy: -619.459
where: short stacking energy: -241.554
Base-Backbone interact. energy: 1.742
local terms energy: -260.910041
where:
bonds (distance) C4'-P energy: -50.611
bonds (distance) P-C4' energy: -55.799
flat angles C4'-P-C4' energy: -57.194
flat angles P-C4'-P energy: -29.224
tors. eta vs tors. theta energy: -68.081
Dist. restrs. and SS energy: 25.729 (S_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: -1414.719438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.719438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.006902 (E_RNA)
where:
Base-Base interactions energy: -1001.371
where: short stacking energy: -429.183
Base-Backbone interact. energy: -0.744
local terms energy: -414.891988
where:
bonds (distance) C4'-P energy: -69.557
bonds (distance) P-C4' energy: -77.180
flat angles C4'-P-C4' energy: -84.686
flat angles P-C4'-P energy: -61.817
tors. eta vs tors. theta energy: -121.653
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: 2, replica: 7
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1345.768021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.768021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.090790 (E_RNA)
where:
Base-Base interactions energy: -968.269
where: short stacking energy: -383.042
Base-Backbone interact. energy: -0.786
local terms energy: -381.035606
where:
bonds (distance) C4'-P energy: -67.870
bonds (distance) P-C4' energy: -72.196
flat angles C4'-P-C4' energy: -84.814
flat angles P-C4'-P energy: -51.632
tors. eta vs tors. theta energy: -104.524
Dist. restrs. and SS energy: 4.323 (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: 8
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1321.226911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.226911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.453843 (E_RNA)
where:
Base-Base interactions energy: -936.817
where: short stacking energy: -396.478
Base-Backbone interact. energy: -0.397
local terms energy: -387.240023
where:
bonds (distance) C4'-P energy: -70.349
bonds (distance) P-C4' energy: -68.928
flat angles C4'-P-C4' energy: -80.178
flat angles P-C4'-P energy: -51.532
tors. eta vs tors. theta energy: -116.253
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: 4, replica: 1
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1221.681932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.681932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.365850 (E_RNA)
where:
Base-Base interactions energy: -874.171
where: short stacking energy: -348.101
Base-Backbone interact. energy: -0.486
local terms energy: -351.709241
where:
bonds (distance) C4'-P energy: -64.746
bonds (distance) P-C4' energy: -72.000
flat angles C4'-P-C4' energy: -74.592
flat angles P-C4'-P energy: -41.932
tors. eta vs tors. theta energy: -98.439
Dist. restrs. and SS energy: 4.684 (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: 247
Temperature: 1.100000
Total energy: -1217.461006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.461006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.931691 (E_RNA)
where:
Base-Base interactions energy: -872.836
where: short stacking energy: -348.951
Base-Backbone interact. energy: 2.647
local terms energy: -354.742262
where:
bonds (distance) C4'-P energy: -64.599
bonds (distance) P-C4' energy: -67.194
flat angles C4'-P-C4' energy: -65.253
flat angles P-C4'-P energy: -60.745
tors. eta vs tors. theta energy: -96.952
Dist. restrs. and SS energy: 7.471 (S_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: 247
Temperature: 1.150000
Total energy: -1197.049067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.049067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.207917 (E_RNA)
where:
Base-Base interactions energy: -885.416
where: short stacking energy: -325.845
Base-Backbone interact. energy: -3.565
local terms energy: -313.226002
where:
bonds (distance) C4'-P energy: -58.033
bonds (distance) P-C4' energy: -72.212
flat angles C4'-P-C4' energy: -72.081
flat angles P-C4'-P energy: -36.886
tors. eta vs tors. theta energy: -74.014
Dist. restrs. and SS energy: 5.159 (S_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: -1130.856920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.856920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.534417 (E_RNA)
where:
Base-Base interactions energy: -819.924
where: short stacking energy: -338.406
Base-Backbone interact. energy: 0.396
local terms energy: -322.005834
where:
bonds (distance) C4'-P energy: -49.250
bonds (distance) P-C4' energy: -63.539
flat angles C4'-P-C4' energy: -68.150
flat angles P-C4'-P energy: -46.065
tors. eta vs tors. theta energy: -95.002
Dist. restrs. and SS energy: 10.677 (S_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: 247
Temperature: 1.250000
Total energy: -1084.425116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.425116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.214789 (E_RNA)
where:
Base-Base interactions energy: -787.631
where: short stacking energy: -296.435
Base-Backbone interact. energy: -0.455
local terms energy: -305.128582
where:
bonds (distance) C4'-P energy: -51.273
bonds (distance) P-C4' energy: -69.632
flat angles C4'-P-C4' energy: -63.926
flat angles P-C4'-P energy: -40.210
tors. eta vs tors. theta energy: -80.088
Dist. restrs. and SS energy: 8.790 (S_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: 247
Temperature: 1.300000
Total energy: -1056.560147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.560147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.857101 (E_RNA)
where:
Base-Base interactions energy: -775.883
where: short stacking energy: -290.486
Base-Backbone interact. energy: 5.251
local terms energy: -291.225295
where:
bonds (distance) C4'-P energy: -52.484
bonds (distance) P-C4' energy: -53.516
flat angles C4'-P-C4' energy: -64.552
flat angles P-C4'-P energy: -34.102
tors. eta vs tors. theta energy: -86.571
Dist. restrs. and SS energy: 5.297 (S_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: 247
Temperature: 1.350000
Total energy: -887.063258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.063258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.489448 (E_RNA)
where:
Base-Base interactions energy: -628.587
where: short stacking energy: -239.255
Base-Backbone interact. energy: -0.344
local terms energy: -274.558405
where:
bonds (distance) C4'-P energy: -55.156
bonds (distance) P-C4' energy: -55.180
flat angles C4'-P-C4' energy: -62.745
flat angles P-C4'-P energy: -40.482
tors. eta vs tors. theta energy: -60.996
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: 5
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1408.609168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.609168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.892010 (E_RNA)
where:
Base-Base interactions energy: -1010.232
where: short stacking energy: -414.485
Base-Backbone interact. energy: -2.200
local terms energy: -398.460406
where:
bonds (distance) C4'-P energy: -74.257
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -86.185
flat angles P-C4'-P energy: -60.428
tors. eta vs tors. theta energy: -119.142
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: 2, replica: 7
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1352.671387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.671387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.177867 (E_RNA)
where:
Base-Base interactions energy: -974.190
where: short stacking energy: -396.200
Base-Backbone interact. energy: -1.770
local terms energy: -383.217933
where:
bonds (distance) C4'-P energy: -65.955
bonds (distance) P-C4' energy: -74.848
flat angles C4'-P-C4' energy: -77.212
flat angles P-C4'-P energy: -56.026
tors. eta vs tors. theta energy: -109.177
Dist. restrs. and SS energy: 6.506 (S_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: 248
Temperature: 1.000000
Total energy: -1345.043294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.043294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.099266 (E_RNA)
where:
Base-Base interactions energy: -962.176
where: short stacking energy: -410.720
Base-Backbone interact. energy: -1.661
local terms energy: -383.263017
where:
bonds (distance) C4'-P energy: -76.749
bonds (distance) P-C4' energy: -66.040
flat angles C4'-P-C4' energy: -75.214
flat angles P-C4'-P energy: -51.591
tors. eta vs tors. theta energy: -113.669
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: 4, replica: 1
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1232.941624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.941624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.023159 (E_RNA)
where:
Base-Base interactions energy: -878.253
where: short stacking energy: -354.872
Base-Backbone interact. energy: -1.403
local terms energy: -359.366414
where:
bonds (distance) C4'-P energy: -69.359
bonds (distance) P-C4' energy: -65.167
flat angles C4'-P-C4' energy: -73.230
flat angles P-C4'-P energy: -52.524
tors. eta vs tors. theta energy: -99.086
Dist. restrs. and SS energy: 6.082 (S_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: 248
Temperature: 1.100000
Total energy: -1255.714174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.714174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.347711 (E_RNA)
where:
Base-Base interactions energy: -919.552
where: short stacking energy: -349.274
Base-Backbone interact. energy: 0.669
local terms energy: -342.465220
where:
bonds (distance) C4'-P energy: -63.534
bonds (distance) P-C4' energy: -70.595
flat angles C4'-P-C4' energy: -81.630
flat angles P-C4'-P energy: -38.475
tors. eta vs tors. theta energy: -88.232
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: 6, replica: 6
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1213.248304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.248304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.552704 (E_RNA)
where:
Base-Base interactions energy: -880.669
where: short stacking energy: -344.015
Base-Backbone interact. energy: -1.927
local terms energy: -333.956356
where:
bonds (distance) C4'-P energy: -60.377
bonds (distance) P-C4' energy: -49.819
flat angles C4'-P-C4' energy: -82.703
flat angles P-C4'-P energy: -53.187
tors. eta vs tors. theta energy: -87.869
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: 7, replica: 4
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1171.032820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.032820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.495088 (E_RNA)
where:
Base-Base interactions energy: -843.175
where: short stacking energy: -340.620
Base-Backbone interact. energy: -1.302
local terms energy: -337.018369
where:
bonds (distance) C4'-P energy: -62.677
bonds (distance) P-C4' energy: -68.506
flat angles C4'-P-C4' energy: -67.617
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -90.697
Dist. restrs. and SS energy: 10.462 (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: 2
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -1074.232369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.232369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.123634 (E_RNA)
where:
Base-Base interactions energy: -784.793
where: short stacking energy: -313.863
Base-Backbone interact. energy: 7.769
local terms energy: -309.099570
where:
bonds (distance) C4'-P energy: -65.795
bonds (distance) P-C4' energy: -58.425
flat angles C4'-P-C4' energy: -62.388
flat angles P-C4'-P energy: -30.803
tors. eta vs tors. theta energy: -91.688
Dist. restrs. and SS energy: 11.891 (S_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: -1042.370512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.370512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.877991 (E_RNA)
where:
Base-Base interactions energy: -751.510
where: short stacking energy: -285.486
Base-Backbone interact. energy: 0.044
local terms energy: -295.411275
where:
bonds (distance) C4'-P energy: -50.482
bonds (distance) P-C4' energy: -68.561
flat angles C4'-P-C4' energy: -63.851
flat angles P-C4'-P energy: -38.074
tors. eta vs tors. theta energy: -74.443
Dist. restrs. and SS energy: 4.507 (S_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: 248
Temperature: 1.350000
Total energy: -894.191822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.191822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.928383 (E_RNA)
where:
Base-Base interactions energy: -628.702
where: short stacking energy: -241.112
Base-Backbone interact. energy: -4.670
local terms energy: -276.556567
where:
bonds (distance) C4'-P energy: -57.179
bonds (distance) P-C4' energy: -71.655
flat angles C4'-P-C4' energy: -53.029
flat angles P-C4'-P energy: -40.900
tors. eta vs tors. theta energy: -53.794
Dist. restrs. and SS energy: 15.737 (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: 5
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1407.950480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.950480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.292306 (E_RNA)
where:
Base-Base interactions energy: -1021.659
where: short stacking energy: -419.433
Base-Backbone interact. energy: -0.399
local terms energy: -388.233735
where:
bonds (distance) C4'-P energy: -69.889
bonds (distance) P-C4' energy: -65.583
flat angles C4'-P-C4' energy: -82.798
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -116.650
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: 2, replica: 7
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1358.431385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.431385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.868714 (E_RNA)
where:
Base-Base interactions energy: -1001.455
where: short stacking energy: -396.824
Base-Backbone interact. energy: 2.012
local terms energy: -365.425766
where:
bonds (distance) C4'-P energy: -66.410
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -75.596
flat angles P-C4'-P energy: -55.061
tors. eta vs tors. theta energy: -110.543
Dist. restrs. and SS energy: 6.437 (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: 8
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1330.172212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.172212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.559741 (E_RNA)
where:
Base-Base interactions energy: -943.703
where: short stacking energy: -395.768
Base-Backbone interact. energy: -2.640
local terms energy: -386.216303
where:
bonds (distance) C4'-P energy: -71.159
bonds (distance) P-C4' energy: -78.872
flat angles C4'-P-C4' energy: -73.743
flat angles P-C4'-P energy: -45.520
tors. eta vs tors. theta energy: -116.923
Dist. restrs. and SS energy: 2.388 (S_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: 249
Temperature: 1.050000
Total energy: -1250.044641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.044641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.920499 (E_RNA)
where:
Base-Base interactions energy: -899.272
where: short stacking energy: -373.361
Base-Backbone interact. energy: -1.776
local terms energy: -353.872938
where:
bonds (distance) C4'-P energy: -59.944
bonds (distance) P-C4' energy: -57.368
flat angles C4'-P-C4' energy: -78.746
flat angles P-C4'-P energy: -52.320
tors. eta vs tors. theta energy: -105.496
Dist. restrs. and SS energy: 4.876 (S_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: 249
Temperature: 1.100000
Total energy: -1258.508113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.508113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.082091 (E_RNA)
where:
Base-Base interactions energy: -929.402
where: short stacking energy: -350.582
Base-Backbone interact. energy: -1.844
local terms energy: -330.836012
where:
bonds (distance) C4'-P energy: -61.804
bonds (distance) P-C4' energy: -69.653
flat angles C4'-P-C4' energy: -65.651
flat angles P-C4'-P energy: -42.962
tors. eta vs tors. theta energy: -90.766
Dist. restrs. and SS energy: 3.574 (S_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: 249
Temperature: 1.150000
Total energy: -1174.313117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.313117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.868879 (E_RNA)
where:
Base-Base interactions energy: -870.910
where: short stacking energy: -331.524
Base-Backbone interact. energy: -0.909
local terms energy: -313.050457
where:
bonds (distance) C4'-P energy: -53.769
bonds (distance) P-C4' energy: -64.362
flat angles C4'-P-C4' energy: -59.068
flat angles P-C4'-P energy: -51.949
tors. eta vs tors. theta energy: -83.902
Dist. restrs. and SS energy: 10.556 (S_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: 249
Temperature: 1.200000
Total energy: -1169.906623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.906623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.009035 (E_RNA)
where:
Base-Base interactions energy: -867.497
where: short stacking energy: -346.897
Base-Backbone interact. energy: -1.023
local terms energy: -310.488970
where:
bonds (distance) C4'-P energy: -59.715
bonds (distance) P-C4' energy: -54.983
flat angles C4'-P-C4' energy: -59.792
flat angles P-C4'-P energy: -48.205
tors. eta vs tors. theta energy: -87.794
Dist. restrs. and SS energy: 9.102 (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: 10
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1068.088075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.088075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.097624 (E_RNA)
where:
Base-Base interactions energy: -782.058
where: short stacking energy: -296.337
Base-Backbone interact. energy: -0.929
local terms energy: -291.110432
where:
bonds (distance) C4'-P energy: -45.127
bonds (distance) P-C4' energy: -56.274
flat angles C4'-P-C4' energy: -66.084
flat angles P-C4'-P energy: -47.588
tors. eta vs tors. theta energy: -76.037
Dist. restrs. and SS energy: 6.010 (S_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: 249
Temperature: 1.300000
Total energy: -1072.562270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.562270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.292016 (E_RNA)
where:
Base-Base interactions energy: -772.411
where: short stacking energy: -304.596
Base-Backbone interact. energy: -1.180
local terms energy: -304.700537
where:
bonds (distance) C4'-P energy: -47.814
bonds (distance) P-C4' energy: -60.320
flat angles C4'-P-C4' energy: -67.271
flat angles P-C4'-P energy: -42.757
tors. eta vs tors. theta energy: -86.538
Dist. restrs. and SS energy: 5.730 (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: 249
Temperature: 1.350000
Total energy: -873.754318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.754318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.027869 (E_RNA)
where:
Base-Base interactions energy: -617.223
where: short stacking energy: -252.480
Base-Backbone interact. energy: -0.876
local terms energy: -283.928804
where:
bonds (distance) C4'-P energy: -56.991
bonds (distance) P-C4' energy: -50.636
flat angles C4'-P-C4' energy: -67.659
flat angles P-C4'-P energy: -39.958
tors. eta vs tors. theta energy: -68.685
Dist. restrs. and SS energy: 28.274 (S_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: -1424.533278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.533278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.723169 (E_RNA)
where:
Base-Base interactions energy: -1016.916
where: short stacking energy: -428.771
Base-Backbone interact. energy: -1.812
local terms energy: -406.994511
where:
bonds (distance) C4'-P energy: -75.411
bonds (distance) P-C4' energy: -78.112
flat angles C4'-P-C4' energy: -81.014
flat angles P-C4'-P energy: -53.005
tors. eta vs tors. theta energy: -119.452
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: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1365.669231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.669231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.320966 (E_RNA)
where:
Base-Base interactions energy: -974.467
where: short stacking energy: -397.400
Base-Backbone interact. energy: -3.486
local terms energy: -393.368127
where:
bonds (distance) C4'-P energy: -75.865
bonds (distance) P-C4' energy: -67.866
flat angles C4'-P-C4' energy: -77.191
flat angles P-C4'-P energy: -59.230
tors. eta vs tors. theta energy: -113.217
Dist. restrs. and SS energy: 5.652 (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: 8
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1320.932043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.932043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.090734 (E_RNA)
where:
Base-Base interactions energy: -940.972
where: short stacking energy: -389.914
Base-Backbone interact. energy: -1.735
local terms energy: -381.383909
where:
bonds (distance) C4'-P energy: -62.426
bonds (distance) P-C4' energy: -71.490
flat angles C4'-P-C4' energy: -79.221
flat angles P-C4'-P energy: -53.582
tors. eta vs tors. theta energy: -114.665
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: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1246.070195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.070195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.723080 (E_RNA)
where:
Base-Base interactions energy: -897.730
where: short stacking energy: -360.271
Base-Backbone interact. energy: -1.776
local terms energy: -353.217534
where:
bonds (distance) C4'-P energy: -54.871
bonds (distance) P-C4' energy: -70.668
flat angles C4'-P-C4' energy: -71.447
flat angles P-C4'-P energy: -49.774
tors. eta vs tors. theta energy: -106.458
Dist. restrs. and SS energy: 6.653 (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: 9
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1233.741654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.741654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.306577 (E_RNA)
where:
Base-Base interactions energy: -900.994
where: short stacking energy: -351.309
Base-Backbone interact. energy: -3.407
local terms energy: -332.905656
where:
bonds (distance) C4'-P energy: -58.336
bonds (distance) P-C4' energy: -58.299
flat angles C4'-P-C4' energy: -75.361
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -92.135
Dist. restrs. and SS energy: 3.565 (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: 4
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1183.816281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.816281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.175683 (E_RNA)
where:
Base-Base interactions energy: -869.338
where: short stacking energy: -340.762
Base-Backbone interact. energy: -1.539
local terms energy: -319.298765
where:
bonds (distance) C4'-P energy: -52.913
bonds (distance) P-C4' energy: -66.618
flat angles C4'-P-C4' energy: -62.883
flat angles P-C4'-P energy: -49.306
tors. eta vs tors. theta energy: -87.579
Dist. restrs. and SS energy: 6.359 (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: 6
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -1153.351367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.351367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.254166 (E_RNA)
where:
Base-Base interactions energy: -830.265
where: short stacking energy: -333.482
Base-Backbone interact. energy: -1.084
local terms energy: -329.905526
where:
bonds (distance) C4'-P energy: -57.267
bonds (distance) P-C4' energy: -68.416
flat angles C4'-P-C4' energy: -69.192
flat angles P-C4'-P energy: -46.487
tors. eta vs tors. theta energy: -88.543
Dist. restrs. and SS energy: 7.903 (S_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: 250
Temperature: 1.250000
Total energy: -1088.652460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.652460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.562990 (E_RNA)
where:
Base-Base interactions energy: -771.485
where: short stacking energy: -306.996
Base-Backbone interact. energy: 0.710
local terms energy: -329.788064
where:
bonds (distance) C4'-P energy: -63.825
bonds (distance) P-C4' energy: -67.039
flat angles C4'-P-C4' energy: -64.524
flat angles P-C4'-P energy: -43.257
tors. eta vs tors. theta energy: -91.144
Dist. restrs. and SS energy: 11.911 (S_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: 250
Temperature: 1.300000
Total energy: -1053.253864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.253864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.269692 (E_RNA)
where:
Base-Base interactions energy: -750.581
where: short stacking energy: -281.383
Base-Backbone interact. energy: 0.652
local terms energy: -309.340777
where:
bonds (distance) C4'-P energy: -56.203
bonds (distance) P-C4' energy: -59.763
flat angles C4'-P-C4' energy: -70.518
flat angles P-C4'-P energy: -42.670
tors. eta vs tors. theta energy: -80.188
Dist. restrs. and SS energy: 6.016 (S_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: 250
Temperature: 1.350000
Total energy: -865.783778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.783778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.360464 (E_RNA)
where:
Base-Base interactions energy: -649.232
where: short stacking energy: -258.900
Base-Backbone interact. energy: 1.224
local terms energy: -246.352536
where:
bonds (distance) C4'-P energy: -48.814
bonds (distance) P-C4' energy: -39.469
flat angles C4'-P-C4' energy: -63.278
flat angles P-C4'-P energy: -30.631
tors. eta vs tors. theta energy: -64.160
Dist. restrs. and SS energy: 28.577 (S_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: -1399.803364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.803364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.171989 (E_RNA)
where:
Base-Base interactions energy: -1006.275
where: short stacking energy: -414.180
Base-Backbone interact. energy: -2.583
local terms energy: -392.314297
where:
bonds (distance) C4'-P energy: -71.124
bonds (distance) P-C4' energy: -72.902
flat angles C4'-P-C4' energy: -81.801
flat angles P-C4'-P energy: -49.080
tors. eta vs tors. theta energy: -117.408
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: 2, replica: 7
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1355.428563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.428563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.349168 (E_RNA)
where:
Base-Base interactions energy: -968.190
where: short stacking energy: -398.990
Base-Backbone interact. energy: -1.614
local terms energy: -387.544347
where:
bonds (distance) C4'-P energy: -64.896
bonds (distance) P-C4' energy: -73.114
flat angles C4'-P-C4' energy: -84.572
flat angles P-C4'-P energy: -53.227
tors. eta vs tors. theta energy: -111.735
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: 3, replica: 8
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1306.191249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.191249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.150791 (E_RNA)
where:
Base-Base interactions energy: -913.926
where: short stacking energy: -369.925
Base-Backbone interact. energy: -0.467
local terms energy: -394.757506
where:
bonds (distance) C4'-P energy: -83.305
bonds (distance) P-C4' energy: -76.445
flat angles C4'-P-C4' energy: -79.157
flat angles P-C4'-P energy: -47.289
tors. eta vs tors. theta energy: -108.561
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: 4, replica: 1
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1261.092881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.092881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.481141 (E_RNA)
where:
Base-Base interactions energy: -916.061
where: short stacking energy: -383.751
Base-Backbone interact. energy: -0.080
local terms energy: -351.339880
where:
bonds (distance) C4'-P energy: -61.505
bonds (distance) P-C4' energy: -61.701
flat angles C4'-P-C4' energy: -77.200
flat angles P-C4'-P energy: -52.740
tors. eta vs tors. theta energy: -98.195
Dist. restrs. and SS energy: 6.388 (S_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: 251
Temperature: 1.100000
Total energy: -1279.753442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.753442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.966379 (E_RNA)
where:
Base-Base interactions energy: -940.276
where: short stacking energy: -340.990
Base-Backbone interact. energy: -0.497
local terms energy: -342.193796
where:
bonds (distance) C4'-P energy: -59.283
bonds (distance) P-C4' energy: -70.702
flat angles C4'-P-C4' energy: -77.729
flat angles P-C4'-P energy: -45.788
tors. eta vs tors. theta energy: -88.691
Dist. restrs. and SS energy: 3.213 (S_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: 251
Temperature: 1.150000
Total energy: -1157.674450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.674450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.837986 (E_RNA)
where:
Base-Base interactions energy: -850.390
where: short stacking energy: -343.846
Base-Backbone interact. energy: -0.386
local terms energy: -314.062225
where:
bonds (distance) C4'-P energy: -57.221
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -64.595
flat angles P-C4'-P energy: -42.956
tors. eta vs tors. theta energy: -94.610
Dist. restrs. and SS energy: 7.164 (S_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: 251
Temperature: 1.200000
Total energy: -1151.301520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.099962 (E_RNA)
where:
Base-Base interactions energy: -850.923
where: short stacking energy: -341.330
Base-Backbone interact. energy: -2.942
local terms energy: -305.234634
where:
bonds (distance) C4'-P energy: -57.045
bonds (distance) P-C4' energy: -47.873
flat angles C4'-P-C4' energy: -67.214
flat angles P-C4'-P energy: -39.279
tors. eta vs tors. theta energy: -93.824
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: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -1044.703126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.703126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.929923 (E_RNA)
where:
Base-Base interactions energy: -746.914
where: short stacking energy: -287.966
Base-Backbone interact. energy: -1.220
local terms energy: -301.795932
where:
bonds (distance) C4'-P energy: -53.899
bonds (distance) P-C4' energy: -65.103
flat angles C4'-P-C4' energy: -73.074
flat angles P-C4'-P energy: -37.412
tors. eta vs tors. theta energy: -72.308
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: 9, replica: 10
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -1062.270516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.270516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.802238 (E_RNA)
where:
Base-Base interactions energy: -747.025
where: short stacking energy: -292.794
Base-Backbone interact. energy: -3.551
local terms energy: -317.226790
where:
bonds (distance) C4'-P energy: -61.211
bonds (distance) P-C4' energy: -62.958
flat angles C4'-P-C4' energy: -79.708
flat angles P-C4'-P energy: -40.187
tors. eta vs tors. theta energy: -73.162
Dist. restrs. and SS energy: 5.532 (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: 3
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -873.884454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.884454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.107333 (E_RNA)
where:
Base-Base interactions energy: -627.414
where: short stacking energy: -233.628
Base-Backbone interact. energy: -1.086
local terms energy: -268.607467
where:
bonds (distance) C4'-P energy: -56.382
bonds (distance) P-C4' energy: -59.806
flat angles C4'-P-C4' energy: -60.099
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -54.193
Dist. restrs. and SS energy: 23.223 (S_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: -1416.161048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.653699 (E_RNA)
where:
Base-Base interactions energy: -1021.444
where: short stacking energy: -422.338
Base-Backbone interact. energy: -1.619
local terms energy: -395.590428
where:
bonds (distance) C4'-P energy: -70.505
bonds (distance) P-C4' energy: -67.721
flat angles C4'-P-C4' energy: -86.421
flat angles P-C4'-P energy: -53.155
tors. eta vs tors. theta energy: -117.788
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: 2, replica: 7
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1346.322249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.503797 (E_RNA)
where:
Base-Base interactions energy: -965.049
where: short stacking energy: -391.994
Base-Backbone interact. energy: -2.057
local terms energy: -384.397881
where:
bonds (distance) C4'-P energy: -61.817
bonds (distance) P-C4' energy: -79.474
flat angles C4'-P-C4' energy: -80.555
flat angles P-C4'-P energy: -52.787
tors. eta vs tors. theta energy: -109.766
Dist. restrs. and SS energy: 5.182 (S_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: 252
Temperature: 1.000000
Total energy: -1310.778910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.778910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.528123 (E_RNA)
where:
Base-Base interactions energy: -930.615
where: short stacking energy: -389.797
Base-Backbone interact. energy: 0.001
local terms energy: -382.914288
where:
bonds (distance) C4'-P energy: -64.939
bonds (distance) P-C4' energy: -77.778
flat angles C4'-P-C4' energy: -82.975
flat angles P-C4'-P energy: -50.116
tors. eta vs tors. theta energy: -107.106
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: 4, replica: 1
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1248.162490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.162490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.612200 (E_RNA)
where:
Base-Base interactions energy: -895.454
where: short stacking energy: -370.261
Base-Backbone interact. energy: -0.093
local terms energy: -358.064728
where:
bonds (distance) C4'-P energy: -71.262
bonds (distance) P-C4' energy: -65.393
flat angles C4'-P-C4' energy: -74.848
flat angles P-C4'-P energy: -43.624
tors. eta vs tors. theta energy: -102.938
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: 9
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1253.959548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.959548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.507543 (E_RNA)
where:
Base-Base interactions energy: -923.024
where: short stacking energy: -348.241
Base-Backbone interact. energy: 0.127
local terms energy: -338.610872
where:
bonds (distance) C4'-P energy: -59.849
bonds (distance) P-C4' energy: -66.633
flat angles C4'-P-C4' energy: -63.202
flat angles P-C4'-P energy: -54.372
tors. eta vs tors. theta energy: -94.556
Dist. restrs. and SS energy: 7.548 (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: 6
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1162.580349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.580349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.492076 (E_RNA)
where:
Base-Base interactions energy: -834.639
where: short stacking energy: -331.082
Base-Backbone interact. energy: 0.302
local terms energy: -338.155023
where:
bonds (distance) C4'-P energy: -55.808
bonds (distance) P-C4' energy: -67.214
flat angles C4'-P-C4' energy: -79.876
flat angles P-C4'-P energy: -45.789
tors. eta vs tors. theta energy: -89.467
Dist. restrs. and SS energy: 9.912 (S_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: 252
Temperature: 1.200000
Total energy: -1159.172900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.172900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.660048 (E_RNA)
where:
Base-Base interactions energy: -841.474
where: short stacking energy: -318.911
Base-Backbone interact. energy: -0.631
local terms energy: -322.555121
where:
bonds (distance) C4'-P energy: -50.267
bonds (distance) P-C4' energy: -60.339
flat angles C4'-P-C4' energy: -70.147
flat angles P-C4'-P energy: -42.817
tors. eta vs tors. theta energy: -98.985
Dist. restrs. and SS energy: 5.487 (S_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: 252
Temperature: 1.250000
Total energy: -1029.248964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.248964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.364979 (E_RNA)
where:
Base-Base interactions energy: -738.951
where: short stacking energy: -281.016
Base-Backbone interact. energy: -0.269
local terms energy: -301.144697
where:
bonds (distance) C4'-P energy: -63.994
bonds (distance) P-C4' energy: -50.070
flat angles C4'-P-C4' energy: -70.404
flat angles P-C4'-P energy: -36.384
tors. eta vs tors. theta energy: -80.293
Dist. restrs. and SS energy: 11.116 (S_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: -1062.567158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.567158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.849151 (E_RNA)
where:
Base-Base interactions energy: -757.255
where: short stacking energy: -270.071
Base-Backbone interact. energy: -0.160
local terms energy: -308.434275
where:
bonds (distance) C4'-P energy: -55.878
bonds (distance) P-C4' energy: -73.340
flat angles C4'-P-C4' energy: -76.402
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -61.305
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: 10, replica: 3
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -913.317751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.399121 (E_RNA)
where:
Base-Base interactions energy: -681.723
where: short stacking energy: -260.942
Base-Backbone interact. energy: 1.213
local terms energy: -248.889584
where:
bonds (distance) C4'-P energy: -54.320
bonds (distance) P-C4' energy: -58.381
flat angles C4'-P-C4' energy: -54.166
flat angles P-C4'-P energy: -28.451
tors. eta vs tors. theta energy: -53.572
Dist. restrs. and SS energy: 16.081 (S_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: -1433.929564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.929564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.669412 (E_RNA)
where:
Base-Base interactions energy: -1020.545
where: short stacking energy: -429.896
Base-Backbone interact. energy: -1.815
local terms energy: -414.309189
where:
bonds (distance) C4'-P energy: -80.664
bonds (distance) P-C4' energy: -68.671
flat angles C4'-P-C4' energy: -89.587
flat angles P-C4'-P energy: -55.037
tors. eta vs tors. theta energy: -120.350
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: 2, replica: 8
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1343.650013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.650013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.592381 (E_RNA)
where:
Base-Base interactions energy: -954.057
where: short stacking energy: -399.222
Base-Backbone interact. energy: -0.123
local terms energy: -391.412652
where:
bonds (distance) C4'-P energy: -68.772
bonds (distance) P-C4' energy: -65.376
flat angles C4'-P-C4' energy: -87.820
flat angles P-C4'-P energy: -55.576
tors. eta vs tors. theta energy: -113.868
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: 7
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1323.926716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.926716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.582029 (E_RNA)
where:
Base-Base interactions energy: -948.765
where: short stacking energy: -383.833
Base-Backbone interact. energy: -1.916
local terms energy: -375.901304
where:
bonds (distance) C4'-P energy: -66.668
bonds (distance) P-C4' energy: -74.180
flat angles C4'-P-C4' energy: -78.118
flat angles P-C4'-P energy: -54.045
tors. eta vs tors. theta energy: -102.890
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: 4, replica: 9
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1294.700359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.246609 (E_RNA)
where:
Base-Base interactions energy: -946.517
where: short stacking energy: -373.273
Base-Backbone interact. energy: -1.830
local terms energy: -348.899490
where:
bonds (distance) C4'-P energy: -51.776
bonds (distance) P-C4' energy: -64.493
flat angles C4'-P-C4' energy: -84.033
flat angles P-C4'-P energy: -56.391
tors. eta vs tors. theta energy: -92.207
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: 1
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1216.948548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.948548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.532231 (E_RNA)
where:
Base-Base interactions energy: -876.846
where: short stacking energy: -369.113
Base-Backbone interact. energy: -2.943
local terms energy: -341.743758
where:
bonds (distance) C4'-P energy: -61.501
bonds (distance) P-C4' energy: -65.924
flat angles C4'-P-C4' energy: -70.245
flat angles P-C4'-P energy: -41.199
tors. eta vs tors. theta energy: -102.874
Dist. restrs. and SS energy: 4.584 (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: 253
Temperature: 1.150000
Total energy: -1188.563866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.563866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.349029 (E_RNA)
where:
Base-Base interactions energy: -881.851
where: short stacking energy: -346.713
Base-Backbone interact. energy: -1.046
local terms energy: -314.452394
where:
bonds (distance) C4'-P energy: -57.545
bonds (distance) P-C4' energy: -53.339
flat angles C4'-P-C4' energy: -65.965
flat angles P-C4'-P energy: -45.751
tors. eta vs tors. theta energy: -91.852
Dist. restrs. and SS energy: 8.785 (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: 6
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1124.119381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.119381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.652519 (E_RNA)
where:
Base-Base interactions energy: -819.774
where: short stacking energy: -329.778
Base-Backbone interact. energy: -0.367
local terms energy: -311.511620
where:
bonds (distance) C4'-P energy: -51.359
bonds (distance) P-C4' energy: -63.132
flat angles C4'-P-C4' energy: -68.586
flat angles P-C4'-P energy: -39.984
tors. eta vs tors. theta energy: -88.450
Dist. restrs. and SS energy: 7.533 (S_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: 253
Temperature: 1.250000
Total energy: -1066.744368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.744368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.300393 (E_RNA)
where:
Base-Base interactions energy: -785.154
where: short stacking energy: -307.083
Base-Backbone interact. energy: -0.224
local terms energy: -290.922647
where:
bonds (distance) C4'-P energy: -63.464
bonds (distance) P-C4' energy: -41.356
flat angles C4'-P-C4' energy: -69.178
flat angles P-C4'-P energy: -44.291
tors. eta vs tors. theta energy: -72.634
Dist. restrs. and SS energy: 9.556 (S_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: 253
Temperature: 1.300000
Total energy: -1006.753351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.753351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.481620 (E_RNA)
where:
Base-Base interactions energy: -712.341
where: short stacking energy: -277.353
Base-Backbone interact. energy: 1.077
local terms energy: -311.218304
where:
bonds (distance) C4'-P energy: -56.011
bonds (distance) P-C4' energy: -57.668
flat angles C4'-P-C4' energy: -68.869
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -76.421
Dist. restrs. and SS energy: 15.728 (S_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: 253
Temperature: 1.350000
Total energy: -928.393233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.393233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.477922 (E_RNA)
where:
Base-Base interactions energy: -680.194
where: short stacking energy: -264.428
Base-Backbone interact. energy: -1.370
local terms energy: -262.913829
where:
bonds (distance) C4'-P energy: -57.687
bonds (distance) P-C4' energy: -56.536
flat angles C4'-P-C4' energy: -62.390
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -66.789
Dist. restrs. and SS energy: 16.085 (S_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: -1406.212619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.212619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.335747 (E_RNA)
where:
Base-Base interactions energy: -1009.901
where: short stacking energy: -413.964
Base-Backbone interact. energy: -1.292
local terms energy: -398.142415
where:
bonds (distance) C4'-P energy: -65.727
bonds (distance) P-C4' energy: -67.329
flat angles C4'-P-C4' energy: -88.781
flat angles P-C4'-P energy: -57.950
tors. eta vs tors. theta energy: -118.355
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: 2, replica: 8
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1345.044835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.044835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.331115 (E_RNA)
where:
Base-Base interactions energy: -939.145
where: short stacking energy: -388.961
Base-Backbone interact. energy: -1.343
local terms energy: -406.843010
where:
bonds (distance) C4'-P energy: -75.257
bonds (distance) P-C4' energy: -80.896
flat angles C4'-P-C4' energy: -79.222
flat angles P-C4'-P energy: -55.382
tors. eta vs tors. theta energy: -116.086
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: 3, replica: 9
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1303.657907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.657907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.254102 (E_RNA)
where:
Base-Base interactions energy: -947.348
where: short stacking energy: -348.756
Base-Backbone interact. energy: 1.819
local terms energy: -360.725289
where:
bonds (distance) C4'-P energy: -74.902
bonds (distance) P-C4' energy: -62.347
flat angles C4'-P-C4' energy: -75.535
flat angles P-C4'-P energy: -52.539
tors. eta vs tors. theta energy: -95.402
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: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1306.845915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.845915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.286663 (E_RNA)
where:
Base-Base interactions energy: -953.398
where: short stacking energy: -381.357
Base-Backbone interact. energy: 0.604
local terms energy: -357.492480
where:
bonds (distance) C4'-P energy: -72.231
bonds (distance) P-C4' energy: -60.293
flat angles C4'-P-C4' energy: -77.151
flat angles P-C4'-P energy: -45.725
tors. eta vs tors. theta energy: -102.094
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: 5, replica: 1
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1212.159161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.159161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.764307 (E_RNA)
where:
Base-Base interactions energy: -865.874
where: short stacking energy: -346.664
Base-Backbone interact. energy: -0.768
local terms energy: -352.122699
where:
bonds (distance) C4'-P energy: -55.613
bonds (distance) P-C4' energy: -67.322
flat angles C4'-P-C4' energy: -72.981
flat angles P-C4'-P energy: -48.935
tors. eta vs tors. theta energy: -107.272
Dist. restrs. and SS energy: 6.605 (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: 4
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1173.469153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.469153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.261099 (E_RNA)
where:
Base-Base interactions energy: -847.596
where: short stacking energy: -318.128
Base-Backbone interact. energy: 5.575
local terms energy: -344.239981
where:
bonds (distance) C4'-P energy: -76.652
bonds (distance) P-C4' energy: -71.033
flat angles C4'-P-C4' energy: -65.324
flat angles P-C4'-P energy: -43.497
tors. eta vs tors. theta energy: -87.733
Dist. restrs. and SS energy: 12.792 (S_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: 254
Temperature: 1.200000
Total energy: -1107.135009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.135009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.786887 (E_RNA)
where:
Base-Base interactions energy: -812.733
where: short stacking energy: -309.862
Base-Backbone interact. energy: 0.459
local terms energy: -305.512125
where:
bonds (distance) C4'-P energy: -68.219
bonds (distance) P-C4' energy: -49.351
flat angles C4'-P-C4' energy: -62.745
flat angles P-C4'-P energy: -46.226
tors. eta vs tors. theta energy: -78.970
Dist. restrs. and SS energy: 10.652 (S_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: 254
Temperature: 1.250000
Total energy: -1107.942790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.942790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.947676 (E_RNA)
where:
Base-Base interactions energy: -814.275
where: short stacking energy: -318.984
Base-Backbone interact. energy: -1.025
local terms energy: -298.648277
where:
bonds (distance) C4'-P energy: -44.584
bonds (distance) P-C4' energy: -49.027
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -45.357
tors. eta vs tors. theta energy: -86.621
Dist. restrs. and SS energy: 6.005 (S_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: 254
Temperature: 1.300000
Total energy: -962.181070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.181070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.023200 (E_RNA)
where:
Base-Base interactions energy: -694.541
where: short stacking energy: -279.879
Base-Backbone interact. energy: -0.293
local terms energy: -278.189797
where:
bonds (distance) C4'-P energy: -49.788
bonds (distance) P-C4' energy: -58.868
flat angles C4'-P-C4' energy: -62.935
flat angles P-C4'-P energy: -32.222
tors. eta vs tors. theta energy: -74.378
Dist. restrs. and SS energy: 10.842 (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: 254
Temperature: 1.350000
Total energy: -878.002935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.002935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.839605 (E_RNA)
where:
Base-Base interactions energy: -624.446
where: short stacking energy: -261.959
Base-Backbone interact. energy: -0.912
local terms energy: -270.482385
where:
bonds (distance) C4'-P energy: -41.350
bonds (distance) P-C4' energy: -46.381
flat angles C4'-P-C4' energy: -69.962
flat angles P-C4'-P energy: -42.236
tors. eta vs tors. theta energy: -70.554
Dist. restrs. and SS energy: 17.837 (S_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: -1411.884948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.884948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.002990 (E_RNA)
where:
Base-Base interactions energy: -1007.266
where: short stacking energy: -419.530
Base-Backbone interact. energy: -1.253
local terms energy: -406.483643
where:
bonds (distance) C4'-P energy: -74.008
bonds (distance) P-C4' energy: -70.489
flat angles C4'-P-C4' energy: -81.797
flat angles P-C4'-P energy: -60.225
tors. eta vs tors. theta energy: -119.965
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: 2, replica: 8
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1343.415147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.415147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.528279 (E_RNA)
where:
Base-Base interactions energy: -933.446
where: short stacking energy: -405.472
Base-Backbone interact. energy: -0.586
local terms energy: -412.496137
where:
bonds (distance) C4'-P energy: -64.274
bonds (distance) P-C4' energy: -80.036
flat angles C4'-P-C4' energy: -85.367
flat angles P-C4'-P energy: -61.815
tors. eta vs tors. theta energy: -121.005
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: 3, replica: 9
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1275.406413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.406413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.946045 (E_RNA)
where:
Base-Base interactions energy: -922.398
where: short stacking energy: -358.644
Base-Backbone interact. energy: -0.754
local terms energy: -355.793786
where:
bonds (distance) C4'-P energy: -69.070
bonds (distance) P-C4' energy: -68.680
flat angles C4'-P-C4' energy: -74.353
flat angles P-C4'-P energy: -49.486
tors. eta vs tors. theta energy: -94.205
Dist. restrs. and SS energy: 3.540 (S_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: 255
Temperature: 1.050000
Total energy: -1309.314725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.314725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.762778 (E_RNA)
where:
Base-Base interactions energy: -932.752
where: short stacking energy: -370.664
Base-Backbone interact. energy: 1.027
local terms energy: -381.037868
where:
bonds (distance) C4'-P energy: -72.604
bonds (distance) P-C4' energy: -67.149
flat angles C4'-P-C4' energy: -80.633
flat angles P-C4'-P energy: -52.970
tors. eta vs tors. theta energy: -107.682
Dist. restrs. and SS energy: 3.448 (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: 1
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1220.342719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.342719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.795935 (E_RNA)
where:
Base-Base interactions energy: -867.698
where: short stacking energy: -355.797
Base-Backbone interact. energy: -0.762
local terms energy: -356.335692
where:
bonds (distance) C4'-P energy: -62.379
bonds (distance) P-C4' energy: -62.387
flat angles C4'-P-C4' energy: -80.164
flat angles P-C4'-P energy: -52.110
tors. eta vs tors. theta energy: -99.295
Dist. restrs. and SS energy: 4.453 (S_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: 255
Temperature: 1.150000
Total energy: -1179.375944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.375944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.317722 (E_RNA)
where:
Base-Base interactions energy: -858.355
where: short stacking energy: -328.172
Base-Backbone interact. energy: 0.773
local terms energy: -324.735479
where:
bonds (distance) C4'-P energy: -53.151
bonds (distance) P-C4' energy: -65.378
flat angles C4'-P-C4' energy: -72.932
flat angles P-C4'-P energy: -44.823
tors. eta vs tors. theta energy: -88.451
Dist. restrs. and SS energy: 2.942 (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: 10
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1117.018148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.360894 (E_RNA)
where:
Base-Base interactions energy: -806.496
where: short stacking energy: -312.907
Base-Backbone interact. energy: 4.385
local terms energy: -320.250396
where:
bonds (distance) C4'-P energy: -51.874
bonds (distance) P-C4' energy: -66.404
flat angles C4'-P-C4' energy: -73.165
flat angles P-C4'-P energy: -41.656
tors. eta vs tors. theta energy: -87.151
Dist. restrs. and SS energy: 5.343 (S_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: 255
Temperature: 1.250000
Total energy: -1104.710881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.710881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.124777 (E_RNA)
where:
Base-Base interactions energy: -835.706
where: short stacking energy: -330.190
Base-Backbone interact. energy: 0.871
local terms energy: -280.289346
where:
bonds (distance) C4'-P energy: -37.618
bonds (distance) P-C4' energy: -53.783
flat angles C4'-P-C4' energy: -66.886
flat angles P-C4'-P energy: -40.188
tors. eta vs tors. theta energy: -81.814
Dist. restrs. and SS energy: 10.414 (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: 2
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -1008.427086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.427086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.311360 (E_RNA)
where:
Base-Base interactions energy: -742.003
where: short stacking energy: -297.687
Base-Backbone interact. energy: -3.199
local terms energy: -278.109195
where:
bonds (distance) C4'-P energy: -47.479
bonds (distance) P-C4' energy: -50.729
flat angles C4'-P-C4' energy: -67.503
flat angles P-C4'-P energy: -43.128
tors. eta vs tors. theta energy: -69.270
Dist. restrs. and SS energy: 14.884 (S_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: 255
Temperature: 1.350000
Total energy: -931.808737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.808737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.058279 (E_RNA)
where:
Base-Base interactions energy: -673.657
where: short stacking energy: -272.017
Base-Backbone interact. energy: -1.232
local terms energy: -271.168590
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -50.863
flat angles C4'-P-C4' energy: -60.431
flat angles P-C4'-P energy: -38.735
tors. eta vs tors. theta energy: -64.169
Dist. restrs. and SS energy: 14.250 (S_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: -1410.972685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.972685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.774153 (E_RNA)
where:
Base-Base interactions energy: -1004.232
where: short stacking energy: -408.889
Base-Backbone interact. energy: -0.796
local terms energy: -408.746158
where:
bonds (distance) C4'-P energy: -74.622
bonds (distance) P-C4' energy: -71.605
flat angles C4'-P-C4' energy: -83.632
flat angles P-C4'-P energy: -53.037
tors. eta vs tors. theta energy: -125.849
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: 2, replica: 8
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1347.419953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.419953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.589592 (E_RNA)
where:
Base-Base interactions energy: -964.174
where: short stacking energy: -402.924
Base-Backbone interact. energy: -0.709
local terms energy: -385.706594
where:
bonds (distance) C4'-P energy: -69.941
bonds (distance) P-C4' energy: -72.418
flat angles C4'-P-C4' energy: -72.197
flat angles P-C4'-P energy: -55.457
tors. eta vs tors. theta energy: -115.693
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: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1312.469510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.469510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.348957 (E_RNA)
where:
Base-Base interactions energy: -945.121
where: short stacking energy: -380.883
Base-Backbone interact. energy: 1.327
local terms energy: -373.554674
where:
bonds (distance) C4'-P energy: -67.982
bonds (distance) P-C4' energy: -69.632
flat angles C4'-P-C4' energy: -75.068
flat angles P-C4'-P energy: -58.112
tors. eta vs tors. theta energy: -102.761
Dist. restrs. and SS energy: 4.879 (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: 9
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1255.179648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.179648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.599395 (E_RNA)
where:
Base-Base interactions energy: -918.528
where: short stacking energy: -341.479
Base-Backbone interact. energy: -1.545
local terms energy: -340.526262
where:
bonds (distance) C4'-P energy: -64.742
bonds (distance) P-C4' energy: -63.333
flat angles C4'-P-C4' energy: -77.689
flat angles P-C4'-P energy: -40.104
tors. eta vs tors. theta energy: -94.657
Dist. restrs. and SS energy: 5.420 (S_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: 256
Temperature: 1.100000
Total energy: -1219.092748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.092748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.746400 (E_RNA)
where:
Base-Base interactions energy: -891.749
where: short stacking energy: -359.501
Base-Backbone interact. energy: -0.352
local terms energy: -330.645066
where:
bonds (distance) C4'-P energy: -50.758
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -75.448
flat angles P-C4'-P energy: -38.624
tors. eta vs tors. theta energy: -99.032
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: 6, replica: 4
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1182.841198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.841198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.374995 (E_RNA)
where:
Base-Base interactions energy: -855.628
where: short stacking energy: -336.914
Base-Backbone interact. energy: -1.405
local terms energy: -333.341309
where:
bonds (distance) C4'-P energy: -64.717
bonds (distance) P-C4' energy: -63.938
flat angles C4'-P-C4' energy: -58.036
flat angles P-C4'-P energy: -53.197
tors. eta vs tors. theta energy: -93.454
Dist. restrs. and SS energy: 7.534 (S_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: 256
Temperature: 1.200000
Total energy: -1117.988106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.988106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.249057 (E_RNA)
where:
Base-Base interactions energy: -799.874
where: short stacking energy: -319.750
Base-Backbone interact. energy: -1.839
local terms energy: -322.536233
where:
bonds (distance) C4'-P energy: -63.974
bonds (distance) P-C4' energy: -55.613
flat angles C4'-P-C4' energy: -67.240
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -87.979
Dist. restrs. and SS energy: 6.261 (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: 6
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -1105.978853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.978853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.693853 (E_RNA)
where:
Base-Base interactions energy: -810.590
where: short stacking energy: -322.636
Base-Backbone interact. energy: -0.093
local terms energy: -303.010710
where:
bonds (distance) C4'-P energy: -61.350
bonds (distance) P-C4' energy: -56.385
flat angles C4'-P-C4' energy: -60.979
flat angles P-C4'-P energy: -39.266
tors. eta vs tors. theta energy: -85.031
Dist. restrs. and SS energy: 7.715 (S_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: 256
Temperature: 1.300000
Total energy: -1000.522967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.522967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.992450 (E_RNA)
where:
Base-Base interactions energy: -714.500
where: short stacking energy: -261.535
Base-Backbone interact. energy: 0.418
local terms energy: -292.910109
where:
bonds (distance) C4'-P energy: -55.016
bonds (distance) P-C4' energy: -73.364
flat angles C4'-P-C4' energy: -65.036
flat angles P-C4'-P energy: -37.567
tors. eta vs tors. theta energy: -61.927
Dist. restrs. and SS energy: 6.469 (S_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: 256
Temperature: 1.350000
Total energy: -859.776433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.776433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.029408 (E_RNA)
where:
Base-Base interactions energy: -620.171
where: short stacking energy: -240.620
Base-Backbone interact. energy: -2.546
local terms energy: -251.311966
where:
bonds (distance) C4'-P energy: -57.496
bonds (distance) P-C4' energy: -60.721
flat angles C4'-P-C4' energy: -57.425
flat angles P-C4'-P energy: -27.474
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 14.253 (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: 5
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1412.693667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.693667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.762560 (E_RNA)
where:
Base-Base interactions energy: -998.166
where: short stacking energy: -408.923
Base-Backbone interact. energy: -1.394
local terms energy: -415.202085
where:
bonds (distance) C4'-P energy: -73.728
bonds (distance) P-C4' energy: -78.482
flat angles C4'-P-C4' energy: -76.356
flat angles P-C4'-P energy: -67.201
tors. eta vs tors. theta energy: -119.435
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: 2, replica: 7
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1342.984754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.984754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.245878 (E_RNA)
where:
Base-Base interactions energy: -968.318
where: short stacking energy: -385.538
Base-Backbone interact. energy: -1.692
local terms energy: -378.235533
where:
bonds (distance) C4'-P energy: -66.418
bonds (distance) P-C4' energy: -58.570
flat angles C4'-P-C4' energy: -90.790
flat angles P-C4'-P energy: -52.633
tors. eta vs tors. theta energy: -109.824
Dist. restrs. and SS energy: 5.261 (S_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: 257
Temperature: 1.000000
Total energy: -1329.188821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.726579 (E_RNA)
where:
Base-Base interactions energy: -939.361
where: short stacking energy: -388.366
Base-Backbone interact. energy: -0.434
local terms energy: -390.931879
where:
bonds (distance) C4'-P energy: -66.527
bonds (distance) P-C4' energy: -67.858
flat angles C4'-P-C4' energy: -78.259
flat angles P-C4'-P energy: -58.035
tors. eta vs tors. theta energy: -120.254
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: 1
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1234.263653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.263653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.022818 (E_RNA)
where:
Base-Base interactions energy: -887.145
where: short stacking energy: -360.240
Base-Backbone interact. energy: 0.139
local terms energy: -350.017557
where:
bonds (distance) C4'-P energy: -59.869
bonds (distance) P-C4' energy: -65.953
flat angles C4'-P-C4' energy: -79.776
flat angles P-C4'-P energy: -49.968
tors. eta vs tors. theta energy: -94.453
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: 5, replica: 9
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1243.092221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.092221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.692128 (E_RNA)
where:
Base-Base interactions energy: -896.370
where: short stacking energy: -337.497
Base-Backbone interact. energy: 1.220
local terms energy: -351.541613
where:
bonds (distance) C4'-P energy: -76.339
bonds (distance) P-C4' energy: -53.151
flat angles C4'-P-C4' energy: -75.248
flat angles P-C4'-P energy: -45.008
tors. eta vs tors. theta energy: -101.796
Dist. restrs. and SS energy: 3.600 (S_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: -1166.695579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.695579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.155366 (E_RNA)
where:
Base-Base interactions energy: -845.132
where: short stacking energy: -340.979
Base-Backbone interact. energy: -0.607
local terms energy: -326.416527
where:
bonds (distance) C4'-P energy: -52.297
bonds (distance) P-C4' energy: -64.998
flat angles C4'-P-C4' energy: -69.649
flat angles P-C4'-P energy: -45.571
tors. eta vs tors. theta energy: -93.901
Dist. restrs. and SS energy: 5.460 (S_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: 257
Temperature: 1.200000
Total energy: -1118.577892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.577892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.275203 (E_RNA)
where:
Base-Base interactions energy: -805.618
where: short stacking energy: -324.755
Base-Backbone interact. energy: 0.296
local terms energy: -320.952889
where:
bonds (distance) C4'-P energy: -59.543
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -71.678
flat angles P-C4'-P energy: -44.863
tors. eta vs tors. theta energy: -84.725
Dist. restrs. and SS energy: 7.697 (S_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: 257
Temperature: 1.250000
Total energy: -1102.579523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.579523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.211139 (E_RNA)
where:
Base-Base interactions energy: -805.682
where: short stacking energy: -321.187
Base-Backbone interact. energy: 1.057
local terms energy: -310.585691
where:
bonds (distance) C4'-P energy: -49.414
bonds (distance) P-C4' energy: -48.803
flat angles C4'-P-C4' energy: -72.839
flat angles P-C4'-P energy: -47.856
tors. eta vs tors. theta energy: -91.672
Dist. restrs. and SS energy: 12.632 (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: 2
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -992.008670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.008670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.293713 (E_RNA)
where:
Base-Base interactions energy: -713.422
where: short stacking energy: -264.376
Base-Backbone interact. energy: 2.805
local terms energy: -287.676367
where:
bonds (distance) C4'-P energy: -54.716
bonds (distance) P-C4' energy: -69.902
flat angles C4'-P-C4' energy: -63.158
flat angles P-C4'-P energy: -37.186
tors. eta vs tors. theta energy: -62.715
Dist. restrs. and SS energy: 6.285 (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: 3
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -894.998004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.998004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.228296 (E_RNA)
where:
Base-Base interactions energy: -661.523
where: short stacking energy: -248.815
Base-Backbone interact. energy: 4.021
local terms energy: -268.726031
where:
bonds (distance) C4'-P energy: -53.243
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -55.677
flat angles P-C4'-P energy: -36.976
tors. eta vs tors. theta energy: -59.884
Dist. restrs. and SS energy: 31.230 (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: 5
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1422.098694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.098694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.279531 (E_RNA)
where:
Base-Base interactions energy: -1006.318
where: short stacking energy: -429.465
Base-Backbone interact. energy: -1.597
local terms energy: -416.364181
where:
bonds (distance) C4'-P energy: -78.050
bonds (distance) P-C4' energy: -70.937
flat angles C4'-P-C4' energy: -85.076
flat angles P-C4'-P energy: -59.529
tors. eta vs tors. theta energy: -122.772
Dist. restrs. and SS energy: 2.181 (S_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: 258
Temperature: 0.950000
Total energy: -1332.533946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.533946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.628585 (E_RNA)
where:
Base-Base interactions energy: -974.179
where: short stacking energy: -391.948
Base-Backbone interact. energy: -2.396
local terms energy: -362.053279
where:
bonds (distance) C4'-P energy: -61.478
bonds (distance) P-C4' energy: -66.301
flat angles C4'-P-C4' energy: -78.453
flat angles P-C4'-P energy: -50.841
tors. eta vs tors. theta energy: -104.980
Dist. restrs. and SS energy: 6.095 (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: 8
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1313.628936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.628936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.349680 (E_RNA)
where:
Base-Base interactions energy: -932.746
where: short stacking energy: -397.755
Base-Backbone interact. energy: -0.320
local terms energy: -384.283465
where:
bonds (distance) C4'-P energy: -71.331
bonds (distance) P-C4' energy: -57.756
flat angles C4'-P-C4' energy: -89.028
flat angles P-C4'-P energy: -53.579
tors. eta vs tors. theta energy: -112.589
Dist. restrs. and SS energy: 3.721 (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: 1
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1244.234692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.234692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.540065 (E_RNA)
where:
Base-Base interactions energy: -889.127
where: short stacking energy: -356.810
Base-Backbone interact. energy: 0.015
local terms energy: -358.428330
where:
bonds (distance) C4'-P energy: -71.894
bonds (distance) P-C4' energy: -68.719
flat angles C4'-P-C4' energy: -81.124
flat angles P-C4'-P energy: -41.083
tors. eta vs tors. theta energy: -95.608
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: 5, replica: 9
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1248.823906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.823906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.553929 (E_RNA)
where:
Base-Base interactions energy: -886.444
where: short stacking energy: -339.953
Base-Backbone interact. energy: -1.862
local terms energy: -365.248523
where:
bonds (distance) C4'-P energy: -64.368
bonds (distance) P-C4' energy: -71.259
flat angles C4'-P-C4' energy: -79.464
flat angles P-C4'-P energy: -48.253
tors. eta vs tors. theta energy: -101.905
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: 6, replica: 4
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1194.957725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.957725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.939315 (E_RNA)
where:
Base-Base interactions energy: -864.717
where: short stacking energy: -347.299
Base-Backbone interact. energy: 4.391
local terms energy: -337.613170
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -72.599
flat angles C4'-P-C4' energy: -75.730
flat angles P-C4'-P energy: -36.696
tors. eta vs tors. theta energy: -92.189
Dist. restrs. and SS energy: 2.982 (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: 258
Temperature: 1.200000
Total energy: -1130.199088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.199088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.764226 (E_RNA)
where:
Base-Base interactions energy: -821.198
where: short stacking energy: -312.042
Base-Backbone interact. energy: -0.611
local terms energy: -314.955507
where:
bonds (distance) C4'-P energy: -60.729
bonds (distance) P-C4' energy: -45.441
flat angles C4'-P-C4' energy: -80.400
flat angles P-C4'-P energy: -46.176
tors. eta vs tors. theta energy: -82.208
Dist. restrs. and SS energy: 6.565 (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: 6
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -1084.364919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.364919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.684850 (E_RNA)
where:
Base-Base interactions energy: -809.804
where: short stacking energy: -306.153
Base-Backbone interact. energy: 1.623
local terms energy: -294.503562
where:
bonds (distance) C4'-P energy: -49.151
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -69.508
flat angles P-C4'-P energy: -41.648
tors. eta vs tors. theta energy: -76.411
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: 9, replica: 2
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -998.777322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.777322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.070546 (E_RNA)
where:
Base-Base interactions energy: -714.964
where: short stacking energy: -269.990
Base-Backbone interact. energy: -2.303
local terms energy: -291.803164
where:
bonds (distance) C4'-P energy: -53.342
bonds (distance) P-C4' energy: -60.341
flat angles C4'-P-C4' energy: -77.595
flat angles P-C4'-P energy: -33.655
tors. eta vs tors. theta energy: -66.871
Dist. restrs. and SS energy: 10.293 (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: 3
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -855.698772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.698772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.143209 (E_RNA)
where:
Base-Base interactions energy: -634.470
where: short stacking energy: -245.124
Base-Backbone interact. energy: 1.848
local terms energy: -247.521313
where:
bonds (distance) C4'-P energy: -53.184
bonds (distance) P-C4' energy: -53.567
flat angles C4'-P-C4' energy: -48.495
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -56.617
Dist. restrs. and SS energy: 24.444 (S_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: -1423.872477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.872477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.588005 (E_RNA)
where:
Base-Base interactions energy: -1018.587
where: short stacking energy: -406.193
Base-Backbone interact. energy: -0.824
local terms energy: -406.177073
where:
bonds (distance) C4'-P energy: -73.889
bonds (distance) P-C4' energy: -81.102
flat angles C4'-P-C4' energy: -88.250
flat angles P-C4'-P energy: -49.792
tors. eta vs tors. theta energy: -113.144
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: 8
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1340.607142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.795451 (E_RNA)
where:
Base-Base interactions energy: -947.048
where: short stacking energy: -405.338
Base-Backbone interact. energy: -0.048
local terms energy: -395.699590
where:
bonds (distance) C4'-P energy: -70.720
bonds (distance) P-C4' energy: -71.155
flat angles C4'-P-C4' energy: -89.068
flat angles P-C4'-P energy: -48.567
tors. eta vs tors. theta energy: -116.190
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: 259
Temperature: 1.000000
Total energy: -1316.686578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.686578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.242340 (E_RNA)
where:
Base-Base interactions energy: -944.712
where: short stacking energy: -378.069
Base-Backbone interact. energy: 1.230
local terms energy: -376.759631
where:
bonds (distance) C4'-P energy: -64.362
bonds (distance) P-C4' energy: -71.476
flat angles C4'-P-C4' energy: -79.553
flat angles P-C4'-P energy: -58.705
tors. eta vs tors. theta energy: -102.663
Dist. restrs. and SS energy: 3.556 (S_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: 259
Temperature: 1.050000
Total energy: -1271.317755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.317755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.991381 (E_RNA)
where:
Base-Base interactions energy: -929.881
where: short stacking energy: -357.384
Base-Backbone interact. energy: -1.759
local terms energy: -347.351150
where:
bonds (distance) C4'-P energy: -58.242
bonds (distance) P-C4' energy: -64.117
flat angles C4'-P-C4' energy: -82.574
flat angles P-C4'-P energy: -46.570
tors. eta vs tors. theta energy: -95.848
Dist. restrs. and SS energy: 7.674 (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: 1
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1210.411988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.411988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.934629 (E_RNA)
where:
Base-Base interactions energy: -860.508
where: short stacking energy: -332.484
Base-Backbone interact. energy: -1.811
local terms energy: -350.615956
where:
bonds (distance) C4'-P energy: -73.271
bonds (distance) P-C4' energy: -66.842
flat angles C4'-P-C4' energy: -72.555
flat angles P-C4'-P energy: -53.523
tors. eta vs tors. theta energy: -84.425
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: 4
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1190.258875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.258875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.696665 (E_RNA)
where:
Base-Base interactions energy: -859.999
where: short stacking energy: -328.014
Base-Backbone interact. energy: -1.966
local terms energy: -336.731513
where:
bonds (distance) C4'-P energy: -67.073
bonds (distance) P-C4' energy: -59.123
flat angles C4'-P-C4' energy: -83.119
flat angles P-C4'-P energy: -42.238
tors. eta vs tors. theta energy: -85.179
Dist. restrs. and SS energy: 8.438 (S_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: -1102.770158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.770158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.024530 (E_RNA)
where:
Base-Base interactions energy: -797.806
where: short stacking energy: -322.245
Base-Backbone interact. energy: 4.364
local terms energy: -315.582857
where:
bonds (distance) C4'-P energy: -49.972
bonds (distance) P-C4' energy: -66.506
flat angles C4'-P-C4' energy: -58.963
flat angles P-C4'-P energy: -49.101
tors. eta vs tors. theta energy: -91.040
Dist. restrs. and SS energy: 6.254 (S_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: 259
Temperature: 1.250000
Total energy: -1116.965958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.965958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.725907 (E_RNA)
where:
Base-Base interactions energy: -814.773
where: short stacking energy: -302.835
Base-Backbone interact. energy: -1.295
local terms energy: -310.657640
where:
bonds (distance) C4'-P energy: -62.714
bonds (distance) P-C4' energy: -52.113
flat angles C4'-P-C4' energy: -73.198
flat angles P-C4'-P energy: -43.287
tors. eta vs tors. theta energy: -79.346
Dist. restrs. and SS energy: 9.760 (S_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: 259
Temperature: 1.300000
Total energy: -998.170275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.170275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.479152 (E_RNA)
where:
Base-Base interactions energy: -712.828
where: short stacking energy: -283.478
Base-Backbone interact. energy: -1.622
local terms energy: -299.028351
where:
bonds (distance) C4'-P energy: -47.461
bonds (distance) P-C4' energy: -60.686
flat angles C4'-P-C4' energy: -79.481
flat angles P-C4'-P energy: -42.247
tors. eta vs tors. theta energy: -69.153
Dist. restrs. and SS energy: 15.309 (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: 259
Temperature: 1.350000
Total energy: -849.018513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.018513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.054831 (E_RNA)
where:
Base-Base interactions energy: -604.176
where: short stacking energy: -247.660
Base-Backbone interact. energy: -0.549
local terms energy: -270.329731
where:
bonds (distance) C4'-P energy: -57.788
bonds (distance) P-C4' energy: -59.489
flat angles C4'-P-C4' energy: -57.553
flat angles P-C4'-P energy: -42.226
tors. eta vs tors. theta energy: -53.275
Dist. restrs. and SS energy: 26.036 (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: 5
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1398.647104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.647104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.538012 (E_RNA)
where:
Base-Base interactions energy: -1015.709
where: short stacking energy: -417.273
Base-Backbone interact. energy: -0.375
local terms energy: -384.454092
where:
bonds (distance) C4'-P energy: -68.224
bonds (distance) P-C4' energy: -69.674
flat angles C4'-P-C4' energy: -75.865
flat angles P-C4'-P energy: -53.071
tors. eta vs tors. theta energy: -117.620
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: 2, replica: 8
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1345.542981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.757306 (E_RNA)
where:
Base-Base interactions energy: -956.068
where: short stacking energy: -396.055
Base-Backbone interact. energy: -0.887
local terms energy: -391.802751
where:
bonds (distance) C4'-P energy: -68.110
bonds (distance) P-C4' energy: -64.426
flat angles C4'-P-C4' energy: -81.455
flat angles P-C4'-P energy: -60.978
tors. eta vs tors. theta energy: -116.834
Dist. restrs. and SS energy: 3.214 (S_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: 260
Temperature: 1.000000
Total energy: -1321.275773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.275773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.831705 (E_RNA)
where:
Base-Base interactions energy: -960.438
where: short stacking energy: -381.857
Base-Backbone interact. energy: -3.851
local terms energy: -361.542527
where:
bonds (distance) C4'-P energy: -65.852
bonds (distance) P-C4' energy: -68.087
flat angles C4'-P-C4' energy: -81.597
flat angles P-C4'-P energy: -50.019
tors. eta vs tors. theta energy: -95.988
Dist. restrs. and SS energy: 4.556 (S_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: 260
Temperature: 1.050000
Total energy: -1272.606239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.606239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.932944 (E_RNA)
where:
Base-Base interactions energy: -918.830
where: short stacking energy: -356.150
Base-Backbone interact. energy: 1.950
local terms energy: -360.052654
where:
bonds (distance) C4'-P energy: -81.782
bonds (distance) P-C4' energy: -60.845
flat angles C4'-P-C4' energy: -65.654
flat angles P-C4'-P energy: -52.356
tors. eta vs tors. theta energy: -99.416
Dist. restrs. and SS energy: 4.327 (S_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: 260
Temperature: 1.100000
Total energy: -1244.558818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.558818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.598741 (E_RNA)
where:
Base-Base interactions energy: -892.239
where: short stacking energy: -346.093
Base-Backbone interact. energy: -1.713
local terms energy: -355.647243
where:
bonds (distance) C4'-P energy: -54.950
bonds (distance) P-C4' energy: -69.439
flat angles C4'-P-C4' energy: -79.848
flat angles P-C4'-P energy: -52.011
tors. eta vs tors. theta energy: -99.399
Dist. restrs. and SS energy: 5.040 (S_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: 260
Temperature: 1.150000
Total energy: -1203.423736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.423736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.572751 (E_RNA)
where:
Base-Base interactions energy: -860.815
where: short stacking energy: -369.918
Base-Backbone interact. energy: -4.047
local terms energy: -347.711258
where:
bonds (distance) C4'-P energy: -57.294
bonds (distance) P-C4' energy: -71.366
flat angles C4'-P-C4' energy: -73.010
flat angles P-C4'-P energy: -47.805
tors. eta vs tors. theta energy: -98.237
Dist. restrs. and SS energy: 9.149 (S_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: 260
Temperature: 1.200000
Total energy: -1156.456031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.456031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.932469 (E_RNA)
where:
Base-Base interactions energy: -862.562
where: short stacking energy: -324.908
Base-Backbone interact. energy: 5.362
local terms energy: -305.732939
where:
bonds (distance) C4'-P energy: -51.247
bonds (distance) P-C4' energy: -60.227
flat angles C4'-P-C4' energy: -61.103
flat angles P-C4'-P energy: -49.589
tors. eta vs tors. theta energy: -83.566
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: 8, replica: 10
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1055.042242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.042242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.048395 (E_RNA)
where:
Base-Base interactions energy: -779.694
where: short stacking energy: -299.377
Base-Backbone interact. energy: 2.304
local terms energy: -285.658325
where:
bonds (distance) C4'-P energy: -47.821
bonds (distance) P-C4' energy: -46.969
flat angles C4'-P-C4' energy: -72.515
flat angles P-C4'-P energy: -47.035
tors. eta vs tors. theta energy: -71.319
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: 9, replica: 2
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -991.736342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.736342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.593280 (E_RNA)
where:
Base-Base interactions energy: -734.245
where: short stacking energy: -273.276
Base-Backbone interact. energy: 0.435
local terms energy: -263.783096
where:
bonds (distance) C4'-P energy: -34.945
bonds (distance) P-C4' energy: -53.766
flat angles C4'-P-C4' energy: -62.868
flat angles P-C4'-P energy: -42.893
tors. eta vs tors. theta energy: -69.311
Dist. restrs. and SS energy: 5.857 (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: 260
Temperature: 1.350000
Total energy: -870.741025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.741025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.549064 (E_RNA)
where:
Base-Base interactions energy: -627.078
where: short stacking energy: -233.905
Base-Backbone interact. energy: -2.118
local terms energy: -271.353320
where:
bonds (distance) C4'-P energy: -64.831
bonds (distance) P-C4' energy: -48.601
flat angles C4'-P-C4' energy: -64.647
flat angles P-C4'-P energy: -38.143
tors. eta vs tors. theta energy: -55.130
Dist. restrs. and SS energy: 29.808 (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: 261
Temperature: 0.900000
Total energy: -1397.008457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.008457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.992494 (E_RNA)
where:
Base-Base interactions energy: -995.020
where: short stacking energy: -419.105
Base-Backbone interact. energy: 1.032
local terms energy: -406.004398
where:
bonds (distance) C4'-P energy: -71.331
bonds (distance) P-C4' energy: -71.332
flat angles C4'-P-C4' energy: -84.851
flat angles P-C4'-P energy: -58.442
tors. eta vs tors. theta energy: -120.048
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: 2, replica: 7
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1340.081725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.081725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.531824 (E_RNA)
where:
Base-Base interactions energy: -970.872
where: short stacking energy: -380.235
Base-Backbone interact. energy: -2.339
local terms energy: -370.321175
where:
bonds (distance) C4'-P energy: -69.474
bonds (distance) P-C4' energy: -63.578
flat angles C4'-P-C4' energy: -74.979
flat angles P-C4'-P energy: -59.512
tors. eta vs tors. theta energy: -102.777
Dist. restrs. and SS energy: 3.450 (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: 8
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1332.766866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.766866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.871773 (E_RNA)
where:
Base-Base interactions energy: -955.746
where: short stacking energy: -411.736
Base-Backbone interact. energy: 0.548
local terms energy: -380.673832
where:
bonds (distance) C4'-P energy: -61.121
bonds (distance) P-C4' energy: -71.338
flat angles C4'-P-C4' energy: -77.000
flat angles P-C4'-P energy: -55.549
tors. eta vs tors. theta energy: -115.665
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: 4, replica: 9
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1278.209240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.209240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.786768 (E_RNA)
where:
Base-Base interactions energy: -919.589
where: short stacking energy: -350.854
Base-Backbone interact. energy: 1.401
local terms energy: -364.598832
where:
bonds (distance) C4'-P energy: -70.505
bonds (distance) P-C4' energy: -70.043
flat angles C4'-P-C4' energy: -77.968
flat angles P-C4'-P energy: -45.977
tors. eta vs tors. theta energy: -100.105
Dist. restrs. and SS energy: 4.578 (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: 4
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1228.640699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.640699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.498967 (E_RNA)
where:
Base-Base interactions energy: -889.775
where: short stacking energy: -349.065
Base-Backbone interact. energy: -1.375
local terms energy: -343.349222
where:
bonds (distance) C4'-P energy: -56.258
bonds (distance) P-C4' energy: -57.296
flat angles C4'-P-C4' energy: -77.218
flat angles P-C4'-P energy: -57.737
tors. eta vs tors. theta energy: -94.840
Dist. restrs. and SS energy: 5.858 (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: 6
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1176.441733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.441733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.108843 (E_RNA)
where:
Base-Base interactions energy: -850.629
where: short stacking energy: -346.790
Base-Backbone interact. energy: 9.049
local terms energy: -346.528565
where:
bonds (distance) C4'-P energy: -60.938
bonds (distance) P-C4' energy: -71.414
flat angles C4'-P-C4' energy: -66.690
flat angles P-C4'-P energy: -59.358
tors. eta vs tors. theta energy: -88.129
Dist. restrs. and SS energy: 11.667 (S_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: 261
Temperature: 1.200000
Total energy: -1154.391127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.391127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.914522 (E_RNA)
where:
Base-Base interactions energy: -828.210
where: short stacking energy: -338.341
Base-Backbone interact. energy: -0.586
local terms energy: -329.118420
where:
bonds (distance) C4'-P energy: -67.397
bonds (distance) P-C4' energy: -45.770
flat angles C4'-P-C4' energy: -72.818
flat angles P-C4'-P energy: -47.642
tors. eta vs tors. theta energy: -95.491
Dist. restrs. and SS energy: 3.523 (S_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: 261
Temperature: 1.250000
Total energy: -1057.204610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.204610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.394294 (E_RNA)
where:
Base-Base interactions energy: -743.728
where: short stacking energy: -281.558
Base-Backbone interact. energy: -2.458
local terms energy: -327.207959
where:
bonds (distance) C4'-P energy: -63.879
bonds (distance) P-C4' energy: -70.541
flat angles C4'-P-C4' energy: -77.045
flat angles P-C4'-P energy: -43.535
tors. eta vs tors. theta energy: -72.208
Dist. restrs. and SS energy: 16.190 (S_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: 261
Temperature: 1.300000
Total energy: -978.015000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.015000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.329159 (E_RNA)
where:
Base-Base interactions energy: -715.852
where: short stacking energy: -252.683
Base-Backbone interact. energy: 0.903
local terms energy: -275.379675
where:
bonds (distance) C4'-P energy: -49.424
bonds (distance) P-C4' energy: -52.310
flat angles C4'-P-C4' energy: -71.282
flat angles P-C4'-P energy: -37.743
tors. eta vs tors. theta energy: -64.620
Dist. restrs. and SS energy: 12.314 (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: 3
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -837.748033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.748033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.164588 (E_RNA)
where:
Base-Base interactions energy: -601.869
where: short stacking energy: -226.444
Base-Backbone interact. energy: 0.192
local terms energy: -257.487625
where:
bonds (distance) C4'-P energy: -46.144
bonds (distance) P-C4' energy: -56.307
flat angles C4'-P-C4' energy: -52.482
flat angles P-C4'-P energy: -46.865
tors. eta vs tors. theta energy: -55.688
Dist. restrs. and SS energy: 21.417 (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: 5
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1401.153772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.068551 (E_RNA)
where:
Base-Base interactions energy: -1002.231
where: short stacking energy: -428.413
Base-Backbone interact. energy: 3.176
local terms energy: -405.013028
where:
bonds (distance) C4'-P energy: -63.651
bonds (distance) P-C4' energy: -75.168
flat angles C4'-P-C4' energy: -87.371
flat angles P-C4'-P energy: -53.630
tors. eta vs tors. theta energy: -125.192
Dist. restrs. and SS energy: 2.915 (S_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: 262
Temperature: 0.950000
Total energy: -1326.019062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.019062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.588478 (E_RNA)
where:
Base-Base interactions energy: -956.748
where: short stacking energy: -357.773
Base-Backbone interact. energy: -2.012
local terms energy: -370.828762
where:
bonds (distance) C4'-P energy: -67.145
bonds (distance) P-C4' energy: -72.505
flat angles C4'-P-C4' energy: -78.372
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -102.945
Dist. restrs. and SS energy: 3.569 (S_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: 262
Temperature: 1.000000
Total energy: -1333.101022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.101022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.425326 (E_RNA)
where:
Base-Base interactions energy: -950.278
where: short stacking energy: -397.743
Base-Backbone interact. energy: -0.130
local terms energy: -386.018007
where:
bonds (distance) C4'-P energy: -61.255
bonds (distance) P-C4' energy: -74.332
flat angles C4'-P-C4' energy: -84.142
flat angles P-C4'-P energy: -50.719
tors. eta vs tors. theta energy: -115.571
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: 4, replica: 9
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1285.472157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.472157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.840739 (E_RNA)
where:
Base-Base interactions energy: -947.074
where: short stacking energy: -366.628
Base-Backbone interact. energy: -2.400
local terms energy: -339.366641
where:
bonds (distance) C4'-P energy: -52.423
bonds (distance) P-C4' energy: -62.107
flat angles C4'-P-C4' energy: -84.910
flat angles P-C4'-P energy: -40.874
tors. eta vs tors. theta energy: -99.053
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: 5, replica: 6
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1195.886699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.886699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.219455 (E_RNA)
where:
Base-Base interactions energy: -856.123
where: short stacking energy: -349.622
Base-Backbone interact. energy: -0.418
local terms energy: -348.678318
where:
bonds (distance) C4'-P energy: -53.303
bonds (distance) P-C4' energy: -74.485
flat angles C4'-P-C4' energy: -80.000
flat angles P-C4'-P energy: -44.386
tors. eta vs tors. theta energy: -96.505
Dist. restrs. and SS energy: 9.333 (S_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: 262
Temperature: 1.150000
Total energy: -1213.216508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.216508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.287959 (E_RNA)
where:
Base-Base interactions energy: -886.115
where: short stacking energy: -329.084
Base-Backbone interact. energy: -1.058
local terms energy: -329.114596
where:
bonds (distance) C4'-P energy: -61.870
bonds (distance) P-C4' energy: -54.241
flat angles C4'-P-C4' energy: -71.620
flat angles P-C4'-P energy: -50.198
tors. eta vs tors. theta energy: -91.187
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: 7, replica: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1146.274375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.274375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.615612 (E_RNA)
where:
Base-Base interactions energy: -820.647
where: short stacking energy: -328.778
Base-Backbone interact. energy: -1.362
local terms energy: -329.606441
where:
bonds (distance) C4'-P energy: -55.857
bonds (distance) P-C4' energy: -62.662
flat angles C4'-P-C4' energy: -73.673
flat angles P-C4'-P energy: -45.974
tors. eta vs tors. theta energy: -91.440
Dist. restrs. and SS energy: 5.341 (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: 10
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -1081.955886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.955886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.932210 (E_RNA)
where:
Base-Base interactions energy: -779.187
where: short stacking energy: -307.923
Base-Backbone interact. energy: -1.435
local terms energy: -313.309781
where:
bonds (distance) C4'-P energy: -65.536
bonds (distance) P-C4' energy: -59.050
flat angles C4'-P-C4' energy: -67.471
flat angles P-C4'-P energy: -31.065
tors. eta vs tors. theta energy: -90.189
Dist. restrs. and SS energy: 11.976 (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: 2
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -992.243511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.243511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.512289 (E_RNA)
where:
Base-Base interactions energy: -731.516
where: short stacking energy: -273.179
Base-Backbone interact. energy: 2.415
local terms energy: -271.411099
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -48.810
flat angles C4'-P-C4' energy: -63.639
flat angles P-C4'-P energy: -41.942
tors. eta vs tors. theta energy: -68.440
Dist. restrs. and SS energy: 8.269 (S_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: 262
Temperature: 1.350000
Total energy: -876.108846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.108846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.442591 (E_RNA)
where:
Base-Base interactions energy: -634.856
where: short stacking energy: -237.355
Base-Backbone interact. energy: 5.121
local terms energy: -265.708219
where:
bonds (distance) C4'-P energy: -72.377
bonds (distance) P-C4' energy: -53.099
flat angles C4'-P-C4' energy: -36.347
flat angles P-C4'-P energy: -38.257
tors. eta vs tors. theta energy: -65.628
Dist. restrs. and SS energy: 19.334 (S_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: -1406.170311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.170311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.078294 (E_RNA)
where:
Base-Base interactions energy: -1009.824
where: short stacking energy: -413.853
Base-Backbone interact. energy: -0.083
local terms energy: -398.170527
where:
bonds (distance) C4'-P energy: -62.505
bonds (distance) P-C4' energy: -78.690
flat angles C4'-P-C4' energy: -88.088
flat angles P-C4'-P energy: -52.617
tors. eta vs tors. theta energy: -116.270
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: 2, replica: 8
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1365.745770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.745770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.913878 (E_RNA)
where:
Base-Base interactions energy: -975.513
where: short stacking energy: -401.687
Base-Backbone interact. energy: -2.760
local terms energy: -389.640714
where:
bonds (distance) C4'-P energy: -73.979
bonds (distance) P-C4' energy: -65.441
flat angles C4'-P-C4' energy: -78.141
flat angles P-C4'-P energy: -57.286
tors. eta vs tors. theta energy: -114.793
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: 263
Temperature: 1.000000
Total energy: -1325.454201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.454201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.965148 (E_RNA)
where:
Base-Base interactions energy: -942.735
where: short stacking energy: -365.068
Base-Backbone interact. energy: 0.125
local terms energy: -387.355208
where:
bonds (distance) C4'-P energy: -76.199
bonds (distance) P-C4' energy: -74.843
flat angles C4'-P-C4' energy: -78.858
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -109.627
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: 9
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1275.641892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.641892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.470177 (E_RNA)
where:
Base-Base interactions energy: -927.766
where: short stacking energy: -344.601
Base-Backbone interact. energy: 1.425
local terms energy: -353.129549
where:
bonds (distance) C4'-P energy: -67.829
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -76.864
flat angles P-C4'-P energy: -46.705
tors. eta vs tors. theta energy: -95.802
Dist. restrs. and SS energy: 3.828 (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: 263
Temperature: 1.100000
Total energy: -1192.349457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.349457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.563467 (E_RNA)
where:
Base-Base interactions energy: -856.519
where: short stacking energy: -358.087
Base-Backbone interact. energy: 1.921
local terms energy: -347.965701
where:
bonds (distance) C4'-P energy: -66.324
bonds (distance) P-C4' energy: -63.287
flat angles C4'-P-C4' energy: -70.220
flat angles P-C4'-P energy: -44.989
tors. eta vs tors. theta energy: -103.146
Dist. restrs. and SS energy: 10.214 (S_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: 263
Temperature: 1.150000
Total energy: -1178.124610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.655128 (E_RNA)
where:
Base-Base interactions energy: -831.779
where: short stacking energy: -334.619
Base-Backbone interact. energy: -2.491
local terms energy: -351.385389
where:
bonds (distance) C4'-P energy: -70.077
bonds (distance) P-C4' energy: -64.848
flat angles C4'-P-C4' energy: -74.206
flat angles P-C4'-P energy: -50.400
tors. eta vs tors. theta energy: -91.854
Dist. restrs. and SS energy: 7.531 (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: 4
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -1157.460615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.460615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.081013 (E_RNA)
where:
Base-Base interactions energy: -844.607
where: short stacking energy: -330.297
Base-Backbone interact. energy: -1.237
local terms energy: -318.236690
where:
bonds (distance) C4'-P energy: -48.522
bonds (distance) P-C4' energy: -67.810
flat angles C4'-P-C4' energy: -73.888
flat angles P-C4'-P energy: -45.043
tors. eta vs tors. theta energy: -82.973
Dist. restrs. and SS energy: 6.620 (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: 10
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1110.490837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.490837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.585047 (E_RNA)
where:
Base-Base interactions energy: -814.795
where: short stacking energy: -319.738
Base-Backbone interact. energy: 0.006
local terms energy: -303.796457
where:
bonds (distance) C4'-P energy: -60.759
bonds (distance) P-C4' energy: -61.726
flat angles C4'-P-C4' energy: -57.551
flat angles P-C4'-P energy: -38.561
tors. eta vs tors. theta energy: -85.200
Dist. restrs. and SS energy: 8.094 (S_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: 263
Temperature: 1.300000
Total energy: -980.283543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.283543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.004940 (E_RNA)
where:
Base-Base interactions energy: -706.872
where: short stacking energy: -282.010
Base-Backbone interact. energy: -1.583
local terms energy: -288.549603
where:
bonds (distance) C4'-P energy: -53.622
bonds (distance) P-C4' energy: -66.697
flat angles C4'-P-C4' energy: -60.147
flat angles P-C4'-P energy: -34.866
tors. eta vs tors. theta energy: -73.217
Dist. restrs. and SS energy: 16.721 (S_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: 263
Temperature: 1.350000
Total energy: -915.308188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.322439 (E_RNA)
where:
Base-Base interactions energy: -655.779
where: short stacking energy: -241.568
Base-Backbone interact. energy: -2.006
local terms energy: -275.537784
where:
bonds (distance) C4'-P energy: -54.095
bonds (distance) P-C4' energy: -63.492
flat angles C4'-P-C4' energy: -53.435
flat angles P-C4'-P energy: -47.320
tors. eta vs tors. theta energy: -57.196
Dist. restrs. and SS energy: 18.014 (S_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: 264
Temperature: 0.900000
Total energy: -1401.524032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.524032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.984775 (E_RNA)
where:
Base-Base interactions energy: -1001.958
where: short stacking energy: -398.935
Base-Backbone interact. energy: -0.692
local terms energy: -401.334989
where:
bonds (distance) C4'-P energy: -75.277
bonds (distance) P-C4' energy: -71.448
flat angles C4'-P-C4' energy: -83.465
flat angles P-C4'-P energy: -61.681
tors. eta vs tors. theta energy: -109.464
Dist. restrs. and SS energy: 2.461 (S_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: 264
Temperature: 0.950000
Total energy: -1355.878364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.878364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.974480 (E_RNA)
where:
Base-Base interactions energy: -958.124
where: short stacking energy: -410.065
Base-Backbone interact. energy: 1.967
local terms energy: -402.817648
where:
bonds (distance) C4'-P energy: -70.743
bonds (distance) P-C4' energy: -78.578
flat angles C4'-P-C4' energy: -80.462
flat angles P-C4'-P energy: -57.907
tors. eta vs tors. theta energy: -115.128
Dist. restrs. and SS energy: 3.096 (S_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: 264
Temperature: 1.000000
Total energy: -1330.572671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.572671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.291341 (E_RNA)
where:
Base-Base interactions energy: -951.870
where: short stacking energy: -380.133
Base-Backbone interact. energy: -2.121
local terms energy: -380.300000
where:
bonds (distance) C4'-P energy: -65.832
bonds (distance) P-C4' energy: -71.382
flat angles C4'-P-C4' energy: -78.675
flat angles P-C4'-P energy: -54.614
tors. eta vs tors. theta energy: -109.797
Dist. restrs. and SS energy: 3.719 (S_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: 264
Temperature: 1.050000
Total energy: -1282.341717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.341717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.841565 (E_RNA)
where:
Base-Base interactions energy: -915.324
where: short stacking energy: -371.953
Base-Backbone interact. energy: -0.749
local terms energy: -370.768350
where:
bonds (distance) C4'-P energy: -54.605
bonds (distance) P-C4' energy: -68.729
flat angles C4'-P-C4' energy: -80.717
flat angles P-C4'-P energy: -61.036
tors. eta vs tors. theta energy: -105.681
Dist. restrs. and SS energy: 4.500 (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: 1
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1205.199360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.545661 (E_RNA)
where:
Base-Base interactions energy: -885.329
where: short stacking energy: -340.085
Base-Backbone interact. energy: -3.196
local terms energy: -320.021256
where:
bonds (distance) C4'-P energy: -59.396
bonds (distance) P-C4' energy: -62.881
flat angles C4'-P-C4' energy: -69.131
flat angles P-C4'-P energy: -33.389
tors. eta vs tors. theta energy: -95.224
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: 6
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1195.821012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.821012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.688317 (E_RNA)
where:
Base-Base interactions energy: -884.573
where: short stacking energy: -346.522
Base-Backbone interact. energy: 4.066
local terms energy: -322.181073
where:
bonds (distance) C4'-P energy: -62.252
bonds (distance) P-C4' energy: -62.830
flat angles C4'-P-C4' energy: -68.847
flat angles P-C4'-P energy: -45.979
tors. eta vs tors. theta energy: -82.273
Dist. restrs. and SS energy: 6.867 (S_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: -1146.652940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.652940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.844862 (E_RNA)
where:
Base-Base interactions energy: -851.978
where: short stacking energy: -318.444
Base-Backbone interact. energy: 0.617
local terms energy: -299.484035
where:
bonds (distance) C4'-P energy: -56.173
bonds (distance) P-C4' energy: -57.509
flat angles C4'-P-C4' energy: -74.799
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -95.075
Dist. restrs. and SS energy: 4.192 (S_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: 264
Temperature: 1.250000
Total energy: -1070.145884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.145884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.231854 (E_RNA)
where:
Base-Base interactions energy: -791.947
where: short stacking energy: -295.947
Base-Backbone interact. energy: -1.613
local terms energy: -286.671842
where:
bonds (distance) C4'-P energy: -62.304
bonds (distance) P-C4' energy: -40.039
flat angles C4'-P-C4' energy: -73.332
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -84.624
Dist. restrs. and SS energy: 10.086 (S_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: 264
Temperature: 1.300000
Total energy: -1026.688622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.688622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.805195 (E_RNA)
where:
Base-Base interactions energy: -731.055
where: short stacking energy: -296.729
Base-Backbone interact. energy: -2.413
local terms energy: -305.336892
where:
bonds (distance) C4'-P energy: -54.999
bonds (distance) P-C4' energy: -71.939
flat angles C4'-P-C4' energy: -70.919
flat angles P-C4'-P energy: -32.090
tors. eta vs tors. theta energy: -75.390
Dist. restrs. and SS energy: 12.117 (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: 3
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -921.866564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.866564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.899202 (E_RNA)
where:
Base-Base interactions energy: -639.062
where: short stacking energy: -254.465
Base-Backbone interact. energy: -1.397
local terms energy: -297.440983
where:
bonds (distance) C4'-P energy: -54.082
bonds (distance) P-C4' energy: -66.424
flat angles C4'-P-C4' energy: -62.926
flat angles P-C4'-P energy: -40.271
tors. eta vs tors. theta energy: -73.738
Dist. restrs. and SS energy: 16.033 (S_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: 265
Temperature: 0.900000
Total energy: -1407.604184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.604184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.717473 (E_RNA)
where:
Base-Base interactions energy: -1019.621
where: short stacking energy: -419.780
Base-Backbone interact. energy: -2.267
local terms energy: -387.829443
where:
bonds (distance) C4'-P energy: -67.634
bonds (distance) P-C4' energy: -63.427
flat angles C4'-P-C4' energy: -75.694
flat angles P-C4'-P energy: -63.095
tors. eta vs tors. theta energy: -117.979
Dist. restrs. and SS energy: 2.113 (S_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: -1356.628634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.628634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.052468 (E_RNA)
where:
Base-Base interactions energy: -954.954
where: short stacking energy: -396.755
Base-Backbone interact. energy: 2.141
local terms energy: -405.239585
where:
bonds (distance) C4'-P energy: -68.922
bonds (distance) P-C4' energy: -77.742
flat angles C4'-P-C4' energy: -86.615
flat angles P-C4'-P energy: -56.744
tors. eta vs tors. theta energy: -115.216
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: 7
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1311.153800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.153800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.130354 (E_RNA)
where:
Base-Base interactions energy: -943.901
where: short stacking energy: -366.850
Base-Backbone interact. energy: 0.050
local terms energy: -372.280079
where:
bonds (distance) C4'-P energy: -61.974
bonds (distance) P-C4' energy: -64.021
flat angles C4'-P-C4' energy: -80.438
flat angles P-C4'-P energy: -58.889
tors. eta vs tors. theta energy: -106.958
Dist. restrs. and SS energy: 4.977 (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: 9
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1270.892463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.892463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.695103 (E_RNA)
where:
Base-Base interactions energy: -907.448
where: short stacking energy: -358.175
Base-Backbone interact. energy: -1.062
local terms energy: -366.184947
where:
bonds (distance) C4'-P energy: -57.039
bonds (distance) P-C4' energy: -65.993
flat angles C4'-P-C4' energy: -82.467
flat angles P-C4'-P energy: -51.519
tors. eta vs tors. theta energy: -109.167
Dist. restrs. and SS energy: 3.803 (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: 1
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1245.290480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.290480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.878610 (E_RNA)
where:
Base-Base interactions energy: -911.680
where: short stacking energy: -356.486
Base-Backbone interact. energy: 0.121
local terms energy: -338.320461
where:
bonds (distance) C4'-P energy: -63.202
bonds (distance) P-C4' energy: -56.448
flat angles C4'-P-C4' energy: -73.241
flat angles P-C4'-P energy: -43.349
tors. eta vs tors. theta energy: -102.079
Dist. restrs. and SS energy: 4.588 (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: 4
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1206.345280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.345280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.284071 (E_RNA)
where:
Base-Base interactions energy: -867.275
where: short stacking energy: -317.742
Base-Backbone interact. energy: 1.155
local terms energy: -345.163956
where:
bonds (distance) C4'-P energy: -61.390
bonds (distance) P-C4' energy: -66.643
flat angles C4'-P-C4' energy: -67.615
flat angles P-C4'-P energy: -53.407
tors. eta vs tors. theta energy: -96.109
Dist. restrs. and SS energy: 4.939 (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: 6
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -1144.029052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.029052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.066211 (E_RNA)
where:
Base-Base interactions energy: -825.624
where: short stacking energy: -312.329
Base-Backbone interact. energy: -2.163
local terms energy: -323.279436
where:
bonds (distance) C4'-P energy: -66.849
bonds (distance) P-C4' energy: -67.941
flat angles C4'-P-C4' energy: -65.350
flat angles P-C4'-P energy: -49.786
tors. eta vs tors. theta energy: -73.354
Dist. restrs. and SS energy: 7.037 (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: 265
Temperature: 1.250000
Total energy: -1079.777164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.777164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.028045 (E_RNA)
where:
Base-Base interactions energy: -793.356
where: short stacking energy: -295.630
Base-Backbone interact. energy: -0.221
local terms energy: -296.450950
where:
bonds (distance) C4'-P energy: -59.996
bonds (distance) P-C4' energy: -54.952
flat angles C4'-P-C4' energy: -67.913
flat angles P-C4'-P energy: -36.477
tors. eta vs tors. theta energy: -77.113
Dist. restrs. and SS energy: 10.251 (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: 2
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -1026.792271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.792271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.521963 (E_RNA)
where:
Base-Base interactions energy: -742.590
where: short stacking energy: -293.173
Base-Backbone interact. energy: 3.545
local terms energy: -300.476758
where:
bonds (distance) C4'-P energy: -56.978
bonds (distance) P-C4' energy: -69.082
flat angles C4'-P-C4' energy: -65.005
flat angles P-C4'-P energy: -40.521
tors. eta vs tors. theta energy: -68.890
Dist. restrs. and SS energy: 12.730 (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: 265
Temperature: 1.350000
Total energy: -901.707972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.707972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.918355 (E_RNA)
where:
Base-Base interactions energy: -640.915
where: short stacking energy: -251.953
Base-Backbone interact. energy: 0.490
local terms energy: -288.493622
where:
bonds (distance) C4'-P energy: -62.737
bonds (distance) P-C4' energy: -52.767
flat angles C4'-P-C4' energy: -64.896
flat angles P-C4'-P energy: -44.601
tors. eta vs tors. theta energy: -63.493
Dist. restrs. and SS energy: 27.210 (S_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: 266
Temperature: 0.900000
Total energy: -1401.117919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.117919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.335165 (E_RNA)
where:
Base-Base interactions energy: -991.486
where: short stacking energy: -406.653
Base-Backbone interact. energy: 0.278
local terms energy: -411.127417
where:
bonds (distance) C4'-P energy: -74.422
bonds (distance) P-C4' energy: -75.776
flat angles C4'-P-C4' energy: -87.687
flat angles P-C4'-P energy: -59.984
tors. eta vs tors. theta energy: -113.259
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: 266
Temperature: 0.950000
Total energy: -1363.616740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.650165 (E_RNA)
where:
Base-Base interactions energy: -964.134
where: short stacking energy: -414.293
Base-Backbone interact. energy: -1.280
local terms energy: -400.235603
where:
bonds (distance) C4'-P energy: -71.533
bonds (distance) P-C4' energy: -74.696
flat angles C4'-P-C4' energy: -89.365
flat angles P-C4'-P energy: -48.063
tors. eta vs tors. theta energy: -116.578
Dist. restrs. and SS energy: 2.033 (S_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: 266
Temperature: 1.000000
Total energy: -1319.430455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.430455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.596597 (E_RNA)
where:
Base-Base interactions energy: -944.020
where: short stacking energy: -369.421
Base-Backbone interact. energy: 3.371
local terms energy: -382.947608
where:
bonds (distance) C4'-P energy: -63.825
bonds (distance) P-C4' energy: -72.807
flat angles C4'-P-C4' energy: -79.059
flat angles P-C4'-P energy: -57.675
tors. eta vs tors. theta energy: -109.581
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: 4, replica: 9
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1257.108609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.108609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.014852 (E_RNA)
where:
Base-Base interactions energy: -914.096
where: short stacking energy: -362.844
Base-Backbone interact. energy: 0.549
local terms energy: -346.467691
where:
bonds (distance) C4'-P energy: -62.537
bonds (distance) P-C4' energy: -59.675
flat angles C4'-P-C4' energy: -77.846
flat angles P-C4'-P energy: -42.576
tors. eta vs tors. theta energy: -103.833
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: 5, replica: 4
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1212.476753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.476753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.551124 (E_RNA)
where:
Base-Base interactions energy: -869.420
where: short stacking energy: -353.560
Base-Backbone interact. energy: -0.443
local terms energy: -348.687713
where:
bonds (distance) C4'-P energy: -54.629
bonds (distance) P-C4' energy: -72.160
flat angles C4'-P-C4' energy: -73.896
flat angles P-C4'-P energy: -52.966
tors. eta vs tors. theta energy: -95.037
Dist. restrs. and SS energy: 6.074 (S_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: 266
Temperature: 1.150000
Total energy: -1195.333508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.333508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.589747 (E_RNA)
where:
Base-Base interactions energy: -868.802
where: short stacking energy: -346.914
Base-Backbone interact. energy: -1.641
local terms energy: -331.145991
where:
bonds (distance) C4'-P energy: -59.162
bonds (distance) P-C4' energy: -60.821
flat angles C4'-P-C4' energy: -73.668
flat angles P-C4'-P energy: -46.733
tors. eta vs tors. theta energy: -90.761
Dist. restrs. and SS energy: 6.256 (S_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: 266
Temperature: 1.200000
Total energy: -1160.095566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.095566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.125462 (E_RNA)
where:
Base-Base interactions energy: -868.796
where: short stacking energy: -342.744
Base-Backbone interact. energy: 0.090
local terms energy: -302.419050
where:
bonds (distance) C4'-P energy: -44.800
bonds (distance) P-C4' energy: -49.211
flat angles C4'-P-C4' energy: -78.912
flat angles P-C4'-P energy: -42.963
tors. eta vs tors. theta energy: -86.533
Dist. restrs. and SS energy: 11.030 (S_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: 266
Temperature: 1.250000
Total energy: -1091.521563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.521563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.779742 (E_RNA)
where:
Base-Base interactions energy: -792.584
where: short stacking energy: -316.472
Base-Backbone interact. energy: -1.217
local terms energy: -306.979371
where:
bonds (distance) C4'-P energy: -40.446
bonds (distance) P-C4' energy: -64.426
flat angles C4'-P-C4' energy: -71.768
flat angles P-C4'-P energy: -49.958
tors. eta vs tors. theta energy: -80.381
Dist. restrs. and SS energy: 9.258 (S_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: 266
Temperature: 1.300000
Total energy: -1020.284952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.284952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.262808 (E_RNA)
where:
Base-Base interactions energy: -741.781
where: short stacking energy: -304.559
Base-Backbone interact. energy: 4.126
local terms energy: -296.607485
where:
bonds (distance) C4'-P energy: -49.035
bonds (distance) P-C4' energy: -49.846
flat angles C4'-P-C4' energy: -63.009
flat angles P-C4'-P energy: -47.350
tors. eta vs tors. theta energy: -87.368
Dist. restrs. and SS energy: 13.978 (S_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: -945.153862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.153862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.760782 (E_RNA)
where:
Base-Base interactions energy: -694.739
where: short stacking energy: -273.454
Base-Backbone interact. energy: -1.719
local terms energy: -266.302965
where:
bonds (distance) C4'-P energy: -45.327
bonds (distance) P-C4' energy: -53.722
flat angles C4'-P-C4' energy: -61.640
flat angles P-C4'-P energy: -36.396
tors. eta vs tors. theta energy: -69.218
Dist. restrs. and SS energy: 17.607 (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: 267
Temperature: 0.900000
Total energy: -1404.824589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.824589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.243033 (E_RNA)
where:
Base-Base interactions energy: -993.184
where: short stacking energy: -415.848
Base-Backbone interact. energy: -2.433
local terms energy: -410.625727
where:
bonds (distance) C4'-P energy: -77.977
bonds (distance) P-C4' energy: -77.491
flat angles C4'-P-C4' energy: -81.417
flat angles P-C4'-P energy: -61.760
tors. eta vs tors. theta energy: -111.981
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: 2, replica: 8
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1356.572282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.572282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.378508 (E_RNA)
where:
Base-Base interactions energy: -950.834
where: short stacking energy: -399.475
Base-Backbone interact. energy: -2.264
local terms energy: -406.279989
where:
bonds (distance) C4'-P energy: -78.614
bonds (distance) P-C4' energy: -76.039
flat angles C4'-P-C4' energy: -84.150
flat angles P-C4'-P energy: -52.567
tors. eta vs tors. theta energy: -114.910
Dist. restrs. and SS energy: 2.806 (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: 7
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1322.415162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.415162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.651880 (E_RNA)
where:
Base-Base interactions energy: -948.595
where: short stacking energy: -377.247
Base-Backbone interact. energy: -1.981
local terms energy: -376.076465
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -82.199
flat angles P-C4'-P energy: -63.218
tors. eta vs tors. theta energy: -108.329
Dist. restrs. and SS energy: 4.237 (S_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: 267
Temperature: 1.050000
Total energy: -1242.219089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.219089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.657349 (E_RNA)
where:
Base-Base interactions energy: -900.492
where: short stacking energy: -358.723
Base-Backbone interact. energy: -0.694
local terms energy: -345.471297
where:
bonds (distance) C4'-P energy: -59.798
bonds (distance) P-C4' energy: -55.987
flat angles C4'-P-C4' energy: -78.758
flat angles P-C4'-P energy: -53.471
tors. eta vs tors. theta energy: -97.457
Dist. restrs. and SS energy: 4.438 (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: 267
Temperature: 1.100000
Total energy: -1245.916656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.916656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.504808 (E_RNA)
where:
Base-Base interactions energy: -893.135
where: short stacking energy: -350.489
Base-Backbone interact. energy: -0.339
local terms energy: -357.030904
where:
bonds (distance) C4'-P energy: -63.166
bonds (distance) P-C4' energy: -60.819
flat angles C4'-P-C4' energy: -77.754
flat angles P-C4'-P energy: -57.446
tors. eta vs tors. theta energy: -97.845
Dist. restrs. and SS energy: 4.588 (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: 6
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1165.971766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.971766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.401791 (E_RNA)
where:
Base-Base interactions energy: -817.721
where: short stacking energy: -333.994
Base-Backbone interact. energy: -1.251
local terms energy: -355.430049
where:
bonds (distance) C4'-P energy: -68.865
bonds (distance) P-C4' energy: -75.928
flat angles C4'-P-C4' energy: -78.819
flat angles P-C4'-P energy: -47.189
tors. eta vs tors. theta energy: -84.629
Dist. restrs. and SS energy: 8.430 (S_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: 267
Temperature: 1.200000
Total energy: -1148.492191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.492191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.828398 (E_RNA)
where:
Base-Base interactions energy: -827.490
where: short stacking energy: -314.510
Base-Backbone interact. energy: 2.830
local terms energy: -327.168844
where:
bonds (distance) C4'-P energy: -54.373
bonds (distance) P-C4' energy: -54.801
flat angles C4'-P-C4' energy: -77.172
flat angles P-C4'-P energy: -50.711
tors. eta vs tors. theta energy: -90.112
Dist. restrs. and SS energy: 3.336 (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: 10
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -1107.315003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.315003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.721336 (E_RNA)
where:
Base-Base interactions energy: -813.416
where: short stacking energy: -310.123
Base-Backbone interact. energy: -0.488
local terms energy: -305.816972
where:
bonds (distance) C4'-P energy: -47.800
bonds (distance) P-C4' energy: -66.866
flat angles C4'-P-C4' energy: -74.692
flat angles P-C4'-P energy: -42.676
tors. eta vs tors. theta energy: -73.783
Dist. restrs. and SS energy: 12.406 (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: 2
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -1025.382117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.382117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.678914 (E_RNA)
where:
Base-Base interactions energy: -735.369
where: short stacking energy: -282.332
Base-Backbone interact. energy: 0.235
local terms energy: -297.544966
where:
bonds (distance) C4'-P energy: -53.374
bonds (distance) P-C4' energy: -66.968
flat angles C4'-P-C4' energy: -65.312
flat angles P-C4'-P energy: -31.937
tors. eta vs tors. theta energy: -79.954
Dist. restrs. and SS energy: 7.297 (S_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: -932.915955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.992219 (E_RNA)
where:
Base-Base interactions energy: -666.090
where: short stacking energy: -248.661
Base-Backbone interact. energy: -1.258
local terms energy: -277.644471
where:
bonds (distance) C4'-P energy: -51.775
bonds (distance) P-C4' energy: -69.820
flat angles C4'-P-C4' energy: -56.466
flat angles P-C4'-P energy: -39.244
tors. eta vs tors. theta energy: -60.340
Dist. restrs. and SS energy: 12.076 (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: 268
Temperature: 0.900000
Total energy: -1399.497123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.497123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.791557 (E_RNA)
where:
Base-Base interactions energy: -1004.367
where: short stacking energy: -410.803
Base-Backbone interact. energy: -0.044
local terms energy: -398.380040
where:
bonds (distance) C4'-P energy: -77.728
bonds (distance) P-C4' energy: -69.121
flat angles C4'-P-C4' energy: -86.065
flat angles P-C4'-P energy: -50.397
tors. eta vs tors. theta energy: -115.069
Dist. restrs. and SS energy: 3.294 (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: 8
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1358.763405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.763405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.765552 (E_RNA)
where:
Base-Base interactions energy: -965.483
where: short stacking energy: -407.971
Base-Backbone interact. energy: 0.959
local terms energy: -397.241607
where:
bonds (distance) C4'-P energy: -69.856
bonds (distance) P-C4' energy: -71.391
flat angles C4'-P-C4' energy: -82.500
flat angles P-C4'-P energy: -59.746
tors. eta vs tors. theta energy: -113.748
Dist. restrs. and SS energy: 3.002 (S_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: 268
Temperature: 1.000000
Total energy: -1321.171848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.171848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.591904 (E_RNA)
where:
Base-Base interactions energy: -945.769
where: short stacking energy: -384.658
Base-Backbone interact. energy: -0.993
local terms energy: -380.828983
where:
bonds (distance) C4'-P energy: -70.042
bonds (distance) P-C4' energy: -69.879
flat angles C4'-P-C4' energy: -86.590
flat angles P-C4'-P energy: -50.374
tors. eta vs tors. theta energy: -103.944
Dist. restrs. and SS energy: 6.420 (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: 4
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1239.899948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.899948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.060790 (E_RNA)
where:
Base-Base interactions energy: -896.644
where: short stacking energy: -363.020
Base-Backbone interact. energy: -2.247
local terms energy: -349.169272
where:
bonds (distance) C4'-P energy: -58.529
bonds (distance) P-C4' energy: -66.132
flat angles C4'-P-C4' energy: -83.712
flat angles P-C4'-P energy: -47.591
tors. eta vs tors. theta energy: -93.206
Dist. restrs. and SS energy: 8.161 (S_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: 268
Temperature: 1.100000
Total energy: -1240.508439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.508439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.996936 (E_RNA)
where:
Base-Base interactions energy: -893.084
where: short stacking energy: -348.111
Base-Backbone interact. energy: 4.545
local terms energy: -357.458705
where:
bonds (distance) C4'-P energy: -71.127
bonds (distance) P-C4' energy: -70.513
flat angles C4'-P-C4' energy: -69.254
flat angles P-C4'-P energy: -54.158
tors. eta vs tors. theta energy: -92.407
Dist. restrs. and SS energy: 5.488 (S_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: 268
Temperature: 1.150000
Total energy: -1172.383475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.383475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.755796 (E_RNA)
where:
Base-Base interactions energy: -847.045
where: short stacking energy: -322.414
Base-Backbone interact. energy: 0.130
local terms energy: -329.841112
where:
bonds (distance) C4'-P energy: -51.894
bonds (distance) P-C4' energy: -64.111
flat angles C4'-P-C4' energy: -74.127
flat angles P-C4'-P energy: -51.303
tors. eta vs tors. theta energy: -88.407
Dist. restrs. and SS energy: 4.372 (S_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: 268
Temperature: 1.200000
Total energy: -1166.386575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.386575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.635822 (E_RNA)
where:
Base-Base interactions energy: -840.597
where: short stacking energy: -324.415
Base-Backbone interact. energy: -2.459
local terms energy: -326.579529
where:
bonds (distance) C4'-P energy: -62.619
bonds (distance) P-C4' energy: -59.775
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -43.195
tors. eta vs tors. theta energy: -91.972
Dist. restrs. and SS energy: 3.249 (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: 10
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -1076.504682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.504682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.603843 (E_RNA)
where:
Base-Base interactions energy: -759.484
where: short stacking energy: -308.190
Base-Backbone interact. energy: 0.310
local terms energy: -330.429532
where:
bonds (distance) C4'-P energy: -52.960
bonds (distance) P-C4' energy: -69.229
flat angles C4'-P-C4' energy: -73.079
flat angles P-C4'-P energy: -50.691
tors. eta vs tors. theta energy: -84.470
Dist. restrs. and SS energy: 13.099 (S_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: 268
Temperature: 1.300000
Total energy: -1003.699449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.699449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.609562 (E_RNA)
where:
Base-Base interactions energy: -714.366
where: short stacking energy: -275.660
Base-Backbone interact. energy: -3.150
local terms energy: -297.093808
where:
bonds (distance) C4'-P energy: -66.445
bonds (distance) P-C4' energy: -56.165
flat angles C4'-P-C4' energy: -63.892
flat angles P-C4'-P energy: -43.751
tors. eta vs tors. theta energy: -66.841
Dist. restrs. and SS energy: 10.910 (S_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: -893.855192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.855192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.161931 (E_RNA)
where:
Base-Base interactions energy: -634.977
where: short stacking energy: -246.722
Base-Backbone interact. energy: -2.168
local terms energy: -281.017175
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -57.327
flat angles C4'-P-C4' energy: -70.839
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -65.842
Dist. restrs. and SS energy: 24.307 (S_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: 269
Temperature: 0.900000
Total energy: -1407.190252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.190252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.886306 (E_RNA)
where:
Base-Base interactions energy: -993.790
where: short stacking energy: -413.618
Base-Backbone interact. energy: -1.215
local terms energy: -414.880698
where:
bonds (distance) C4'-P energy: -68.208
bonds (distance) P-C4' energy: -77.602
flat angles C4'-P-C4' energy: -86.700
flat angles P-C4'-P energy: -66.376
tors. eta vs tors. theta energy: -115.995
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: 2, replica: 8
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1350.114663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.114663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.950411 (E_RNA)
where:
Base-Base interactions energy: -962.144
where: short stacking energy: -398.046
Base-Backbone interact. energy: 0.304
local terms energy: -391.109935
where:
bonds (distance) C4'-P energy: -74.289
bonds (distance) P-C4' energy: -66.756
flat angles C4'-P-C4' energy: -79.508
flat angles P-C4'-P energy: -65.302
tors. eta vs tors. theta energy: -105.255
Dist. restrs. and SS energy: 2.836 (S_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: 269
Temperature: 1.000000
Total energy: -1331.830590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.830590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.587731 (E_RNA)
where:
Base-Base interactions energy: -964.995
where: short stacking energy: -384.893
Base-Backbone interact. energy: -0.256
local terms energy: -372.336389
where:
bonds (distance) C4'-P energy: -56.951
bonds (distance) P-C4' energy: -72.957
flat angles C4'-P-C4' energy: -79.960
flat angles P-C4'-P energy: -54.558
tors. eta vs tors. theta energy: -107.910
Dist. restrs. and SS energy: 5.757 (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: 4
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1215.839996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.839996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.117788 (E_RNA)
where:
Base-Base interactions energy: -883.023
where: short stacking energy: -350.477
Base-Backbone interact. energy: -0.092
local terms energy: -338.002906
where:
bonds (distance) C4'-P energy: -44.757
bonds (distance) P-C4' energy: -75.931
flat angles C4'-P-C4' energy: -76.500
flat angles P-C4'-P energy: -48.855
tors. eta vs tors. theta energy: -91.959
Dist. restrs. and SS energy: 5.278 (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: 9
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1253.888683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.888683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.953693 (E_RNA)
where:
Base-Base interactions energy: -907.478
where: short stacking energy: -360.021
Base-Backbone interact. energy: 2.327
local terms energy: -352.803291
where:
bonds (distance) C4'-P energy: -57.252
bonds (distance) P-C4' energy: -70.288
flat angles C4'-P-C4' energy: -73.277
flat angles P-C4'-P energy: -47.890
tors. eta vs tors. theta energy: -104.096
Dist. restrs. and SS energy: 4.065 (S_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: 269
Temperature: 1.150000
Total energy: -1156.132908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.132908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.056758 (E_RNA)
where:
Base-Base interactions energy: -827.438
where: short stacking energy: -329.369
Base-Backbone interact. energy: -1.651
local terms energy: -330.967950
where:
bonds (distance) C4'-P energy: -75.381
bonds (distance) P-C4' energy: -56.748
flat angles C4'-P-C4' energy: -70.570
flat angles P-C4'-P energy: -40.180
tors. eta vs tors. theta energy: -88.089
Dist. restrs. and SS energy: 3.924 (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: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1162.955241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.955241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.127054 (E_RNA)
where:
Base-Base interactions energy: -861.305
where: short stacking energy: -354.959
Base-Backbone interact. energy: -0.279
local terms energy: -305.542569
where:
bonds (distance) C4'-P energy: -57.045
bonds (distance) P-C4' energy: -44.509
flat angles C4'-P-C4' energy: -73.404
flat angles P-C4'-P energy: -40.220
tors. eta vs tors. theta energy: -90.365
Dist. restrs. and SS energy: 4.172 (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: 2
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -1026.701434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.701434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.617458 (E_RNA)
where:
Base-Base interactions energy: -742.498
where: short stacking energy: -270.371
Base-Backbone interact. energy: 3.792
local terms energy: -296.911832
where:
bonds (distance) C4'-P energy: -48.713
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -68.648
flat angles P-C4'-P energy: -47.466
tors. eta vs tors. theta energy: -72.523
Dist. restrs. and SS energy: 8.916 (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: 10
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -1014.495911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.495911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.393149 (E_RNA)
where:
Base-Base interactions energy: -749.791
where: short stacking energy: -302.132
Base-Backbone interact. energy: -2.137
local terms energy: -270.464802
where:
bonds (distance) C4'-P energy: -52.170
bonds (distance) P-C4' energy: -53.799
flat angles C4'-P-C4' energy: -52.229
flat angles P-C4'-P energy: -29.332
tors. eta vs tors. theta energy: -82.934
Dist. restrs. and SS energy: 7.897 (S_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: -871.761680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.761680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.112084 (E_RNA)
where:
Base-Base interactions energy: -631.195
where: short stacking energy: -242.908
Base-Backbone interact. energy: -1.295
local terms energy: -257.621834
where:
bonds (distance) C4'-P energy: -54.450
bonds (distance) P-C4' energy: -63.870
flat angles C4'-P-C4' energy: -60.090
flat angles P-C4'-P energy: -29.769
tors. eta vs tors. theta energy: -49.443
Dist. restrs. and SS energy: 18.350 (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: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1399.244400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.244400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.954007 (E_RNA)
where:
Base-Base interactions energy: -1002.985
where: short stacking energy: -410.006
Base-Backbone interact. energy: 0.169
local terms energy: -399.138290
where:
bonds (distance) C4'-P energy: -79.202
bonds (distance) P-C4' energy: -66.285
flat angles C4'-P-C4' energy: -84.890
flat angles P-C4'-P energy: -57.053
tors. eta vs tors. theta energy: -111.709
Dist. restrs. and SS energy: 2.710 (S_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: 270
Temperature: 0.950000
Total energy: -1341.712240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.712240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.087821 (E_RNA)
where:
Base-Base interactions energy: -945.136
where: short stacking energy: -394.405
Base-Backbone interact. energy: 0.765
local terms energy: -398.717108
where:
bonds (distance) C4'-P energy: -72.142
bonds (distance) P-C4' energy: -71.984
flat angles C4'-P-C4' energy: -77.415
flat angles P-C4'-P energy: -61.291
tors. eta vs tors. theta energy: -115.885
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: 7
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1295.352199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.352199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.073139 (E_RNA)
where:
Base-Base interactions energy: -942.938
where: short stacking energy: -362.325
Base-Backbone interact. energy: -3.324
local terms energy: -354.811443
where:
bonds (distance) C4'-P energy: -65.856
bonds (distance) P-C4' energy: -65.996
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -55.800
tors. eta vs tors. theta energy: -90.826
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: 4, replica: 4
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1238.825560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.825560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.921476 (E_RNA)
where:
Base-Base interactions energy: -871.765
where: short stacking energy: -349.555
Base-Backbone interact. energy: -0.679
local terms energy: -373.477122
where:
bonds (distance) C4'-P energy: -70.475
bonds (distance) P-C4' energy: -58.130
flat angles C4'-P-C4' energy: -79.530
flat angles P-C4'-P energy: -63.793
tors. eta vs tors. theta energy: -101.549
Dist. restrs. and SS energy: 7.096 (S_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: 270
Temperature: 1.100000
Total energy: -1266.227516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.227516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.081216 (E_RNA)
where:
Base-Base interactions energy: -901.636
where: short stacking energy: -360.465
Base-Backbone interact. energy: -1.670
local terms energy: -367.775566
where:
bonds (distance) C4'-P energy: -63.474
bonds (distance) P-C4' energy: -63.178
flat angles C4'-P-C4' energy: -81.414
flat angles P-C4'-P energy: -48.412
tors. eta vs tors. theta energy: -111.298
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: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1186.488646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.488646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.558525 (E_RNA)
where:
Base-Base interactions energy: -839.220
where: short stacking energy: -321.295
Base-Backbone interact. energy: -1.802
local terms energy: -348.536431
where:
bonds (distance) C4'-P energy: -62.978
bonds (distance) P-C4' energy: -67.318
flat angles C4'-P-C4' energy: -71.350
flat angles P-C4'-P energy: -46.269
tors. eta vs tors. theta energy: -100.621
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: 7, replica: 6
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1142.681614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.681614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.055335 (E_RNA)
where:
Base-Base interactions energy: -829.753
where: short stacking energy: -330.554
Base-Backbone interact. energy: -1.332
local terms energy: -316.970713
where:
bonds (distance) C4'-P energy: -60.445
bonds (distance) P-C4' energy: -64.293
flat angles C4'-P-C4' energy: -72.571
flat angles P-C4'-P energy: -33.477
tors. eta vs tors. theta energy: -86.185
Dist. restrs. and SS energy: 5.374 (S_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: 270
Temperature: 1.250000
Total energy: -1006.000829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.000829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.591662 (E_RNA)
where:
Base-Base interactions energy: -753.718
where: short stacking energy: -278.627
Base-Backbone interact. energy: -0.910
local terms energy: -258.963720
where:
bonds (distance) C4'-P energy: -52.648
bonds (distance) P-C4' energy: -59.081
flat angles C4'-P-C4' energy: -51.467
flat angles P-C4'-P energy: -28.756
tors. eta vs tors. theta energy: -67.010
Dist. restrs. and SS energy: 7.591 (S_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: 270
Temperature: 1.300000
Total energy: -1011.313359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.313359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.579017 (E_RNA)
where:
Base-Base interactions energy: -740.238
where: short stacking energy: -265.639
Base-Backbone interact. energy: 0.562
local terms energy: -282.902363
where:
bonds (distance) C4'-P energy: -49.187
bonds (distance) P-C4' energy: -72.214
flat angles C4'-P-C4' energy: -53.415
flat angles P-C4'-P energy: -44.185
tors. eta vs tors. theta energy: -63.901
Dist. restrs. and SS energy: 11.266 (S_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: 270
Temperature: 1.350000
Total energy: -889.639427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.639427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.812289 (E_RNA)
where:
Base-Base interactions energy: -654.257
where: short stacking energy: -253.750
Base-Backbone interact. energy: 2.660
local terms energy: -255.214927
where:
bonds (distance) C4'-P energy: -54.648
bonds (distance) P-C4' energy: -55.133
flat angles C4'-P-C4' energy: -65.976
flat angles P-C4'-P energy: -15.037
tors. eta vs tors. theta energy: -64.421
Dist. restrs. and SS energy: 17.173 (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: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1379.769038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.769038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.642102 (E_RNA)
where:
Base-Base interactions energy: -981.415
where: short stacking energy: -398.981
Base-Backbone interact. energy: -1.480
local terms energy: -399.746877
where:
bonds (distance) C4'-P energy: -67.360
bonds (distance) P-C4' energy: -81.065
flat angles C4'-P-C4' energy: -84.445
flat angles P-C4'-P energy: -52.763
tors. eta vs tors. theta energy: -114.113
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: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1355.784633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.784633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.423380 (E_RNA)
where:
Base-Base interactions energy: -953.244
where: short stacking energy: -411.208
Base-Backbone interact. energy: -0.826
local terms energy: -403.353606
where:
bonds (distance) C4'-P energy: -64.990
bonds (distance) P-C4' energy: -78.675
flat angles C4'-P-C4' energy: -79.026
flat angles P-C4'-P energy: -63.068
tors. eta vs tors. theta energy: -117.596
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: 3, replica: 7
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1314.142579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.142579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.192533 (E_RNA)
where:
Base-Base interactions energy: -951.621
where: short stacking energy: -359.111
Base-Backbone interact. energy: -0.543
local terms energy: -365.027895
where:
bonds (distance) C4'-P energy: -70.062
bonds (distance) P-C4' energy: -58.753
flat angles C4'-P-C4' energy: -80.272
flat angles P-C4'-P energy: -55.638
tors. eta vs tors. theta energy: -100.303
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: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1261.549994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.549994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.467112 (E_RNA)
where:
Base-Base interactions energy: -915.112
where: short stacking energy: -377.650
Base-Backbone interact. energy: -2.230
local terms energy: -350.124633
where:
bonds (distance) C4'-P energy: -69.673
bonds (distance) P-C4' energy: -64.466
flat angles C4'-P-C4' energy: -63.098
flat angles P-C4'-P energy: -48.851
tors. eta vs tors. theta energy: -104.037
Dist. restrs. and SS energy: 5.917 (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: 9
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1212.071228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.071228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.785979 (E_RNA)
where:
Base-Base interactions energy: -874.511
where: short stacking energy: -344.029
Base-Backbone interact. energy: 2.357
local terms energy: -342.631500
where:
bonds (distance) C4'-P energy: -69.942
bonds (distance) P-C4' energy: -65.644
flat angles C4'-P-C4' energy: -71.549
flat angles P-C4'-P energy: -38.225
tors. eta vs tors. theta energy: -97.271
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: 6, replica: 1
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1213.670141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.670141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.945430 (E_RNA)
where:
Base-Base interactions energy: -868.884
where: short stacking energy: -336.501
Base-Backbone interact. energy: -0.686
local terms energy: -347.375801
where:
bonds (distance) C4'-P energy: -63.098
bonds (distance) P-C4' energy: -65.563
flat angles C4'-P-C4' energy: -73.041
flat angles P-C4'-P energy: -47.290
tors. eta vs tors. theta energy: -98.384
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: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1165.439079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.439079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.587948 (E_RNA)
where:
Base-Base interactions energy: -842.986
where: short stacking energy: -343.955
Base-Backbone interact. energy: -1.036
local terms energy: -327.566197
where:
bonds (distance) C4'-P energy: -61.934
bonds (distance) P-C4' energy: -54.913
flat angles C4'-P-C4' energy: -65.727
flat angles P-C4'-P energy: -41.750
tors. eta vs tors. theta energy: -103.242
Dist. restrs. and SS energy: 6.149 (S_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: 271
Temperature: 1.250000
Total energy: -1087.303627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.303627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.735248 (E_RNA)
where:
Base-Base interactions energy: -777.558
where: short stacking energy: -302.513
Base-Backbone interact. energy: 0.917
local terms energy: -321.094521
where:
bonds (distance) C4'-P energy: -66.085
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -67.102
flat angles P-C4'-P energy: -41.680
tors. eta vs tors. theta energy: -85.459
Dist. restrs. and SS energy: 10.432 (S_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: 271
Temperature: 1.300000
Total energy: -999.982963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.982963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.848650 (E_RNA)
where:
Base-Base interactions energy: -746.634
where: short stacking energy: -283.412
Base-Backbone interact. energy: 7.276
local terms energy: -267.490866
where:
bonds (distance) C4'-P energy: -59.337
bonds (distance) P-C4' energy: -54.799
flat angles C4'-P-C4' energy: -65.968
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -64.756
Dist. restrs. and SS energy: 6.866 (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: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -912.267856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.267856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.338775 (E_RNA)
where:
Base-Base interactions energy: -659.476
where: short stacking energy: -247.451
Base-Backbone interact. energy: -1.038
local terms energy: -268.824572
where:
bonds (distance) C4'-P energy: -55.670
bonds (distance) P-C4' energy: -56.586
flat angles C4'-P-C4' energy: -67.777
flat angles P-C4'-P energy: -35.849
tors. eta vs tors. theta energy: -52.943
Dist. restrs. and SS energy: 17.071 (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: 272
Temperature: 0.900000
Total energy: -1394.405302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.405302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.278085 (E_RNA)
where:
Base-Base interactions energy: -995.171
where: short stacking energy: -397.273
Base-Backbone interact. energy: -2.289
local terms energy: -397.817218
where:
bonds (distance) C4'-P energy: -73.715
bonds (distance) P-C4' energy: -64.632
flat angles C4'-P-C4' energy: -89.032
flat angles P-C4'-P energy: -55.543
tors. eta vs tors. theta energy: -114.896
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: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1352.995799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.995799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.984680 (E_RNA)
where:
Base-Base interactions energy: -960.924
where: short stacking energy: -407.381
Base-Backbone interact. energy: 1.058
local terms energy: -395.118769
where:
bonds (distance) C4'-P energy: -67.629
bonds (distance) P-C4' energy: -81.566
flat angles C4'-P-C4' energy: -78.069
flat angles P-C4'-P energy: -55.251
tors. eta vs tors. theta energy: -112.604
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: 3, replica: 7
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1301.871612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.871612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.868395 (E_RNA)
where:
Base-Base interactions energy: -941.927
where: short stacking energy: -355.039
Base-Backbone interact. energy: -1.516
local terms energy: -363.425740
where:
bonds (distance) C4'-P energy: -55.841
bonds (distance) P-C4' energy: -65.643
flat angles C4'-P-C4' energy: -80.404
flat angles P-C4'-P energy: -61.016
tors. eta vs tors. theta energy: -100.522
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: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1253.513601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.513601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.612786 (E_RNA)
where:
Base-Base interactions energy: -904.432
where: short stacking energy: -373.737
Base-Backbone interact. energy: -1.467
local terms energy: -351.714158
where:
bonds (distance) C4'-P energy: -74.541
bonds (distance) P-C4' energy: -62.703
flat angles C4'-P-C4' energy: -70.200
flat angles P-C4'-P energy: -48.312
tors. eta vs tors. theta energy: -95.958
Dist. restrs. and SS energy: 4.099 (S_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: 272
Temperature: 1.100000
Total energy: -1241.202225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.202225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.133491 (E_RNA)
where:
Base-Base interactions energy: -907.831
where: short stacking energy: -351.222
Base-Backbone interact. energy: -2.037
local terms energy: -338.265709
where:
bonds (distance) C4'-P energy: -59.888
bonds (distance) P-C4' energy: -66.739
flat angles C4'-P-C4' energy: -76.860
flat angles P-C4'-P energy: -43.500
tors. eta vs tors. theta energy: -91.278
Dist. restrs. and SS energy: 6.931 (S_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: 272
Temperature: 1.150000
Total energy: -1184.488350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.488350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.333997 (E_RNA)
where:
Base-Base interactions energy: -861.189
where: short stacking energy: -333.038
Base-Backbone interact. energy: -4.020
local terms energy: -321.124187
where:
bonds (distance) C4'-P energy: -63.139
bonds (distance) P-C4' energy: -65.218
flat angles C4'-P-C4' energy: -60.420
flat angles P-C4'-P energy: -33.320
tors. eta vs tors. theta energy: -99.027
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: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1149.646953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.646953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.722138 (E_RNA)
where:
Base-Base interactions energy: -841.720
where: short stacking energy: -355.907
Base-Backbone interact. energy: 1.599
local terms energy: -317.601112
where:
bonds (distance) C4'-P energy: -59.163
bonds (distance) P-C4' energy: -47.627
flat angles C4'-P-C4' energy: -83.109
flat angles P-C4'-P energy: -39.980
tors. eta vs tors. theta energy: -87.722
Dist. restrs. and SS energy: 8.075 (S_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: 272
Temperature: 1.250000
Total energy: -1070.855428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.855428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.960847 (E_RNA)
where:
Base-Base interactions energy: -779.818
where: short stacking energy: -299.387
Base-Backbone interact. energy: -1.315
local terms energy: -302.827504
where:
bonds (distance) C4'-P energy: -55.340
bonds (distance) P-C4' energy: -54.028
flat angles C4'-P-C4' energy: -63.166
flat angles P-C4'-P energy: -45.180
tors. eta vs tors. theta energy: -85.114
Dist. restrs. and SS energy: 13.105 (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: 2
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -1024.339756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.339756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.539684 (E_RNA)
where:
Base-Base interactions energy: -731.013
where: short stacking energy: -271.911
Base-Backbone interact. energy: 4.923
local terms energy: -312.449705
where:
bonds (distance) C4'-P energy: -68.647
bonds (distance) P-C4' energy: -68.424
flat angles C4'-P-C4' energy: -57.374
flat angles P-C4'-P energy: -49.624
tors. eta vs tors. theta energy: -68.381
Dist. restrs. and SS energy: 14.200 (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: 3
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -925.952413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.952413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.609724 (E_RNA)
where:
Base-Base interactions energy: -688.047
where: short stacking energy: -269.776
Base-Backbone interact. energy: 0.827
local terms energy: -258.389674
where:
bonds (distance) C4'-P energy: -48.142
bonds (distance) P-C4' energy: -44.635
flat angles C4'-P-C4' energy: -64.528
flat angles P-C4'-P energy: -37.861
tors. eta vs tors. theta energy: -63.224
Dist. restrs. and SS energy: 19.657 (S_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: 273
Temperature: 0.900000
Total energy: -1402.045079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.045079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.737610 (E_RNA)
where:
Base-Base interactions energy: -999.666
where: short stacking energy: -400.989
Base-Backbone interact. energy: -1.524
local terms energy: -404.547946
where:
bonds (distance) C4'-P energy: -76.188
bonds (distance) P-C4' energy: -75.075
flat angles C4'-P-C4' energy: -77.528
flat angles P-C4'-P energy: -60.465
tors. eta vs tors. theta energy: -115.292
Dist. restrs. and SS energy: 3.693 (S_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: 273
Temperature: 0.950000
Total energy: -1345.635860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.769787 (E_RNA)
where:
Base-Base interactions energy: -972.755
where: short stacking energy: -373.747
Base-Backbone interact. energy: 0.669
local terms energy: -378.683450
where:
bonds (distance) C4'-P energy: -68.217
bonds (distance) P-C4' energy: -73.440
flat angles C4'-P-C4' energy: -75.380
flat angles P-C4'-P energy: -52.627
tors. eta vs tors. theta energy: -109.020
Dist. restrs. and SS energy: 5.134 (S_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: 273
Temperature: 1.000000
Total energy: -1305.706903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.451047 (E_RNA)
where:
Base-Base interactions energy: -925.672
where: short stacking energy: -385.288
Base-Backbone interact. energy: -1.596
local terms energy: -381.182408
where:
bonds (distance) C4'-P energy: -56.927
bonds (distance) P-C4' energy: -76.478
flat angles C4'-P-C4' energy: -86.308
flat angles P-C4'-P energy: -49.345
tors. eta vs tors. theta energy: -112.124
Dist. restrs. and SS energy: 2.744 (S_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: 273
Temperature: 1.050000
Total energy: -1250.773536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.773536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.535193 (E_RNA)
where:
Base-Base interactions energy: -879.723
where: short stacking energy: -328.402
Base-Backbone interact. energy: -1.697
local terms energy: -373.115766
where:
bonds (distance) C4'-P energy: -78.424
bonds (distance) P-C4' energy: -76.105
flat angles C4'-P-C4' energy: -79.691
flat angles P-C4'-P energy: -47.778
tors. eta vs tors. theta energy: -91.117
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: 4
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1222.532317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.532317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.007718 (E_RNA)
where:
Base-Base interactions energy: -900.894
where: short stacking energy: -363.754
Base-Backbone interact. energy: -0.751
local terms energy: -329.362881
where:
bonds (distance) C4'-P energy: -55.938
bonds (distance) P-C4' energy: -70.556
flat angles C4'-P-C4' energy: -67.103
flat angles P-C4'-P energy: -33.398
tors. eta vs tors. theta energy: -102.368
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: 6, replica: 1
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1201.955748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.955748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.643779 (E_RNA)
where:
Base-Base interactions energy: -864.385
where: short stacking energy: -336.240
Base-Backbone interact. energy: -0.063
local terms energy: -342.195699
where:
bonds (distance) C4'-P energy: -66.321
bonds (distance) P-C4' energy: -51.915
flat angles C4'-P-C4' energy: -80.810
flat angles P-C4'-P energy: -45.765
tors. eta vs tors. theta energy: -97.386
Dist. restrs. and SS energy: 4.688 (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: 6
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1161.884434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.884434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.305663 (E_RNA)
where:
Base-Base interactions energy: -835.511
where: short stacking energy: -340.874
Base-Backbone interact. energy: -0.298
local terms energy: -334.496602
where:
bonds (distance) C4'-P energy: -56.169
bonds (distance) P-C4' energy: -68.276
flat angles C4'-P-C4' energy: -72.984
flat angles P-C4'-P energy: -48.358
tors. eta vs tors. theta energy: -88.710
Dist. restrs. and SS energy: 8.421 (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: 273
Temperature: 1.250000
Total energy: -1042.382807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.382807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.170108 (E_RNA)
where:
Base-Base interactions energy: -761.144
where: short stacking energy: -311.280
Base-Backbone interact. energy: 3.581
local terms energy: -296.606649
where:
bonds (distance) C4'-P energy: -65.378
bonds (distance) P-C4' energy: -52.454
flat angles C4'-P-C4' energy: -73.708
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -80.426
Dist. restrs. and SS energy: 11.787 (S_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: 273
Temperature: 1.300000
Total energy: -1035.358980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.358980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.602802 (E_RNA)
where:
Base-Base interactions energy: -744.307
where: short stacking energy: -286.755
Base-Backbone interact. energy: -1.410
local terms energy: -301.885518
where:
bonds (distance) C4'-P energy: -40.519
bonds (distance) P-C4' energy: -67.347
flat angles C4'-P-C4' energy: -64.759
flat angles P-C4'-P energy: -48.904
tors. eta vs tors. theta energy: -80.356
Dist. restrs. and SS energy: 12.244 (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: 3
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -942.476489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.476489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.908757 (E_RNA)
where:
Base-Base interactions energy: -673.493
where: short stacking energy: -250.454
Base-Backbone interact. energy: -0.606
local terms energy: -286.809979
where:
bonds (distance) C4'-P energy: -63.856
bonds (distance) P-C4' energy: -54.549
flat angles C4'-P-C4' energy: -67.337
flat angles P-C4'-P energy: -40.408
tors. eta vs tors. theta energy: -60.660
Dist. restrs. and SS energy: 18.432 (S_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: 274
Temperature: 0.900000
Total energy: -1414.842697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.842697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.585997 (E_RNA)
where:
Base-Base interactions energy: -1018.919
where: short stacking energy: -422.632
Base-Backbone interact. energy: -2.827
local terms energy: -394.839448
where:
bonds (distance) C4'-P energy: -63.867
bonds (distance) P-C4' energy: -71.588
flat angles C4'-P-C4' energy: -85.305
flat angles P-C4'-P energy: -59.883
tors. eta vs tors. theta energy: -114.196
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: 2, replica: 7
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1345.435086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.435086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.691046 (E_RNA)
where:
Base-Base interactions energy: -959.617
where: short stacking energy: -378.618
Base-Backbone interact. energy: 0.286
local terms energy: -389.360595
where:
bonds (distance) C4'-P energy: -73.160
bonds (distance) P-C4' energy: -76.354
flat angles C4'-P-C4' energy: -86.073
flat angles P-C4'-P energy: -45.977
tors. eta vs tors. theta energy: -107.796
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: 8
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1323.410581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.410581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.394451 (E_RNA)
where:
Base-Base interactions energy: -950.023
where: short stacking energy: -380.550
Base-Backbone interact. energy: 0.960
local terms energy: -377.331602
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -72.616
flat angles C4'-P-C4' energy: -76.950
flat angles P-C4'-P energy: -59.089
tors. eta vs tors. theta energy: -107.867
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: 4, replica: 9
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1238.685449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.685449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.488711 (E_RNA)
where:
Base-Base interactions energy: -901.464
where: short stacking energy: -358.493
Base-Backbone interact. energy: 2.654
local terms energy: -342.678367
where:
bonds (distance) C4'-P energy: -54.993
bonds (distance) P-C4' energy: -65.898
flat angles C4'-P-C4' energy: -80.679
flat angles P-C4'-P energy: -40.964
tors. eta vs tors. theta energy: -100.144
Dist. restrs. and SS energy: 2.803 (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: 4
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1244.856919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.950149 (E_RNA)
where:
Base-Base interactions energy: -896.418
where: short stacking energy: -347.075
Base-Backbone interact. energy: -2.444
local terms energy: -351.088365
where:
bonds (distance) C4'-P energy: -63.301
bonds (distance) P-C4' energy: -69.653
flat angles C4'-P-C4' energy: -65.229
flat angles P-C4'-P energy: -50.500
tors. eta vs tors. theta energy: -102.406
Dist. restrs. and SS energy: 5.093 (S_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: 274
Temperature: 1.150000
Total energy: -1194.897428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.897428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.808785 (E_RNA)
where:
Base-Base interactions energy: -852.997
where: short stacking energy: -328.932
Base-Backbone interact. energy: -0.119
local terms energy: -345.692628
where:
bonds (distance) C4'-P energy: -61.163
bonds (distance) P-C4' energy: -66.168
flat angles C4'-P-C4' energy: -75.416
flat angles P-C4'-P energy: -51.790
tors. eta vs tors. theta energy: -91.156
Dist. restrs. and SS energy: 3.911 (S_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: 274
Temperature: 1.200000
Total energy: -1152.724373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.724373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.005073 (E_RNA)
where:
Base-Base interactions energy: -845.420
where: short stacking energy: -330.369
Base-Backbone interact. energy: 0.710
local terms energy: -311.295461
where:
bonds (distance) C4'-P energy: -48.239
bonds (distance) P-C4' energy: -67.875
flat angles C4'-P-C4' energy: -63.105
flat angles P-C4'-P energy: -50.910
tors. eta vs tors. theta energy: -81.168
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: 8, replica: 2
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -1057.990656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.990656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.857763 (E_RNA)
where:
Base-Base interactions energy: -762.529
where: short stacking energy: -292.252
Base-Backbone interact. energy: -0.721
local terms energy: -307.607907
where:
bonds (distance) C4'-P energy: -54.044
bonds (distance) P-C4' energy: -62.993
flat angles C4'-P-C4' energy: -70.018
flat angles P-C4'-P energy: -52.521
tors. eta vs tors. theta energy: -68.032
Dist. restrs. and SS energy: 12.867 (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: 10
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -1040.568951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.568951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.277621 (E_RNA)
where:
Base-Base interactions energy: -774.375
where: short stacking energy: -317.440
Base-Backbone interact. energy: 0.323
local terms energy: -276.225767
where:
bonds (distance) C4'-P energy: -52.777
bonds (distance) P-C4' energy: -41.871
flat angles C4'-P-C4' energy: -55.688
flat angles P-C4'-P energy: -46.529
tors. eta vs tors. theta energy: -79.361
Dist. restrs. and SS energy: 9.709 (S_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: 274
Temperature: 1.350000
Total energy: -934.509744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.509744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.206744 (E_RNA)
where:
Base-Base interactions energy: -663.344
where: short stacking energy: -261.841
Base-Backbone interact. energy: 2.461
local terms energy: -288.323982
where:
bonds (distance) C4'-P energy: -61.418
bonds (distance) P-C4' energy: -59.657
flat angles C4'-P-C4' energy: -67.177
flat angles P-C4'-P energy: -35.104
tors. eta vs tors. theta energy: -64.968
Dist. restrs. and SS energy: 14.697 (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: 275
Temperature: 0.900000
Total energy: -1402.542977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.542977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.158665 (E_RNA)
where:
Base-Base interactions energy: -991.431
where: short stacking energy: -410.147
Base-Backbone interact. energy: -1.186
local terms energy: -412.542056
where:
bonds (distance) C4'-P energy: -69.108
bonds (distance) P-C4' energy: -84.570
flat angles C4'-P-C4' energy: -86.607
flat angles P-C4'-P energy: -52.365
tors. eta vs tors. theta energy: -119.892
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: 2, replica: 7
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1337.914294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.914294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.947744 (E_RNA)
where:
Base-Base interactions energy: -952.261
where: short stacking energy: -360.856
Base-Backbone interact. energy: -2.341
local terms energy: -387.345848
where:
bonds (distance) C4'-P energy: -73.535
bonds (distance) P-C4' energy: -61.848
flat angles C4'-P-C4' energy: -84.846
flat angles P-C4'-P energy: -61.023
tors. eta vs tors. theta energy: -106.094
Dist. restrs. and SS energy: 4.033 (S_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: 275
Temperature: 1.000000
Total energy: -1291.209153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.209153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.880256 (E_RNA)
where:
Base-Base interactions energy: -920.911
where: short stacking energy: -374.049
Base-Backbone interact. energy: -1.058
local terms energy: -370.911380
where:
bonds (distance) C4'-P energy: -63.528
bonds (distance) P-C4' energy: -71.008
flat angles C4'-P-C4' energy: -78.394
flat angles P-C4'-P energy: -47.660
tors. eta vs tors. theta energy: -110.322
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: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1265.809880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.809880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.275203 (E_RNA)
where:
Base-Base interactions energy: -925.404
where: short stacking energy: -380.629
Base-Backbone interact. energy: -0.123
local terms energy: -345.748703
where:
bonds (distance) C4'-P energy: -53.523
bonds (distance) P-C4' energy: -62.662
flat angles C4'-P-C4' energy: -76.320
flat angles P-C4'-P energy: -45.108
tors. eta vs tors. theta energy: -108.137
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: 5, replica: 9
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1246.617924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.617924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.430017 (E_RNA)
where:
Base-Base interactions energy: -902.142
where: short stacking energy: -362.281
Base-Backbone interact. energy: 4.147
local terms energy: -359.434467
where:
bonds (distance) C4'-P energy: -55.610
bonds (distance) P-C4' energy: -67.579
flat angles C4'-P-C4' energy: -81.266
flat angles P-C4'-P energy: -50.951
tors. eta vs tors. theta energy: -104.029
Dist. restrs. and SS energy: 10.812 (S_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: 275
Temperature: 1.150000
Total energy: -1169.571188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.555413 (E_RNA)
where:
Base-Base interactions energy: -837.165
where: short stacking energy: -330.518
Base-Backbone interact. energy: -1.936
local terms energy: -337.454515
where:
bonds (distance) C4'-P energy: -65.784
bonds (distance) P-C4' energy: -64.252
flat angles C4'-P-C4' energy: -75.661
flat angles P-C4'-P energy: -44.364
tors. eta vs tors. theta energy: -87.393
Dist. restrs. and SS energy: 6.984 (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: 1
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -1171.952133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.952133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.575816 (E_RNA)
where:
Base-Base interactions energy: -867.578
where: short stacking energy: -335.647
Base-Backbone interact. energy: -0.154
local terms energy: -308.843175
where:
bonds (distance) C4'-P energy: -62.208
bonds (distance) P-C4' energy: -52.432
flat angles C4'-P-C4' energy: -66.240
flat angles P-C4'-P energy: -29.809
tors. eta vs tors. theta energy: -98.154
Dist. restrs. and SS energy: 4.624 (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: 10
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1043.156698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.991469 (E_RNA)
where:
Base-Base interactions energy: -776.253
where: short stacking energy: -311.033
Base-Backbone interact. energy: -1.403
local terms energy: -278.335174
where:
bonds (distance) C4'-P energy: -45.905
bonds (distance) P-C4' energy: -56.468
flat angles C4'-P-C4' energy: -54.570
flat angles P-C4'-P energy: -36.838
tors. eta vs tors. theta energy: -84.554
Dist. restrs. and SS energy: 12.835 (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: 2
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -1026.747065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.747065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.873914 (E_RNA)
where:
Base-Base interactions energy: -734.746
where: short stacking energy: -281.170
Base-Backbone interact. energy: 5.616
local terms energy: -310.743993
where:
bonds (distance) C4'-P energy: -57.305
bonds (distance) P-C4' energy: -58.652
flat angles C4'-P-C4' energy: -72.199
flat angles P-C4'-P energy: -44.967
tors. eta vs tors. theta energy: -77.621
Dist. restrs. and SS energy: 13.127 (S_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: 275
Temperature: 1.350000
Total energy: -953.937947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.937947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.866174 (E_RNA)
where:
Base-Base interactions energy: -702.464
where: short stacking energy: -284.838
Base-Backbone interact. energy: 0.779
local terms energy: -266.180755
where:
bonds (distance) C4'-P energy: -41.381
bonds (distance) P-C4' energy: -51.665
flat angles C4'-P-C4' energy: -57.126
flat angles P-C4'-P energy: -39.077
tors. eta vs tors. theta energy: -76.932
Dist. restrs. and SS energy: 13.928 (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: 276
Temperature: 0.900000
Total energy: -1405.816592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.816592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.613182 (E_RNA)
where:
Base-Base interactions energy: -1001.641
where: short stacking energy: -405.598
Base-Backbone interact. energy: -0.844
local terms energy: -405.128944
where:
bonds (distance) C4'-P energy: -72.998
bonds (distance) P-C4' energy: -80.381
flat angles C4'-P-C4' energy: -76.113
flat angles P-C4'-P energy: -52.182
tors. eta vs tors. theta energy: -123.455
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: 2, replica: 7
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1341.295205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.295205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.772854 (E_RNA)
where:
Base-Base interactions energy: -956.314
where: short stacking energy: -380.988
Base-Backbone interact. energy: -3.526
local terms energy: -387.932579
where:
bonds (distance) C4'-P energy: -69.830
bonds (distance) P-C4' energy: -69.190
flat angles C4'-P-C4' energy: -81.813
flat angles P-C4'-P energy: -57.073
tors. eta vs tors. theta energy: -110.027
Dist. restrs. and SS energy: 6.478 (S_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: 276
Temperature: 1.000000
Total energy: -1319.079858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.079858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.388969 (E_RNA)
where:
Base-Base interactions energy: -934.355
where: short stacking energy: -389.512
Base-Backbone interact. energy: -0.129
local terms energy: -387.905116
where:
bonds (distance) C4'-P energy: -67.630
bonds (distance) P-C4' energy: -74.443
flat angles C4'-P-C4' energy: -79.976
flat angles P-C4'-P energy: -53.879
tors. eta vs tors. theta energy: -111.978
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: 4, replica: 4
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1256.308064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.308064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.592729 (E_RNA)
where:
Base-Base interactions energy: -896.276
where: short stacking energy: -352.804
Base-Backbone interact. energy: -2.082
local terms energy: -362.234614
where:
bonds (distance) C4'-P energy: -68.163
bonds (distance) P-C4' energy: -66.000
flat angles C4'-P-C4' energy: -79.250
flat angles P-C4'-P energy: -51.308
tors. eta vs tors. theta energy: -97.515
Dist. restrs. and SS energy: 4.285 (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: 9
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1268.491902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.491902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.236964 (E_RNA)
where:
Base-Base interactions energy: -905.980
where: short stacking energy: -343.749
Base-Backbone interact. energy: -1.931
local terms energy: -364.325643
where:
bonds (distance) C4'-P energy: -67.832
bonds (distance) P-C4' energy: -63.517
flat angles C4'-P-C4' energy: -79.547
flat angles P-C4'-P energy: -57.960
tors. eta vs tors. theta energy: -95.470
Dist. restrs. and SS energy: 3.745 (S_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: 276
Temperature: 1.150000
Total energy: -1168.436012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.737692 (E_RNA)
where:
Base-Base interactions energy: -850.364
where: short stacking energy: -340.167
Base-Backbone interact. energy: -3.634
local terms energy: -322.740120
where:
bonds (distance) C4'-P energy: -61.480
bonds (distance) P-C4' energy: -64.650
flat angles C4'-P-C4' energy: -69.257
flat angles P-C4'-P energy: -36.263
tors. eta vs tors. theta energy: -91.090
Dist. restrs. and SS energy: 8.302 (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: 1
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -1152.169863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.169863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.190935 (E_RNA)
where:
Base-Base interactions energy: -834.910
where: short stacking energy: -332.053
Base-Backbone interact. energy: 0.946
local terms energy: -325.226957
where:
bonds (distance) C4'-P energy: -62.306
bonds (distance) P-C4' energy: -61.880
flat angles C4'-P-C4' energy: -73.099
flat angles P-C4'-P energy: -36.040
tors. eta vs tors. theta energy: -91.902
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: 8, replica: 10
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1066.403444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.403444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.884598 (E_RNA)
where:
Base-Base interactions energy: -785.210
where: short stacking energy: -300.843
Base-Backbone interact. energy: 4.604
local terms energy: -295.278597
where:
bonds (distance) C4'-P energy: -52.014
bonds (distance) P-C4' energy: -62.961
flat angles C4'-P-C4' energy: -57.667
flat angles P-C4'-P energy: -38.859
tors. eta vs tors. theta energy: -83.778
Dist. restrs. and SS energy: 9.481 (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: 3
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -942.951384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.951384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.572490 (E_RNA)
where:
Base-Base interactions energy: -673.077
where: short stacking energy: -267.393
Base-Backbone interact. energy: -1.908
local terms energy: -281.587550
where:
bonds (distance) C4'-P energy: -64.047
bonds (distance) P-C4' energy: -57.144
flat angles C4'-P-C4' energy: -63.965
flat angles P-C4'-P energy: -31.840
tors. eta vs tors. theta energy: -64.592
Dist. restrs. and SS energy: 13.621 (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: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -1001.623900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.833271 (E_RNA)
where:
Base-Base interactions energy: -732.101
where: short stacking energy: -267.771
Base-Backbone interact. energy: -0.617
local terms energy: -281.114873
where:
bonds (distance) C4'-P energy: -60.428
bonds (distance) P-C4' energy: -52.049
flat angles C4'-P-C4' energy: -66.135
flat angles P-C4'-P energy: -33.653
tors. eta vs tors. theta energy: -68.850
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: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1407.931551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.931551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.264709 (E_RNA)
where:
Base-Base interactions energy: -988.411
where: short stacking energy: -390.370
Base-Backbone interact. energy: 0.657
local terms energy: -421.511227
where:
bonds (distance) C4'-P energy: -77.413
bonds (distance) P-C4' energy: -87.290
flat angles C4'-P-C4' energy: -87.586
flat angles P-C4'-P energy: -52.227
tors. eta vs tors. theta energy: -116.995
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: 2, replica: 8
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1337.106491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.106491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.520670 (E_RNA)
where:
Base-Base interactions energy: -952.110
where: short stacking energy: -388.570
Base-Backbone interact. energy: 0.821
local terms energy: -388.231691
where:
bonds (distance) C4'-P energy: -60.516
bonds (distance) P-C4' energy: -77.899
flat angles C4'-P-C4' energy: -79.937
flat angles P-C4'-P energy: -57.232
tors. eta vs tors. theta energy: -112.647
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: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1314.787308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.787308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.447459 (E_RNA)
where:
Base-Base interactions energy: -944.303
where: short stacking energy: -376.889
Base-Backbone interact. energy: -3.852
local terms energy: -372.292535
where:
bonds (distance) C4'-P energy: -61.452
bonds (distance) P-C4' energy: -72.400
flat angles C4'-P-C4' energy: -75.150
flat angles P-C4'-P energy: -60.351
tors. eta vs tors. theta energy: -102.939
Dist. restrs. and SS energy: 5.660 (S_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: 277
Temperature: 1.050000
Total energy: -1288.057860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.057860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.438521 (E_RNA)
where:
Base-Base interactions energy: -927.001
where: short stacking energy: -387.640
Base-Backbone interact. energy: -1.609
local terms energy: -365.828511
where:
bonds (distance) C4'-P energy: -75.857
bonds (distance) P-C4' energy: -52.304
flat angles C4'-P-C4' energy: -86.012
flat angles P-C4'-P energy: -46.180
tors. eta vs tors. theta energy: -105.475
Dist. restrs. and SS energy: 6.381 (S_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: 277
Temperature: 1.100000
Total energy: -1244.622129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.622129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.939023 (E_RNA)
where:
Base-Base interactions energy: -911.720
where: short stacking energy: -359.977
Base-Backbone interact. energy: 1.264
local terms energy: -339.483795
where:
bonds (distance) C4'-P energy: -62.084
bonds (distance) P-C4' energy: -60.369
flat angles C4'-P-C4' energy: -73.521
flat angles P-C4'-P energy: -46.792
tors. eta vs tors. theta energy: -96.718
Dist. restrs. and SS energy: 5.317 (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: 1
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1185.778713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.778713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.267570 (E_RNA)
where:
Base-Base interactions energy: -862.162
where: short stacking energy: -355.620
Base-Backbone interact. energy: -3.124
local terms energy: -324.981755
where:
bonds (distance) C4'-P energy: -56.611
bonds (distance) P-C4' energy: -61.013
flat angles C4'-P-C4' energy: -78.619
flat angles P-C4'-P energy: -39.508
tors. eta vs tors. theta energy: -89.230
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: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1167.786419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.786419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.992255 (E_RNA)
where:
Base-Base interactions energy: -842.927
where: short stacking energy: -343.471
Base-Backbone interact. energy: -1.779
local terms energy: -329.286427
where:
bonds (distance) C4'-P energy: -61.233
bonds (distance) P-C4' energy: -64.834
flat angles C4'-P-C4' energy: -71.717
flat angles P-C4'-P energy: -45.542
tors. eta vs tors. theta energy: -85.961
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: 8, replica: 10
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -1061.068436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.068436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.396297 (E_RNA)
where:
Base-Base interactions energy: -783.635
where: short stacking energy: -303.147
Base-Backbone interact. energy: -2.952
local terms energy: -289.808903
where:
bonds (distance) C4'-P energy: -57.270
bonds (distance) P-C4' energy: -64.537
flat angles C4'-P-C4' energy: -58.790
flat angles P-C4'-P energy: -30.519
tors. eta vs tors. theta energy: -78.692
Dist. restrs. and SS energy: 15.328 (S_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: 277
Temperature: 1.300000
Total energy: -945.170285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.170285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.682864 (E_RNA)
where:
Base-Base interactions energy: -685.363
where: short stacking energy: -285.051
Base-Backbone interact. energy: -1.040
local terms energy: -274.279447
where:
bonds (distance) C4'-P energy: -48.655
bonds (distance) P-C4' energy: -55.939
flat angles C4'-P-C4' energy: -55.500
flat angles P-C4'-P energy: -43.903
tors. eta vs tors. theta energy: -70.282
Dist. restrs. and SS energy: 15.513 (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: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -951.633004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.633004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.182322 (E_RNA)
where:
Base-Base interactions energy: -698.348
where: short stacking energy: -271.042
Base-Backbone interact. energy: -1.557
local terms energy: -275.276622
where:
bonds (distance) C4'-P energy: -51.345
bonds (distance) P-C4' energy: -54.165
flat angles C4'-P-C4' energy: -66.654
flat angles P-C4'-P energy: -34.506
tors. eta vs tors. theta energy: -68.607
Dist. restrs. and SS energy: 23.549 (S_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: -1418.308443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.308443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.384352 (E_RNA)
where:
Base-Base interactions energy: -1010.239
where: short stacking energy: -403.056
Base-Backbone interact. energy: -1.270
local terms energy: -407.874944
where:
bonds (distance) C4'-P energy: -63.632
bonds (distance) P-C4' energy: -75.362
flat angles C4'-P-C4' energy: -86.137
flat angles P-C4'-P energy: -69.019
tors. eta vs tors. theta energy: -113.725
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: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1333.770962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.770962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.611122 (E_RNA)
where:
Base-Base interactions energy: -959.433
where: short stacking energy: -404.525
Base-Backbone interact. energy: -0.750
local terms energy: -376.427533
where:
bonds (distance) C4'-P energy: -67.023
bonds (distance) P-C4' energy: -67.946
flat angles C4'-P-C4' energy: -76.907
flat angles P-C4'-P energy: -53.756
tors. eta vs tors. theta energy: -110.796
Dist. restrs. and SS energy: 2.840 (S_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: 278
Temperature: 1.000000
Total energy: -1327.475492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.475492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.139577 (E_RNA)
where:
Base-Base interactions energy: -965.518
where: short stacking energy: -367.682
Base-Backbone interact. energy: -0.225
local terms energy: -367.396619
where:
bonds (distance) C4'-P energy: -68.581
bonds (distance) P-C4' energy: -77.233
flat angles C4'-P-C4' energy: -64.677
flat angles P-C4'-P energy: -52.235
tors. eta vs tors. theta energy: -104.671
Dist. restrs. and SS energy: 5.664 (S_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: 278
Temperature: 1.050000
Total energy: -1265.439442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.439442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.677756 (E_RNA)
where:
Base-Base interactions energy: -912.131
where: short stacking energy: -366.118
Base-Backbone interact. energy: -1.145
local terms energy: -357.401687
where:
bonds (distance) C4'-P energy: -62.916
bonds (distance) P-C4' energy: -62.010
flat angles C4'-P-C4' energy: -69.268
flat angles P-C4'-P energy: -59.716
tors. eta vs tors. theta energy: -103.491
Dist. restrs. and SS energy: 5.238 (S_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: 278
Temperature: 1.100000
Total energy: -1259.143330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.143330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.118906 (E_RNA)
where:
Base-Base interactions energy: -910.874
where: short stacking energy: -355.234
Base-Backbone interact. energy: -2.464
local terms energy: -350.780546
where:
bonds (distance) C4'-P energy: -66.577
bonds (distance) P-C4' energy: -68.154
flat angles C4'-P-C4' energy: -73.961
flat angles P-C4'-P energy: -40.670
tors. eta vs tors. theta energy: -101.419
Dist. restrs. and SS energy: 4.976 (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: 1
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1200.788780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.788780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.092923 (E_RNA)
where:
Base-Base interactions energy: -871.325
where: short stacking energy: -322.987
Base-Backbone interact. energy: -0.077
local terms energy: -332.690529
where:
bonds (distance) C4'-P energy: -57.135
bonds (distance) P-C4' energy: -66.600
flat angles C4'-P-C4' energy: -67.932
flat angles P-C4'-P energy: -46.982
tors. eta vs tors. theta energy: -94.041
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: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1174.861409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.861409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.428746 (E_RNA)
where:
Base-Base interactions energy: -853.241
where: short stacking energy: -340.471
Base-Backbone interact. energy: 0.649
local terms energy: -328.837285
where:
bonds (distance) C4'-P energy: -59.033
bonds (distance) P-C4' energy: -54.978
flat angles C4'-P-C4' energy: -71.978
flat angles P-C4'-P energy: -50.832
tors. eta vs tors. theta energy: -92.016
Dist. restrs. and SS energy: 6.567 (S_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: 278
Temperature: 1.250000
Total energy: -1068.358246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.358246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.238167 (E_RNA)
where:
Base-Base interactions energy: -760.236
where: short stacking energy: -315.840
Base-Backbone interact. energy: -1.110
local terms energy: -315.891524
where:
bonds (distance) C4'-P energy: -60.711
bonds (distance) P-C4' energy: -64.264
flat angles C4'-P-C4' energy: -63.060
flat angles P-C4'-P energy: -32.630
tors. eta vs tors. theta energy: -95.226
Dist. restrs. and SS energy: 8.880 (S_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: 278
Temperature: 1.300000
Total energy: -952.923157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.923157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.669851 (E_RNA)
where:
Base-Base interactions energy: -676.115
where: short stacking energy: -279.466
Base-Backbone interact. energy: 1.560
local terms energy: -297.115525
where:
bonds (distance) C4'-P energy: -72.402
bonds (distance) P-C4' energy: -64.092
flat angles C4'-P-C4' energy: -56.434
flat angles P-C4'-P energy: -36.423
tors. eta vs tors. theta energy: -67.764
Dist. restrs. and SS energy: 18.747 (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: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -925.768410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.768410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.856565 (E_RNA)
where:
Base-Base interactions energy: -668.640
where: short stacking energy: -240.266
Base-Backbone interact. energy: -1.516
local terms energy: -277.700841
where:
bonds (distance) C4'-P energy: -51.448
bonds (distance) P-C4' energy: -49.475
flat angles C4'-P-C4' energy: -63.285
flat angles P-C4'-P energy: -46.104
tors. eta vs tors. theta energy: -67.388
Dist. restrs. and SS energy: 22.088 (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: 279
Temperature: 0.900000
Total energy: -1418.823716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.823716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.655080 (E_RNA)
where:
Base-Base interactions energy: -1017.301
where: short stacking energy: -404.509
Base-Backbone interact. energy: -1.957
local terms energy: -402.397698
where:
bonds (distance) C4'-P energy: -65.619
bonds (distance) P-C4' energy: -72.284
flat angles C4'-P-C4' energy: -83.906
flat angles P-C4'-P energy: -61.379
tors. eta vs tors. theta energy: -119.210
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: 2, replica: 8
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1342.491260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.491260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.996976 (E_RNA)
where:
Base-Base interactions energy: -942.429
where: short stacking energy: -398.685
Base-Backbone interact. energy: -0.751
local terms energy: -400.817412
where:
bonds (distance) C4'-P energy: -71.734
bonds (distance) P-C4' energy: -82.237
flat angles C4'-P-C4' energy: -76.254
flat angles P-C4'-P energy: -58.033
tors. eta vs tors. theta energy: -112.560
Dist. restrs. and SS energy: 1.506 (S_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: 279
Temperature: 1.000000
Total energy: -1311.529455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.529455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.893099 (E_RNA)
where:
Base-Base interactions energy: -931.850
where: short stacking energy: -377.664
Base-Backbone interact. energy: -3.391
local terms energy: -382.652080
where:
bonds (distance) C4'-P energy: -75.249
bonds (distance) P-C4' energy: -71.693
flat angles C4'-P-C4' energy: -78.027
flat angles P-C4'-P energy: -55.069
tors. eta vs tors. theta energy: -102.614
Dist. restrs. and SS energy: 6.364 (S_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: 279
Temperature: 1.050000
Total energy: -1254.917864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.917864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.660684 (E_RNA)
where:
Base-Base interactions energy: -896.373
where: short stacking energy: -353.264
Base-Backbone interact. energy: -1.071
local terms energy: -361.216181
where:
bonds (distance) C4'-P energy: -61.903
bonds (distance) P-C4' energy: -74.355
flat angles C4'-P-C4' energy: -71.839
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -102.098
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: 5, replica: 4
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1226.007408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.007408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.109131 (E_RNA)
where:
Base-Base interactions energy: -876.999
where: short stacking energy: -348.102
Base-Backbone interact. energy: -2.158
local terms energy: -351.952169
where:
bonds (distance) C4'-P energy: -63.304
bonds (distance) P-C4' energy: -66.067
flat angles C4'-P-C4' energy: -75.437
flat angles P-C4'-P energy: -54.727
tors. eta vs tors. theta energy: -92.417
Dist. restrs. and SS energy: 5.102 (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: 6
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1193.732901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.732901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.506350 (E_RNA)
where:
Base-Base interactions energy: -865.354
where: short stacking energy: -353.042
Base-Backbone interact. energy: 0.793
local terms energy: -334.945663
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -66.328
flat angles C4'-P-C4' energy: -67.648
flat angles P-C4'-P energy: -44.393
tors. eta vs tors. theta energy: -93.629
Dist. restrs. and SS energy: 5.773 (S_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: 279
Temperature: 1.200000
Total energy: -1157.579026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.579026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.248675 (E_RNA)
where:
Base-Base interactions energy: -839.225
where: short stacking energy: -328.041
Base-Backbone interact. energy: -1.362
local terms energy: -323.661764
where:
bonds (distance) C4'-P energy: -60.930
bonds (distance) P-C4' energy: -58.791
flat angles C4'-P-C4' energy: -75.941
flat angles P-C4'-P energy: -33.855
tors. eta vs tors. theta energy: -94.144
Dist. restrs. and SS energy: 6.670 (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: 279
Temperature: 1.250000
Total energy: -1082.719747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.719747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.563527 (E_RNA)
where:
Base-Base interactions energy: -786.955
where: short stacking energy: -307.250
Base-Backbone interact. energy: -1.980
local terms energy: -302.628246
where:
bonds (distance) C4'-P energy: -51.454
bonds (distance) P-C4' energy: -54.928
flat angles C4'-P-C4' energy: -69.611
flat angles P-C4'-P energy: -37.491
tors. eta vs tors. theta energy: -89.143
Dist. restrs. and SS energy: 8.844 (S_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: 279
Temperature: 1.300000
Total energy: -935.549182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.549182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.011821 (E_RNA)
where:
Base-Base interactions energy: -672.780
where: short stacking energy: -261.815
Base-Backbone interact. energy: 0.350
local terms energy: -280.581698
where:
bonds (distance) C4'-P energy: -68.475
bonds (distance) P-C4' energy: -54.481
flat angles C4'-P-C4' energy: -65.253
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -64.756
Dist. restrs. and SS energy: 17.463 (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: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -989.150724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.150724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.563660 (E_RNA)
where:
Base-Base interactions energy: -721.143
where: short stacking energy: -280.722
Base-Backbone interact. energy: -2.471
local terms energy: -280.949142
where:
bonds (distance) C4'-P energy: -52.470
bonds (distance) P-C4' energy: -58.889
flat angles C4'-P-C4' energy: -62.771
flat angles P-C4'-P energy: -40.158
tors. eta vs tors. theta energy: -66.662
Dist. restrs. and SS energy: 15.413 (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: 280
Temperature: 0.900000
Total energy: -1398.996030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.996030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.375689 (E_RNA)
where:
Base-Base interactions energy: -1002.498
where: short stacking energy: -411.596
Base-Backbone interact. energy: -2.202
local terms energy: -397.675153
where:
bonds (distance) C4'-P energy: -67.663
bonds (distance) P-C4' energy: -68.605
flat angles C4'-P-C4' energy: -82.490
flat angles P-C4'-P energy: -64.213
tors. eta vs tors. theta energy: -114.705
Dist. restrs. and SS energy: 3.380 (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: 280
Temperature: 0.950000
Total energy: -1334.015027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.015027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.096378 (E_RNA)
where:
Base-Base interactions energy: -947.317
where: short stacking energy: -393.667
Base-Backbone interact. energy: -1.028
local terms energy: -387.750692
where:
bonds (distance) C4'-P energy: -69.983
bonds (distance) P-C4' energy: -67.922
flat angles C4'-P-C4' energy: -79.674
flat angles P-C4'-P energy: -55.852
tors. eta vs tors. theta energy: -114.320
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: 3, replica: 7
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1330.106286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.106286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.168525 (E_RNA)
where:
Base-Base interactions energy: -957.339
where: short stacking energy: -378.260
Base-Backbone interact. energy: -0.480
local terms energy: -376.349220
where:
bonds (distance) C4'-P energy: -60.379
bonds (distance) P-C4' energy: -68.813
flat angles C4'-P-C4' energy: -87.071
flat angles P-C4'-P energy: -57.628
tors. eta vs tors. theta energy: -102.459
Dist. restrs. and SS energy: 4.062 (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: 9
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1257.282699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.282699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.227278 (E_RNA)
where:
Base-Base interactions energy: -907.490
where: short stacking energy: -356.155
Base-Backbone interact. energy: -3.263
local terms energy: -352.474281
where:
bonds (distance) C4'-P energy: -80.782
bonds (distance) P-C4' energy: -60.740
flat angles C4'-P-C4' energy: -64.329
flat angles P-C4'-P energy: -47.088
tors. eta vs tors. theta energy: -99.536
Dist. restrs. and SS energy: 5.945 (S_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: 280
Temperature: 1.100000
Total energy: -1241.187182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.187182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.227554 (E_RNA)
where:
Base-Base interactions energy: -881.146
where: short stacking energy: -364.693
Base-Backbone interact. energy: 0.506
local terms energy: -364.587700
where:
bonds (distance) C4'-P energy: -66.198
bonds (distance) P-C4' energy: -61.371
flat angles C4'-P-C4' energy: -73.087
flat angles P-C4'-P energy: -57.655
tors. eta vs tors. theta energy: -106.276
Dist. restrs. and SS energy: 4.040 (S_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: 280
Temperature: 1.150000
Total energy: -1189.597922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.597922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.273272 (E_RNA)
where:
Base-Base interactions energy: -853.093
where: short stacking energy: -345.652
Base-Backbone interact. energy: -0.693
local terms energy: -343.487068
where:
bonds (distance) C4'-P energy: -66.396
bonds (distance) P-C4' energy: -68.641
flat angles C4'-P-C4' energy: -71.979
flat angles P-C4'-P energy: -35.558
tors. eta vs tors. theta energy: -100.913
Dist. restrs. and SS energy: 7.675 (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: 1
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -1159.133166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.133166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.118637 (E_RNA)
where:
Base-Base interactions energy: -841.914
where: short stacking energy: -310.451
Base-Backbone interact. energy: 2.876
local terms energy: -323.080698
where:
bonds (distance) C4'-P energy: -65.620
bonds (distance) P-C4' energy: -58.681
flat angles C4'-P-C4' energy: -64.805
flat angles P-C4'-P energy: -49.429
tors. eta vs tors. theta energy: -84.546
Dist. restrs. and SS energy: 2.985 (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: 10
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -1046.160727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.160727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.517825 (E_RNA)
where:
Base-Base interactions energy: -744.342
where: short stacking energy: -296.977
Base-Backbone interact. energy: 1.031
local terms energy: -313.206697
where:
bonds (distance) C4'-P energy: -58.092
bonds (distance) P-C4' energy: -48.918
flat angles C4'-P-C4' energy: -74.611
flat angles P-C4'-P energy: -46.696
tors. eta vs tors. theta energy: -84.890
Dist. restrs. and SS energy: 10.357 (S_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: 280
Temperature: 1.300000
Total energy: -1008.903394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.903394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.078307 (E_RNA)
where:
Base-Base interactions energy: -729.565
where: short stacking energy: -282.683
Base-Backbone interact. energy: 1.015
local terms energy: -293.528764
where:
bonds (distance) C4'-P energy: -57.400
bonds (distance) P-C4' energy: -68.968
flat angles C4'-P-C4' energy: -60.684
flat angles P-C4'-P energy: -34.181
tors. eta vs tors. theta energy: -72.296
Dist. restrs. and SS energy: 13.175 (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: 3
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -931.357272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.357272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.230488 (E_RNA)
where:
Base-Base interactions energy: -664.200
where: short stacking energy: -248.689
Base-Backbone interact. energy: 0.446
local terms energy: -284.476549
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -67.215
flat angles C4'-P-C4' energy: -64.742
flat angles P-C4'-P energy: -31.298
tors. eta vs tors. theta energy: -65.655
Dist. restrs. and SS energy: 16.873 (S_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: 281
Temperature: 0.900000
Total energy: -1409.964503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.964503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.618279 (E_RNA)
where:
Base-Base interactions energy: -1015.008
where: short stacking energy: -416.777
Base-Backbone interact. energy: -1.802
local terms energy: -394.807445
where:
bonds (distance) C4'-P energy: -69.925
bonds (distance) P-C4' energy: -71.087
flat angles C4'-P-C4' energy: -80.519
flat angles P-C4'-P energy: -58.729
tors. eta vs tors. theta energy: -114.548
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: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1331.104534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.104534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.366335 (E_RNA)
where:
Base-Base interactions energy: -953.872
where: short stacking energy: -395.478
Base-Backbone interact. energy: -1.473
local terms energy: -378.021569
where:
bonds (distance) C4'-P energy: -67.928
bonds (distance) P-C4' energy: -72.044
flat angles C4'-P-C4' energy: -79.169
flat angles P-C4'-P energy: -50.917
tors. eta vs tors. theta energy: -107.963
Dist. restrs. and SS energy: 2.262 (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: 7
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1313.654799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.124141 (E_RNA)
where:
Base-Base interactions energy: -951.155
where: short stacking energy: -369.935
Base-Backbone interact. energy: -2.582
local terms energy: -364.386980
where:
bonds (distance) C4'-P energy: -56.094
bonds (distance) P-C4' energy: -72.269
flat angles C4'-P-C4' energy: -84.155
flat angles P-C4'-P energy: -48.064
tors. eta vs tors. theta energy: -103.805
Dist. restrs. and SS energy: 4.469 (S_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: 281
Temperature: 1.050000
Total energy: -1269.737357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.737357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.631254 (E_RNA)
where:
Base-Base interactions energy: -927.884
where: short stacking energy: -354.448
Base-Backbone interact. energy: -2.150
local terms energy: -345.597447
where:
bonds (distance) C4'-P energy: -55.053
bonds (distance) P-C4' energy: -62.287
flat angles C4'-P-C4' energy: -75.156
flat angles P-C4'-P energy: -51.300
tors. eta vs tors. theta energy: -101.801
Dist. restrs. and SS energy: 5.894 (S_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: 281
Temperature: 1.100000
Total energy: -1250.253797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.253797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.276683 (E_RNA)
where:
Base-Base interactions energy: -896.195
where: short stacking energy: -372.721
Base-Backbone interact. energy: -2.223
local terms energy: -354.858696
where:
bonds (distance) C4'-P energy: -59.469
bonds (distance) P-C4' energy: -67.840
flat angles C4'-P-C4' energy: -70.961
flat angles P-C4'-P energy: -48.663
tors. eta vs tors. theta energy: -107.926
Dist. restrs. and SS energy: 3.023 (S_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: 281
Temperature: 1.150000
Total energy: -1187.040052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.040052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.002058 (E_RNA)
where:
Base-Base interactions energy: -855.774
where: short stacking energy: -330.805
Base-Backbone interact. energy: -2.185
local terms energy: -335.042387
where:
bonds (distance) C4'-P energy: -62.995
bonds (distance) P-C4' energy: -65.343
flat angles C4'-P-C4' energy: -72.521
flat angles P-C4'-P energy: -49.522
tors. eta vs tors. theta energy: -84.662
Dist. restrs. and SS energy: 5.962 (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: 6
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1165.500386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.500386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.094845 (E_RNA)
where:
Base-Base interactions energy: -841.046
where: short stacking energy: -340.847
Base-Backbone interact. energy: -0.123
local terms energy: -329.926289
where:
bonds (distance) C4'-P energy: -60.670
bonds (distance) P-C4' energy: -65.441
flat angles C4'-P-C4' energy: -71.370
flat angles P-C4'-P energy: -39.377
tors. eta vs tors. theta energy: -93.069
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: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -1049.977705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.977705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.426097 (E_RNA)
where:
Base-Base interactions energy: -744.199
where: short stacking energy: -299.031
Base-Backbone interact. energy: -0.822
local terms energy: -322.405746
where:
bonds (distance) C4'-P energy: -61.671
bonds (distance) P-C4' energy: -58.830
flat angles C4'-P-C4' energy: -71.851
flat angles P-C4'-P energy: -53.972
tors. eta vs tors. theta energy: -76.081
Dist. restrs. and SS energy: 17.448 (S_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: 281
Temperature: 1.300000
Total energy: -1071.721916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.721916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.695689 (E_RNA)
where:
Base-Base interactions energy: -762.026
where: short stacking energy: -304.420
Base-Backbone interact. energy: -0.475
local terms energy: -324.194918
where:
bonds (distance) C4'-P energy: -56.673
bonds (distance) P-C4' energy: -64.480
flat angles C4'-P-C4' energy: -68.930
flat angles P-C4'-P energy: -47.645
tors. eta vs tors. theta energy: -86.466
Dist. restrs. and SS energy: 14.974 (S_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: 281
Temperature: 1.350000
Total energy: -906.560719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.560719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.591024 (E_RNA)
where:
Base-Base interactions energy: -633.630
where: short stacking energy: -249.468
Base-Backbone interact. energy: 0.749
local terms energy: -287.709480
where:
bonds (distance) C4'-P energy: -57.603
bonds (distance) P-C4' energy: -56.537
flat angles C4'-P-C4' energy: -58.621
flat angles P-C4'-P energy: -44.210
tors. eta vs tors. theta energy: -70.739
Dist. restrs. and SS energy: 14.030 (S_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: 282
Temperature: 0.900000
Total energy: -1414.416262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.416262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.136517 (E_RNA)
where:
Base-Base interactions energy: -1018.057
where: short stacking energy: -430.250
Base-Backbone interact. energy: -2.141
local terms energy: -395.938272
where:
bonds (distance) C4'-P energy: -73.424
bonds (distance) P-C4' energy: -61.970
flat angles C4'-P-C4' energy: -86.047
flat angles P-C4'-P energy: -60.239
tors. eta vs tors. theta energy: -114.258
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: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1341.101236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.101236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.065822 (E_RNA)
where:
Base-Base interactions energy: -959.615
where: short stacking energy: -414.762
Base-Backbone interact. energy: 2.358
local terms energy: -387.808918
where:
bonds (distance) C4'-P energy: -63.092
bonds (distance) P-C4' energy: -74.638
flat angles C4'-P-C4' energy: -85.452
flat angles P-C4'-P energy: -49.386
tors. eta vs tors. theta energy: -115.240
Dist. restrs. and SS energy: 3.965 (S_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: 282
Temperature: 1.000000
Total energy: -1311.674397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.674397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.150278 (E_RNA)
where:
Base-Base interactions energy: -949.795
where: short stacking energy: -372.635
Base-Backbone interact. energy: 3.011
local terms energy: -368.366379
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -73.384
flat angles C4'-P-C4' energy: -79.982
flat angles P-C4'-P energy: -48.144
tors. eta vs tors. theta energy: -101.977
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: 4, replica: 9
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1288.995221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.995221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.417478 (E_RNA)
where:
Base-Base interactions energy: -921.061
where: short stacking energy: -350.104
Base-Backbone interact. energy: 0.129
local terms energy: -371.485228
where:
bonds (distance) C4'-P energy: -77.146
bonds (distance) P-C4' energy: -75.430
flat angles C4'-P-C4' energy: -68.094
flat angles P-C4'-P energy: -52.240
tors. eta vs tors. theta energy: -98.575
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: 4
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1253.586591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.586591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.792043 (E_RNA)
where:
Base-Base interactions energy: -904.551
where: short stacking energy: -359.266
Base-Backbone interact. energy: -2.015
local terms energy: -352.226192
where:
bonds (distance) C4'-P energy: -62.812
bonds (distance) P-C4' energy: -57.002
flat angles C4'-P-C4' energy: -73.288
flat angles P-C4'-P energy: -52.648
tors. eta vs tors. theta energy: -106.476
Dist. restrs. and SS energy: 5.205 (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: 1
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1163.999353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.999353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.711675 (E_RNA)
where:
Base-Base interactions energy: -856.672
where: short stacking energy: -327.106
Base-Backbone interact. energy: 1.100
local terms energy: -311.139843
where:
bonds (distance) C4'-P energy: -68.882
bonds (distance) P-C4' energy: -55.359
flat angles C4'-P-C4' energy: -65.951
flat angles P-C4'-P energy: -38.009
tors. eta vs tors. theta energy: -82.939
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: 7, replica: 6
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1160.884127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.884127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.283365 (E_RNA)
where:
Base-Base interactions energy: -846.558
where: short stacking energy: -349.058
Base-Backbone interact. energy: 1.412
local terms energy: -321.137114
where:
bonds (distance) C4'-P energy: -52.516
bonds (distance) P-C4' energy: -71.427
flat angles C4'-P-C4' energy: -55.472
flat angles P-C4'-P energy: -44.295
tors. eta vs tors. theta energy: -97.427
Dist. restrs. and SS energy: 5.399 (S_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: 282
Temperature: 1.250000
Total energy: -1070.570752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.570752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.370328 (E_RNA)
where:
Base-Base interactions energy: -763.436
where: short stacking energy: -305.837
Base-Backbone interact. energy: 0.568
local terms energy: -321.502133
where:
bonds (distance) C4'-P energy: -55.490
bonds (distance) P-C4' energy: -65.028
flat angles C4'-P-C4' energy: -75.073
flat angles P-C4'-P energy: -41.600
tors. eta vs tors. theta energy: -84.312
Dist. restrs. and SS energy: 13.800 (S_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: 282
Temperature: 1.300000
Total energy: -1028.642582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.642582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.875109 (E_RNA)
where:
Base-Base interactions energy: -740.082
where: short stacking energy: -301.025
Base-Backbone interact. energy: -0.065
local terms energy: -309.728223
where:
bonds (distance) C4'-P energy: -63.730
bonds (distance) P-C4' energy: -65.410
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -40.146
tors. eta vs tors. theta energy: -77.403
Dist. restrs. and SS energy: 21.233 (S_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: 282
Temperature: 1.350000
Total energy: -892.110695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.110695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.492596 (E_RNA)
where:
Base-Base interactions energy: -636.717
where: short stacking energy: -249.742
Base-Backbone interact. energy: 5.740
local terms energy: -283.515533
where:
bonds (distance) C4'-P energy: -55.086
bonds (distance) P-C4' energy: -56.767
flat angles C4'-P-C4' energy: -61.316
flat angles P-C4'-P energy: -34.559
tors. eta vs tors. theta energy: -75.787
Dist. restrs. and SS energy: 22.382 (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: 5
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1406.639325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.639325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.401882 (E_RNA)
where:
Base-Base interactions energy: -1006.529
where: short stacking energy: -404.563
Base-Backbone interact. energy: -2.335
local terms energy: -399.538496
where:
bonds (distance) C4'-P energy: -63.038
bonds (distance) P-C4' energy: -78.807
flat angles C4'-P-C4' energy: -86.741
flat angles P-C4'-P energy: -57.776
tors. eta vs tors. theta energy: -113.176
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: 2, replica: 8
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1341.920848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.920848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.714942 (E_RNA)
where:
Base-Base interactions energy: -970.162
where: short stacking energy: -408.608
Base-Backbone interact. energy: -1.559
local terms energy: -373.993516
where:
bonds (distance) C4'-P energy: -65.599
bonds (distance) P-C4' energy: -75.643
flat angles C4'-P-C4' energy: -77.231
flat angles P-C4'-P energy: -44.352
tors. eta vs tors. theta energy: -111.169
Dist. restrs. and SS energy: 3.794 (S_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: 283
Temperature: 1.000000
Total energy: -1334.033340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.033340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.691315 (E_RNA)
where:
Base-Base interactions energy: -958.541
where: short stacking energy: -387.905
Base-Backbone interact. energy: -0.717
local terms energy: -377.433380
where:
bonds (distance) C4'-P energy: -65.644
bonds (distance) P-C4' energy: -73.347
flat angles C4'-P-C4' energy: -82.481
flat angles P-C4'-P energy: -53.416
tors. eta vs tors. theta energy: -102.545
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: 4, replica: 4
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1285.437100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.437100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.886000 (E_RNA)
where:
Base-Base interactions energy: -916.533
where: short stacking energy: -369.168
Base-Backbone interact. energy: 0.516
local terms energy: -374.868509
where:
bonds (distance) C4'-P energy: -71.823
bonds (distance) P-C4' energy: -66.233
flat angles C4'-P-C4' energy: -83.503
flat angles P-C4'-P energy: -50.687
tors. eta vs tors. theta energy: -102.622
Dist. restrs. and SS energy: 5.449 (S_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: 283
Temperature: 1.100000
Total energy: -1251.079421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.079421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.401714 (E_RNA)
where:
Base-Base interactions energy: -900.561
where: short stacking energy: -345.224
Base-Backbone interact. energy: -2.118
local terms energy: -357.722173
where:
bonds (distance) C4'-P energy: -61.883
bonds (distance) P-C4' energy: -67.473
flat angles C4'-P-C4' energy: -81.666
flat angles P-C4'-P energy: -48.218
tors. eta vs tors. theta energy: -98.482
Dist. restrs. and SS energy: 9.322 (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: 6
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1169.580153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.580153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.485295 (E_RNA)
where:
Base-Base interactions energy: -847.660
where: short stacking energy: -352.563
Base-Backbone interact. energy: 0.871
local terms energy: -333.696557
where:
bonds (distance) C4'-P energy: -48.955
bonds (distance) P-C4' energy: -74.651
flat angles C4'-P-C4' energy: -73.551
flat angles P-C4'-P energy: -48.343
tors. eta vs tors. theta energy: -88.198
Dist. restrs. and SS energy: 10.905 (S_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: 283
Temperature: 1.200000
Total energy: -1155.029148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.029148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.929457 (E_RNA)
where:
Base-Base interactions energy: -845.932
where: short stacking energy: -326.603
Base-Backbone interact. energy: 3.114
local terms energy: -319.111684
where:
bonds (distance) C4'-P energy: -60.425
bonds (distance) P-C4' energy: -66.898
flat angles C4'-P-C4' energy: -67.348
flat angles P-C4'-P energy: -36.068
tors. eta vs tors. theta energy: -88.373
Dist. restrs. and SS energy: 6.900 (S_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: 283
Temperature: 1.250000
Total energy: -1040.208661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.208661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.979679 (E_RNA)
where:
Base-Base interactions energy: -763.181
where: short stacking energy: -306.813
Base-Backbone interact. energy: -2.244
local terms energy: -284.554864
where:
bonds (distance) C4'-P energy: -50.697
bonds (distance) P-C4' energy: -49.688
flat angles C4'-P-C4' energy: -62.501
flat angles P-C4'-P energy: -40.717
tors. eta vs tors. theta energy: -80.951
Dist. restrs. and SS energy: 9.771 (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: 10
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -1038.933450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.933450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.981993 (E_RNA)
where:
Base-Base interactions energy: -747.396
where: short stacking energy: -309.891
Base-Backbone interact. energy: -0.104
local terms energy: -312.482548
where:
bonds (distance) C4'-P energy: -45.278
bonds (distance) P-C4' energy: -63.025
flat angles C4'-P-C4' energy: -68.166
flat angles P-C4'-P energy: -47.771
tors. eta vs tors. theta energy: -88.242
Dist. restrs. and SS energy: 21.049 (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: 3
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -903.697871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.697871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.801431 (E_RNA)
where:
Base-Base interactions energy: -671.807
where: short stacking energy: -260.139
Base-Backbone interact. energy: -0.011
local terms energy: -247.983425
where:
bonds (distance) C4'-P energy: -43.182
bonds (distance) P-C4' energy: -58.042
flat angles C4'-P-C4' energy: -51.900
flat angles P-C4'-P energy: -35.613
tors. eta vs tors. theta energy: -59.247
Dist. restrs. and SS energy: 16.104 (S_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: 284
Temperature: 0.900000
Total energy: -1399.954285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.954285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.573815 (E_RNA)
where:
Base-Base interactions energy: -1006.038
where: short stacking energy: -410.030
Base-Backbone interact. energy: -2.373
local terms energy: -393.162795
where:
bonds (distance) C4'-P energy: -65.983
bonds (distance) P-C4' energy: -69.587
flat angles C4'-P-C4' energy: -83.312
flat angles P-C4'-P energy: -59.128
tors. eta vs tors. theta energy: -115.153
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: 2, replica: 8
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1342.404031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.404031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.071176 (E_RNA)
where:
Base-Base interactions energy: -962.488
where: short stacking energy: -393.196
Base-Backbone interact. energy: -0.069
local terms energy: -381.514347
where:
bonds (distance) C4'-P energy: -63.719
bonds (distance) P-C4' energy: -62.504
flat angles C4'-P-C4' energy: -89.425
flat angles P-C4'-P energy: -47.566
tors. eta vs tors. theta energy: -118.300
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: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1310.004694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.004694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.441421 (E_RNA)
where:
Base-Base interactions energy: -953.605
where: short stacking energy: -369.424
Base-Backbone interact. energy: -1.541
local terms energy: -359.295659
where:
bonds (distance) C4'-P energy: -67.263
bonds (distance) P-C4' energy: -66.633
flat angles C4'-P-C4' energy: -75.207
flat angles P-C4'-P energy: -49.087
tors. eta vs tors. theta energy: -101.105
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: 4, replica: 4
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1293.685716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.413064 (E_RNA)
where:
Base-Base interactions energy: -927.857
where: short stacking energy: -366.154
Base-Backbone interact. energy: 0.619
local terms energy: -371.175138
where:
bonds (distance) C4'-P energy: -70.767
bonds (distance) P-C4' energy: -62.973
flat angles C4'-P-C4' energy: -76.094
flat angles P-C4'-P energy: -54.398
tors. eta vs tors. theta energy: -106.943
Dist. restrs. and SS energy: 4.727 (S_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: 284
Temperature: 1.100000
Total energy: -1253.789971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.592302 (E_RNA)
where:
Base-Base interactions energy: -903.309
where: short stacking energy: -358.203
Base-Backbone interact. energy: 0.813
local terms energy: -355.097104
where:
bonds (distance) C4'-P energy: -46.933
bonds (distance) P-C4' energy: -72.835
flat angles C4'-P-C4' energy: -74.542
flat angles P-C4'-P energy: -59.312
tors. eta vs tors. theta energy: -101.475
Dist. restrs. and SS energy: 3.802 (S_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: 284
Temperature: 1.150000
Total energy: -1171.061719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.061719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.910110 (E_RNA)
where:
Base-Base interactions energy: -825.050
where: short stacking energy: -341.386
Base-Backbone interact. energy: -1.121
local terms energy: -353.739009
where:
bonds (distance) C4'-P energy: -69.190
bonds (distance) P-C4' energy: -61.797
flat angles C4'-P-C4' energy: -78.928
flat angles P-C4'-P energy: -49.470
tors. eta vs tors. theta energy: -94.354
Dist. restrs. and SS energy: 8.848 (S_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: 284
Temperature: 1.200000
Total energy: -1081.799799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.799799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.240787 (E_RNA)
where:
Base-Base interactions energy: -780.125
where: short stacking energy: -321.028
Base-Backbone interact. energy: 1.074
local terms energy: -316.189754
where:
bonds (distance) C4'-P energy: -52.813
bonds (distance) P-C4' energy: -68.554
flat angles C4'-P-C4' energy: -70.403
flat angles P-C4'-P energy: -43.469
tors. eta vs tors. theta energy: -80.951
Dist. restrs. and SS energy: 13.441 (S_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: 284
Temperature: 1.250000
Total energy: -1121.092097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.092097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.673121 (E_RNA)
where:
Base-Base interactions energy: -823.105
where: short stacking energy: -317.190
Base-Backbone interact. energy: 1.482
local terms energy: -307.049881
where:
bonds (distance) C4'-P energy: -56.307
bonds (distance) P-C4' energy: -68.423
flat angles C4'-P-C4' energy: -66.241
flat angles P-C4'-P energy: -35.826
tors. eta vs tors. theta energy: -80.254
Dist. restrs. and SS energy: 7.581 (S_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: 284
Temperature: 1.300000
Total energy: -1032.367270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.367270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.026860 (E_RNA)
where:
Base-Base interactions energy: -732.775
where: short stacking energy: -301.072
Base-Backbone interact. energy: -2.747
local terms energy: -306.504762
where:
bonds (distance) C4'-P energy: -54.168
bonds (distance) P-C4' energy: -59.392
flat angles C4'-P-C4' energy: -75.006
flat angles P-C4'-P energy: -35.172
tors. eta vs tors. theta energy: -82.767
Dist. restrs. and SS energy: 9.660 (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: 284
Temperature: 1.350000
Total energy: -872.322447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.322447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.002795 (E_RNA)
where:
Base-Base interactions energy: -637.104
where: short stacking energy: -253.203
Base-Backbone interact. energy: -0.154
local terms energy: -259.745021
where:
bonds (distance) C4'-P energy: -51.044
bonds (distance) P-C4' energy: -50.411
flat angles C4'-P-C4' energy: -59.236
flat angles P-C4'-P energy: -34.756
tors. eta vs tors. theta energy: -64.297
Dist. restrs. and SS energy: 24.680 (S_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: 285
Temperature: 0.900000
Total energy: -1399.041364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.788993 (E_RNA)
where:
Base-Base interactions energy: -1006.872
where: short stacking energy: -415.821
Base-Backbone interact. energy: -0.492
local terms energy: -393.425038
where:
bonds (distance) C4'-P energy: -68.837
bonds (distance) P-C4' energy: -69.313
flat angles C4'-P-C4' energy: -84.844
flat angles P-C4'-P energy: -54.639
tors. eta vs tors. theta energy: -115.791
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: 2, replica: 8
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1338.327678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.327678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.799667 (E_RNA)
where:
Base-Base interactions energy: -954.193
where: short stacking energy: -413.182
Base-Backbone interact. energy: 2.113
local terms energy: -388.719729
where:
bonds (distance) C4'-P energy: -70.730
bonds (distance) P-C4' energy: -74.363
flat angles C4'-P-C4' energy: -77.673
flat angles P-C4'-P energy: -59.083
tors. eta vs tors. theta energy: -106.869
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: 7
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1322.928890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.928890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.271611 (E_RNA)
where:
Base-Base interactions energy: -953.718
where: short stacking energy: -363.881
Base-Backbone interact. energy: -1.239
local terms energy: -372.314796
where:
bonds (distance) C4'-P energy: -63.082
bonds (distance) P-C4' energy: -70.748
flat angles C4'-P-C4' energy: -78.712
flat angles P-C4'-P energy: -50.943
tors. eta vs tors. theta energy: -108.830
Dist. restrs. and SS energy: 4.343 (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: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1296.026782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.026782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.169367 (E_RNA)
where:
Base-Base interactions energy: -950.840
where: short stacking energy: -358.229
Base-Backbone interact. energy: 6.285
local terms energy: -354.614185
where:
bonds (distance) C4'-P energy: -66.282
bonds (distance) P-C4' energy: -59.642
flat angles C4'-P-C4' energy: -76.017
flat angles P-C4'-P energy: -52.397
tors. eta vs tors. theta energy: -100.276
Dist. restrs. and SS energy: 3.143 (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: 9
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1232.671834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.671834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.862413 (E_RNA)
where:
Base-Base interactions energy: -897.727
where: short stacking energy: -355.291
Base-Backbone interact. energy: -0.626
local terms energy: -339.508793
where:
bonds (distance) C4'-P energy: -70.607
bonds (distance) P-C4' energy: -64.528
flat angles C4'-P-C4' energy: -67.627
flat angles P-C4'-P energy: -34.571
tors. eta vs tors. theta energy: -102.176
Dist. restrs. and SS energy: 5.191 (S_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: 285
Temperature: 1.150000
Total energy: -1192.837248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.837248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.984918 (E_RNA)
where:
Base-Base interactions energy: -846.672
where: short stacking energy: -337.290
Base-Backbone interact. energy: -3.689
local terms energy: -353.623867
where:
bonds (distance) C4'-P energy: -60.596
bonds (distance) P-C4' energy: -61.869
flat angles C4'-P-C4' energy: -84.167
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -98.109
Dist. restrs. and SS energy: 11.148 (S_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: 285
Temperature: 1.200000
Total energy: -1093.741168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.741168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.914794 (E_RNA)
where:
Base-Base interactions energy: -793.442
where: short stacking energy: -305.097
Base-Backbone interact. energy: 2.302
local terms energy: -314.774529
where:
bonds (distance) C4'-P energy: -61.000
bonds (distance) P-C4' energy: -67.358
flat angles C4'-P-C4' energy: -63.243
flat angles P-C4'-P energy: -42.422
tors. eta vs tors. theta energy: -80.752
Dist. restrs. and SS energy: 12.174 (S_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: 285
Temperature: 1.250000
Total energy: -1122.454615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.454615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.602474 (E_RNA)
where:
Base-Base interactions energy: -838.308
where: short stacking energy: -318.831
Base-Backbone interact. energy: -1.791
local terms energy: -287.503135
where:
bonds (distance) C4'-P energy: -43.682
bonds (distance) P-C4' energy: -51.776
flat angles C4'-P-C4' energy: -77.789
flat angles P-C4'-P energy: -38.303
tors. eta vs tors. theta energy: -75.954
Dist. restrs. and SS energy: 5.148 (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: 10
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -1027.085911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.085911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.908930 (E_RNA)
where:
Base-Base interactions energy: -733.318
where: short stacking energy: -296.512
Base-Backbone interact. energy: 1.723
local terms energy: -308.313791
where:
bonds (distance) C4'-P energy: -58.400
bonds (distance) P-C4' energy: -68.617
flat angles C4'-P-C4' energy: -65.737
flat angles P-C4'-P energy: -35.795
tors. eta vs tors. theta energy: -79.764
Dist. restrs. and SS energy: 12.823 (S_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: 285
Temperature: 1.350000
Total energy: -852.467146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.467146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.509722 (E_RNA)
where:
Base-Base interactions energy: -604.047
where: short stacking energy: -226.859
Base-Backbone interact. energy: 2.460
local terms energy: -274.923415
where:
bonds (distance) C4'-P energy: -47.097
bonds (distance) P-C4' energy: -56.560
flat angles C4'-P-C4' energy: -69.216
flat angles P-C4'-P energy: -48.255
tors. eta vs tors. theta energy: -53.796
Dist. restrs. and SS energy: 24.043 (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: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1391.766688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.766688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.913959 (E_RNA)
where:
Base-Base interactions energy: -1006.866
where: short stacking energy: -399.386
Base-Backbone interact. energy: -1.190
local terms energy: -384.857171
where:
bonds (distance) C4'-P energy: -66.008
bonds (distance) P-C4' energy: -61.672
flat angles C4'-P-C4' energy: -83.727
flat angles P-C4'-P energy: -59.934
tors. eta vs tors. theta energy: -113.516
Dist. restrs. and SS energy: 1.147 (S_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: -1332.707312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.707312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.797315 (E_RNA)
where:
Base-Base interactions energy: -950.784
where: short stacking energy: -396.830
Base-Backbone interact. energy: 2.278
local terms energy: -386.291025
where:
bonds (distance) C4'-P energy: -73.188
bonds (distance) P-C4' energy: -70.047
flat angles C4'-P-C4' energy: -79.703
flat angles P-C4'-P energy: -50.275
tors. eta vs tors. theta energy: -113.077
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: 3, replica: 4
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1322.480394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.480394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.312492 (E_RNA)
where:
Base-Base interactions energy: -948.334
where: short stacking energy: -387.289
Base-Backbone interact. energy: -0.839
local terms energy: -379.139831
where:
bonds (distance) C4'-P energy: -70.201
bonds (distance) P-C4' energy: -54.633
flat angles C4'-P-C4' energy: -80.527
flat angles P-C4'-P energy: -54.989
tors. eta vs tors. theta energy: -118.790
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: 4, replica: 7
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1277.148997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.148997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.817839 (E_RNA)
where:
Base-Base interactions energy: -926.425
where: short stacking energy: -378.877
Base-Backbone interact. energy: -1.785
local terms energy: -356.607833
where:
bonds (distance) C4'-P energy: -68.132
bonds (distance) P-C4' energy: -69.985
flat angles C4'-P-C4' energy: -73.171
flat angles P-C4'-P energy: -48.529
tors. eta vs tors. theta energy: -96.791
Dist. restrs. and SS energy: 7.669 (S_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: 286
Temperature: 1.100000
Total energy: -1245.342357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.342357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.605746 (E_RNA)
where:
Base-Base interactions energy: -891.425
where: short stacking energy: -343.026
Base-Backbone interact. energy: -1.317
local terms energy: -357.864475
where:
bonds (distance) C4'-P energy: -68.264
bonds (distance) P-C4' energy: -62.971
flat angles C4'-P-C4' energy: -69.887
flat angles P-C4'-P energy: -56.849
tors. eta vs tors. theta energy: -99.893
Dist. restrs. and SS energy: 5.263 (S_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: 286
Temperature: 1.150000
Total energy: -1167.003036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.003036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.783782 (E_RNA)
where:
Base-Base interactions energy: -862.413
where: short stacking energy: -345.735
Base-Backbone interact. energy: -0.937
local terms energy: -312.433701
where:
bonds (distance) C4'-P energy: -61.521
bonds (distance) P-C4' energy: -58.136
flat angles C4'-P-C4' energy: -62.583
flat angles P-C4'-P energy: -44.240
tors. eta vs tors. theta energy: -85.954
Dist. restrs. and SS energy: 8.781 (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: 1
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -1116.813133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.813133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.743906 (E_RNA)
where:
Base-Base interactions energy: -824.609
where: short stacking energy: -314.736
Base-Backbone interact. energy: -1.088
local terms energy: -295.046950
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -55.852
flat angles C4'-P-C4' energy: -67.498
flat angles P-C4'-P energy: -40.949
tors. eta vs tors. theta energy: -73.571
Dist. restrs. and SS energy: 3.931 (S_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: 286
Temperature: 1.250000
Total energy: -1054.874561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.950033 (E_RNA)
where:
Base-Base interactions energy: -767.167
where: short stacking energy: -284.620
Base-Backbone interact. energy: 0.970
local terms energy: -298.753780
where:
bonds (distance) C4'-P energy: -48.520
bonds (distance) P-C4' energy: -59.011
flat angles C4'-P-C4' energy: -67.184
flat angles P-C4'-P energy: -47.148
tors. eta vs tors. theta energy: -76.890
Dist. restrs. and SS energy: 10.075 (S_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: 286
Temperature: 1.300000
Total energy: -1007.985949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.423647 (E_RNA)
where:
Base-Base interactions energy: -737.338
where: short stacking energy: -286.322
Base-Backbone interact. energy: -1.510
local terms energy: -285.575585
where:
bonds (distance) C4'-P energy: -56.524
bonds (distance) P-C4' energy: -51.525
flat angles C4'-P-C4' energy: -61.317
flat angles P-C4'-P energy: -42.762
tors. eta vs tors. theta energy: -73.447
Dist. restrs. and SS energy: 16.438 (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: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -879.716876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.716876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.605697 (E_RNA)
where:
Base-Base interactions energy: -648.271
where: short stacking energy: -258.708
Base-Backbone interact. energy: -0.627
local terms energy: -249.707502
where:
bonds (distance) C4'-P energy: -53.506
bonds (distance) P-C4' energy: -50.411
flat angles C4'-P-C4' energy: -57.662
flat angles P-C4'-P energy: -27.192
tors. eta vs tors. theta energy: -60.936
Dist. restrs. and SS energy: 18.889 (S_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: -1395.128435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.128435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.679810 (E_RNA)
where:
Base-Base interactions energy: -1016.500
where: short stacking energy: -406.206
Base-Backbone interact. energy: -2.231
local terms energy: -377.949064
where:
bonds (distance) C4'-P energy: -63.631
bonds (distance) P-C4' energy: -65.894
flat angles C4'-P-C4' energy: -81.664
flat angles P-C4'-P energy: -52.040
tors. eta vs tors. theta energy: -114.719
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: 2, replica: 4
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1344.024967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.024967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.327348 (E_RNA)
where:
Base-Base interactions energy: -959.851
where: short stacking energy: -390.034
Base-Backbone interact. energy: -2.998
local terms energy: -384.478123
where:
bonds (distance) C4'-P energy: -66.026
bonds (distance) P-C4' energy: -77.697
flat angles C4'-P-C4' energy: -78.293
flat angles P-C4'-P energy: -46.110
tors. eta vs tors. theta energy: -116.352
Dist. restrs. and SS energy: 3.302 (S_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: 287
Temperature: 1.000000
Total energy: -1319.073142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.685605 (E_RNA)
where:
Base-Base interactions energy: -919.115
where: short stacking energy: -392.379
Base-Backbone interact. energy: -2.098
local terms energy: -401.472710
where:
bonds (distance) C4'-P energy: -73.578
bonds (distance) P-C4' energy: -67.579
flat angles C4'-P-C4' energy: -86.579
flat angles P-C4'-P energy: -55.512
tors. eta vs tors. theta energy: -118.225
Dist. restrs. and SS energy: 3.612 (S_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: 287
Temperature: 1.050000
Total energy: -1296.983221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.983221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.705914 (E_RNA)
where:
Base-Base interactions energy: -939.559
where: short stacking energy: -366.998
Base-Backbone interact. energy: -1.946
local terms energy: -361.201201
where:
bonds (distance) C4'-P energy: -64.227
bonds (distance) P-C4' energy: -63.235
flat angles C4'-P-C4' energy: -76.723
flat angles P-C4'-P energy: -57.577
tors. eta vs tors. theta energy: -99.439
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: 5, replica: 9
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1227.883511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.883511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.767928 (E_RNA)
where:
Base-Base interactions energy: -876.786
where: short stacking energy: -344.589
Base-Backbone interact. energy: -1.335
local terms energy: -356.646552
where:
bonds (distance) C4'-P energy: -60.856
bonds (distance) P-C4' energy: -75.932
flat angles C4'-P-C4' energy: -72.899
flat angles P-C4'-P energy: -45.531
tors. eta vs tors. theta energy: -101.429
Dist. restrs. and SS energy: 6.884 (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: 6
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1202.089877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.089877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.484257 (E_RNA)
where:
Base-Base interactions energy: -881.531
where: short stacking energy: -346.659
Base-Backbone interact. energy: -0.967
local terms energy: -327.986467
where:
bonds (distance) C4'-P energy: -67.725
bonds (distance) P-C4' energy: -60.035
flat angles C4'-P-C4' energy: -68.954
flat angles P-C4'-P energy: -43.319
tors. eta vs tors. theta energy: -87.953
Dist. restrs. and SS energy: 8.394 (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: 1
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1144.632129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.632129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.911305 (E_RNA)
where:
Base-Base interactions energy: -835.239
where: short stacking energy: -315.532
Base-Backbone interact. energy: -1.547
local terms energy: -313.125409
where:
bonds (distance) C4'-P energy: -51.404
bonds (distance) P-C4' energy: -71.014
flat angles C4'-P-C4' energy: -66.405
flat angles P-C4'-P energy: -49.811
tors. eta vs tors. theta energy: -74.491
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: 8, replica: 10
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1060.035284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.035284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.983892 (E_RNA)
where:
Base-Base interactions energy: -766.097
where: short stacking energy: -293.338
Base-Backbone interact. energy: 1.431
local terms energy: -300.318526
where:
bonds (distance) C4'-P energy: -52.859
bonds (distance) P-C4' energy: -58.731
flat angles C4'-P-C4' energy: -56.171
flat angles P-C4'-P energy: -44.950
tors. eta vs tors. theta energy: -87.607
Dist. restrs. and SS energy: 4.949 (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: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -1024.199509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.199509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.869453 (E_RNA)
where:
Base-Base interactions energy: -733.400
where: short stacking energy: -283.238
Base-Backbone interact. energy: 0.215
local terms energy: -302.684550
where:
bonds (distance) C4'-P energy: -57.164
bonds (distance) P-C4' energy: -66.108
flat angles C4'-P-C4' energy: -64.519
flat angles P-C4'-P energy: -45.088
tors. eta vs tors. theta energy: -69.805
Dist. restrs. and SS energy: 11.670 (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: 287
Temperature: 1.350000
Total energy: -889.651483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.651483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.376929 (E_RNA)
where:
Base-Base interactions energy: -634.537
where: short stacking energy: -262.382
Base-Backbone interact. energy: -1.667
local terms energy: -272.172918
where:
bonds (distance) C4'-P energy: -56.717
bonds (distance) P-C4' energy: -55.938
flat angles C4'-P-C4' energy: -65.097
flat angles P-C4'-P energy: -29.071
tors. eta vs tors. theta energy: -65.349
Dist. restrs. and SS energy: 18.725 (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: 288
Temperature: 0.900000
Total energy: -1395.602325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.602325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.282924 (E_RNA)
where:
Base-Base interactions energy: -991.982
where: short stacking energy: -401.735
Base-Backbone interact. energy: -1.480
local terms energy: -404.820354
where:
bonds (distance) C4'-P energy: -72.336
bonds (distance) P-C4' energy: -77.396
flat angles C4'-P-C4' energy: -81.361
flat angles P-C4'-P energy: -61.964
tors. eta vs tors. theta energy: -111.762
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: 2, replica: 4
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1344.213686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.213686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.078446 (E_RNA)
where:
Base-Base interactions energy: -955.829
where: short stacking energy: -395.554
Base-Backbone interact. energy: -2.132
local terms energy: -391.117358
where:
bonds (distance) C4'-P energy: -65.028
bonds (distance) P-C4' energy: -79.012
flat angles C4'-P-C4' energy: -84.646
flat angles P-C4'-P energy: -47.989
tors. eta vs tors. theta energy: -114.442
Dist. restrs. and SS energy: 4.865 (S_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: 288
Temperature: 1.000000
Total energy: -1314.337778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.337778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.034666 (E_RNA)
where:
Base-Base interactions energy: -955.964
where: short stacking energy: -361.201
Base-Backbone interact. energy: -0.817
local terms energy: -361.253948
where:
bonds (distance) C4'-P energy: -71.478
bonds (distance) P-C4' energy: -66.147
flat angles C4'-P-C4' energy: -79.929
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -97.469
Dist. restrs. and SS energy: 3.697 (S_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: 288
Temperature: 1.050000
Total energy: -1285.442971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.442971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.235926 (E_RNA)
where:
Base-Base interactions energy: -923.544
where: short stacking energy: -386.136
Base-Backbone interact. energy: -0.154
local terms energy: -365.538202
where:
bonds (distance) C4'-P energy: -57.174
bonds (distance) P-C4' energy: -67.133
flat angles C4'-P-C4' energy: -75.279
flat angles P-C4'-P energy: -50.667
tors. eta vs tors. theta energy: -115.285
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: 5, replica: 9
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1222.183775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.829387 (E_RNA)
where:
Base-Base interactions energy: -874.741
where: short stacking energy: -338.171
Base-Backbone interact. energy: 3.187
local terms energy: -354.276366
where:
bonds (distance) C4'-P energy: -68.086
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -76.484
flat angles P-C4'-P energy: -48.110
tors. eta vs tors. theta energy: -94.317
Dist. restrs. and SS energy: 3.646 (S_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: 288
Temperature: 1.150000
Total energy: -1189.252406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.252406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.397226 (E_RNA)
where:
Base-Base interactions energy: -868.925
where: short stacking energy: -353.821
Base-Backbone interact. energy: -2.367
local terms energy: -331.104879
where:
bonds (distance) C4'-P energy: -50.796
bonds (distance) P-C4' energy: -59.674
flat angles C4'-P-C4' energy: -75.965
flat angles P-C4'-P energy: -49.170
tors. eta vs tors. theta energy: -95.499
Dist. restrs. and SS energy: 13.145 (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: 288
Temperature: 1.200000
Total energy: -1133.315211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.315211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.975199 (E_RNA)
where:
Base-Base interactions energy: -831.087
where: short stacking energy: -321.651
Base-Backbone interact. energy: -0.624
local terms energy: -304.263861
where:
bonds (distance) C4'-P energy: -59.364
bonds (distance) P-C4' energy: -60.706
flat angles C4'-P-C4' energy: -59.662
flat angles P-C4'-P energy: -40.302
tors. eta vs tors. theta energy: -84.230
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: 288
Temperature: 1.250000
Total energy: -1071.110973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.110973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.500426 (E_RNA)
where:
Base-Base interactions energy: -773.882
where: short stacking energy: -298.839
Base-Backbone interact. energy: 0.305
local terms energy: -311.923724
where:
bonds (distance) C4'-P energy: -52.989
bonds (distance) P-C4' energy: -65.549
flat angles C4'-P-C4' energy: -71.453
flat angles P-C4'-P energy: -42.291
tors. eta vs tors. theta energy: -79.642
Dist. restrs. and SS energy: 14.389 (S_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: 288
Temperature: 1.300000
Total energy: -989.947789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.947789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.558789 (E_RNA)
where:
Base-Base interactions energy: -725.029
where: short stacking energy: -272.035
Base-Backbone interact. energy: 5.671
local terms energy: -282.201036
where:
bonds (distance) C4'-P energy: -58.292
bonds (distance) P-C4' energy: -50.038
flat angles C4'-P-C4' energy: -58.819
flat angles P-C4'-P energy: -48.316
tors. eta vs tors. theta energy: -66.735
Dist. restrs. and SS energy: 11.611 (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: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -899.021270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.021270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.774150 (E_RNA)
where:
Base-Base interactions energy: -649.556
where: short stacking energy: -247.601
Base-Backbone interact. energy: -0.014
local terms energy: -269.204324
where:
bonds (distance) C4'-P energy: -51.354
bonds (distance) P-C4' energy: -49.751
flat angles C4'-P-C4' energy: -59.753
flat angles P-C4'-P energy: -41.312
tors. eta vs tors. theta energy: -67.034
Dist. restrs. and SS energy: 19.753 (S_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: -1386.218895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.993732 (E_RNA)
where:
Base-Base interactions energy: -986.781
where: short stacking energy: -405.058
Base-Backbone interact. energy: -0.537
local terms energy: -401.676136
where:
bonds (distance) C4'-P energy: -76.479
bonds (distance) P-C4' energy: -76.585
flat angles C4'-P-C4' energy: -79.215
flat angles P-C4'-P energy: -51.829
tors. eta vs tors. theta energy: -117.568
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: 2, replica: 7
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1336.320940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.320940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.852507 (E_RNA)
where:
Base-Base interactions energy: -959.194
where: short stacking energy: -374.537
Base-Backbone interact. energy: -0.772
local terms energy: -379.886941
where:
bonds (distance) C4'-P energy: -69.831
bonds (distance) P-C4' energy: -68.184
flat angles C4'-P-C4' energy: -81.854
flat angles P-C4'-P energy: -59.023
tors. eta vs tors. theta energy: -100.995
Dist. restrs. and SS energy: 3.532 (S_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: 289
Temperature: 1.000000
Total energy: -1299.584703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.584703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.550288 (E_RNA)
where:
Base-Base interactions energy: -931.872
where: short stacking energy: -373.652
Base-Backbone interact. energy: -0.847
local terms energy: -371.831931
where:
bonds (distance) C4'-P energy: -72.917
bonds (distance) P-C4' energy: -73.122
flat angles C4'-P-C4' energy: -81.654
flat angles P-C4'-P energy: -35.475
tors. eta vs tors. theta energy: -108.665
Dist. restrs. and SS energy: 4.966 (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: 8
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1304.062799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.062799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.168022 (E_RNA)
where:
Base-Base interactions energy: -944.055
where: short stacking energy: -389.265
Base-Backbone interact. energy: 0.465
local terms energy: -362.578112
where:
bonds (distance) C4'-P energy: -51.952
bonds (distance) P-C4' energy: -61.117
flat angles C4'-P-C4' energy: -84.842
flat angles P-C4'-P energy: -55.592
tors. eta vs tors. theta energy: -109.076
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: 5, replica: 9
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1244.926407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.926407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.457008 (E_RNA)
where:
Base-Base interactions energy: -887.022
where: short stacking energy: -358.517
Base-Backbone interact. energy: -0.079
local terms energy: -362.356080
where:
bonds (distance) C4'-P energy: -67.679
bonds (distance) P-C4' energy: -64.754
flat angles C4'-P-C4' energy: -78.521
flat angles P-C4'-P energy: -44.401
tors. eta vs tors. theta energy: -107.001
Dist. restrs. and SS energy: 4.531 (S_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: -1172.213950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.213950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.297602 (E_RNA)
where:
Base-Base interactions energy: -843.454
where: short stacking energy: -322.400
Base-Backbone interact. energy: -0.531
local terms energy: -331.312723
where:
bonds (distance) C4'-P energy: -57.540
bonds (distance) P-C4' energy: -69.681
flat angles C4'-P-C4' energy: -69.592
flat angles P-C4'-P energy: -51.585
tors. eta vs tors. theta energy: -82.915
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: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -1153.977817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.814630 (E_RNA)
where:
Base-Base interactions energy: -849.750
where: short stacking energy: -333.896
Base-Backbone interact. energy: -0.826
local terms energy: -311.238335
where:
bonds (distance) C4'-P energy: -57.291
bonds (distance) P-C4' energy: -45.874
flat angles C4'-P-C4' energy: -73.894
flat angles P-C4'-P energy: -42.474
tors. eta vs tors. theta energy: -91.704
Dist. restrs. and SS energy: 7.837 (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: 10
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -1060.729680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.729680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.470176 (E_RNA)
where:
Base-Base interactions energy: -771.430
where: short stacking energy: -307.562
Base-Backbone interact. energy: -0.349
local terms energy: -298.691128
where:
bonds (distance) C4'-P energy: -57.528
bonds (distance) P-C4' energy: -60.685
flat angles C4'-P-C4' energy: -58.356
flat angles P-C4'-P energy: -31.767
tors. eta vs tors. theta energy: -90.356
Dist. restrs. and SS energy: 9.740 (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: 2
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -1006.410924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.410924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.679693 (E_RNA)
where:
Base-Base interactions energy: -732.523
where: short stacking energy: -282.170
Base-Backbone interact. energy: 3.420
local terms energy: -289.576436
where:
bonds (distance) C4'-P energy: -52.819
bonds (distance) P-C4' energy: -62.964
flat angles C4'-P-C4' energy: -59.398
flat angles P-C4'-P energy: -47.070
tors. eta vs tors. theta energy: -67.326
Dist. restrs. and SS energy: 12.269 (S_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: 289
Temperature: 1.350000
Total energy: -912.068248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.068248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.691898 (E_RNA)
where:
Base-Base interactions energy: -664.175
where: short stacking energy: -225.849
Base-Backbone interact. energy: 1.559
local terms energy: -269.076550
where:
bonds (distance) C4'-P energy: -58.190
bonds (distance) P-C4' energy: -57.460
flat angles C4'-P-C4' energy: -60.277
flat angles P-C4'-P energy: -33.276
tors. eta vs tors. theta energy: -59.873
Dist. restrs. and SS energy: 19.624 (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: 5
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1392.354110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.354110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.067385 (E_RNA)
where:
Base-Base interactions energy: -997.784
where: short stacking energy: -406.791
Base-Backbone interact. energy: -1.433
local terms energy: -395.850624
where:
bonds (distance) C4'-P energy: -73.167
bonds (distance) P-C4' energy: -70.418
flat angles C4'-P-C4' energy: -79.709
flat angles P-C4'-P energy: -54.682
tors. eta vs tors. theta energy: -117.874
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: 290
Temperature: 0.950000
Total energy: -1342.830243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.830243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.746320 (E_RNA)
where:
Base-Base interactions energy: -972.209
where: short stacking energy: -366.372
Base-Backbone interact. energy: 3.878
local terms energy: -376.415851
where:
bonds (distance) C4'-P energy: -70.110
bonds (distance) P-C4' energy: -76.779
flat angles C4'-P-C4' energy: -73.398
flat angles P-C4'-P energy: -61.291
tors. eta vs tors. theta energy: -94.838
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: 3, replica: 4
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1317.539680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.539680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.486424 (E_RNA)
where:
Base-Base interactions energy: -945.763
where: short stacking energy: -374.439
Base-Backbone interact. energy: -2.645
local terms energy: -374.078589
where:
bonds (distance) C4'-P energy: -71.388
bonds (distance) P-C4' energy: -64.820
flat angles C4'-P-C4' energy: -78.910
flat angles P-C4'-P energy: -50.665
tors. eta vs tors. theta energy: -108.295
Dist. restrs. and SS energy: 4.947 (S_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: 290
Temperature: 1.050000
Total energy: -1297.551870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.551870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.991868 (E_RNA)
where:
Base-Base interactions energy: -932.973
where: short stacking energy: -380.569
Base-Backbone interact. energy: 1.529
local terms energy: -368.547459
where:
bonds (distance) C4'-P energy: -64.216
bonds (distance) P-C4' energy: -67.073
flat angles C4'-P-C4' energy: -77.053
flat angles P-C4'-P energy: -53.207
tors. eta vs tors. theta energy: -106.997
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: 1
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1201.322428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.322428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.215523 (E_RNA)
where:
Base-Base interactions energy: -867.700
where: short stacking energy: -331.814
Base-Backbone interact. energy: -0.417
local terms energy: -336.098478
where:
bonds (distance) C4'-P energy: -65.274
bonds (distance) P-C4' energy: -56.653
flat angles C4'-P-C4' energy: -72.880
flat angles P-C4'-P energy: -51.585
tors. eta vs tors. theta energy: -89.707
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: 6, replica: 9
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1204.461516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.461516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.814769 (E_RNA)
where:
Base-Base interactions energy: -863.634
where: short stacking energy: -332.035
Base-Backbone interact. energy: -1.142
local terms energy: -344.039201
where:
bonds (distance) C4'-P energy: -63.848
bonds (distance) P-C4' energy: -66.882
flat angles C4'-P-C4' energy: -74.041
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -88.136
Dist. restrs. and SS energy: 4.353 (S_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: 290
Temperature: 1.200000
Total energy: -1144.331905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.331905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.520163 (E_RNA)
where:
Base-Base interactions energy: -823.270
where: short stacking energy: -332.295
Base-Backbone interact. energy: -3.435
local terms energy: -325.814469
where:
bonds (distance) C4'-P energy: -58.933
bonds (distance) P-C4' energy: -61.941
flat angles C4'-P-C4' energy: -72.198
flat angles P-C4'-P energy: -47.668
tors. eta vs tors. theta energy: -85.074
Dist. restrs. and SS energy: 8.188 (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: 10
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -1069.705055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.705055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.282064 (E_RNA)
where:
Base-Base interactions energy: -781.292
where: short stacking energy: -311.694
Base-Backbone interact. energy: 0.959
local terms energy: -299.948854
where:
bonds (distance) C4'-P energy: -53.287
bonds (distance) P-C4' energy: -57.862
flat angles C4'-P-C4' energy: -67.893
flat angles P-C4'-P energy: -38.504
tors. eta vs tors. theta energy: -82.403
Dist. restrs. and SS energy: 10.577 (S_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: 290
Temperature: 1.300000
Total energy: -1041.068753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.068753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.723098 (E_RNA)
where:
Base-Base interactions energy: -764.403
where: short stacking energy: -278.870
Base-Backbone interact. energy: 2.503
local terms energy: -289.823119
where:
bonds (distance) C4'-P energy: -50.932
bonds (distance) P-C4' energy: -59.353
flat angles C4'-P-C4' energy: -64.194
flat angles P-C4'-P energy: -40.992
tors. eta vs tors. theta energy: -74.352
Dist. restrs. and SS energy: 10.654 (S_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: 290
Temperature: 1.350000
Total energy: -945.871416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.871416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.604833 (E_RNA)
where:
Base-Base interactions energy: -687.744
where: short stacking energy: -260.587
Base-Backbone interact. energy: 1.223
local terms energy: -277.084110
where:
bonds (distance) C4'-P energy: -53.763
bonds (distance) P-C4' energy: -52.050
flat angles C4'-P-C4' energy: -69.568
flat angles P-C4'-P energy: -34.384
tors. eta vs tors. theta energy: -67.319
Dist. restrs. and SS energy: 17.733 (S_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: -1405.394546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.623622 (E_RNA)
where:
Base-Base interactions energy: -1004.225
where: short stacking energy: -407.479
Base-Backbone interact. energy: -0.518
local terms energy: -402.880415
where:
bonds (distance) C4'-P energy: -74.845
bonds (distance) P-C4' energy: -79.900
flat angles C4'-P-C4' energy: -80.380
flat angles P-C4'-P energy: -53.590
tors. eta vs tors. theta energy: -114.166
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: 2, replica: 4
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1317.420333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.420333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.976769 (E_RNA)
where:
Base-Base interactions energy: -965.708
where: short stacking energy: -378.213
Base-Backbone interact. energy: 0.521
local terms energy: -355.789531
where:
bonds (distance) C4'-P energy: -70.983
bonds (distance) P-C4' energy: -66.949
flat angles C4'-P-C4' energy: -69.864
flat angles P-C4'-P energy: -41.337
tors. eta vs tors. theta energy: -106.657
Dist. restrs. and SS energy: 3.556 (S_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: 291
Temperature: 1.000000
Total energy: -1330.303764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.303764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.762574 (E_RNA)
where:
Base-Base interactions energy: -976.835
where: short stacking energy: -359.848
Base-Backbone interact. energy: -1.879
local terms energy: -354.048602
where:
bonds (distance) C4'-P energy: -64.163
bonds (distance) P-C4' energy: -57.987
flat angles C4'-P-C4' energy: -78.921
flat angles P-C4'-P energy: -52.636
tors. eta vs tors. theta energy: -100.343
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: 4, replica: 8
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1302.871597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.871597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.802080 (E_RNA)
where:
Base-Base interactions energy: -914.203
where: short stacking energy: -381.816
Base-Backbone interact. energy: -1.230
local terms energy: -390.368857
where:
bonds (distance) C4'-P energy: -70.638
bonds (distance) P-C4' energy: -78.140
flat angles C4'-P-C4' energy: -75.754
flat angles P-C4'-P energy: -56.586
tors. eta vs tors. theta energy: -109.252
Dist. restrs. and SS energy: 2.930 (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: 1
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1172.097239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.097239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.417184 (E_RNA)
where:
Base-Base interactions energy: -834.866
where: short stacking energy: -326.664
Base-Backbone interact. energy: -0.687
local terms energy: -339.864030
where:
bonds (distance) C4'-P energy: -62.413
bonds (distance) P-C4' energy: -65.889
flat angles C4'-P-C4' energy: -72.411
flat angles P-C4'-P energy: -55.003
tors. eta vs tors. theta energy: -84.148
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: 6, replica: 9
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1222.643646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.643646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.168712 (E_RNA)
where:
Base-Base interactions energy: -882.181
where: short stacking energy: -360.593
Base-Backbone interact. energy: -1.435
local terms energy: -343.552686
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -72.518
flat angles C4'-P-C4' energy: -69.438
flat angles P-C4'-P energy: -45.925
tors. eta vs tors. theta energy: -101.645
Dist. restrs. and SS energy: 4.525 (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: 6
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1140.912611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.912611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.471197 (E_RNA)
where:
Base-Base interactions energy: -830.578
where: short stacking energy: -334.352
Base-Backbone interact. energy: 1.483
local terms energy: -319.375882
where:
bonds (distance) C4'-P energy: -66.228
bonds (distance) P-C4' energy: -63.530
flat angles C4'-P-C4' energy: -69.944
flat angles P-C4'-P energy: -34.400
tors. eta vs tors. theta energy: -85.274
Dist. restrs. and SS energy: 7.559 (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: 10
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -1075.886382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.886382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.870524 (E_RNA)
where:
Base-Base interactions energy: -757.859
where: short stacking energy: -314.720
Base-Backbone interact. energy: -1.854
local terms energy: -331.156808
where:
bonds (distance) C4'-P energy: -49.125
bonds (distance) P-C4' energy: -62.027
flat angles C4'-P-C4' energy: -74.105
flat angles P-C4'-P energy: -55.400
tors. eta vs tors. theta energy: -90.499
Dist. restrs. and SS energy: 14.984 (S_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: 291
Temperature: 1.300000
Total energy: -1043.383987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.383987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.758271 (E_RNA)
where:
Base-Base interactions energy: -759.620
where: short stacking energy: -286.378
Base-Backbone interact. energy: 3.334
local terms energy: -294.471969
where:
bonds (distance) C4'-P energy: -60.043
bonds (distance) P-C4' energy: -58.702
flat angles C4'-P-C4' energy: -66.195
flat angles P-C4'-P energy: -34.306
tors. eta vs tors. theta energy: -75.226
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: 10, replica: 3
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -986.691896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.691896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.451813 (E_RNA)
where:
Base-Base interactions energy: -721.911
where: short stacking energy: -277.538
Base-Backbone interact. energy: -1.222
local terms energy: -277.318879
where:
bonds (distance) C4'-P energy: -55.354
bonds (distance) P-C4' energy: -51.525
flat angles C4'-P-C4' energy: -71.933
flat angles P-C4'-P energy: -30.819
tors. eta vs tors. theta energy: -67.687
Dist. restrs. and SS energy: 13.760 (S_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: 292
Temperature: 0.900000
Total energy: -1384.395973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.395973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.618219 (E_RNA)
where:
Base-Base interactions energy: -991.163
where: short stacking energy: -413.335
Base-Backbone interact. energy: -1.206
local terms energy: -394.248683
where:
bonds (distance) C4'-P energy: -63.852
bonds (distance) P-C4' energy: -70.113
flat angles C4'-P-C4' energy: -87.711
flat angles P-C4'-P energy: -56.991
tors. eta vs tors. theta energy: -115.582
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: 2, replica: 4
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1318.387406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.387406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.796094 (E_RNA)
where:
Base-Base interactions energy: -927.226
where: short stacking energy: -377.380
Base-Backbone interact. energy: 2.304
local terms energy: -397.874788
where:
bonds (distance) C4'-P energy: -68.637
bonds (distance) P-C4' energy: -84.270
flat angles C4'-P-C4' energy: -73.525
flat angles P-C4'-P energy: -58.363
tors. eta vs tors. theta energy: -113.079
Dist. restrs. and SS energy: 4.409 (S_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: 292
Temperature: 1.000000
Total energy: -1334.803883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.803883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.562012 (E_RNA)
where:
Base-Base interactions energy: -976.905
where: short stacking energy: -374.724
Base-Backbone interact. energy: 1.290
local terms energy: -363.947307
where:
bonds (distance) C4'-P energy: -61.540
bonds (distance) P-C4' energy: -66.634
flat angles C4'-P-C4' energy: -74.615
flat angles P-C4'-P energy: -55.194
tors. eta vs tors. theta energy: -105.964
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: 4, replica: 8
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1268.324572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.324572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.427952 (E_RNA)
where:
Base-Base interactions energy: -911.949
where: short stacking energy: -373.270
Base-Backbone interact. energy: 2.214
local terms energy: -360.693782
where:
bonds (distance) C4'-P energy: -65.775
bonds (distance) P-C4' energy: -62.438
flat angles C4'-P-C4' energy: -75.154
flat angles P-C4'-P energy: -51.990
tors. eta vs tors. theta energy: -105.336
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: 9
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1251.015560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.015560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.546559 (E_RNA)
where:
Base-Base interactions energy: -907.800
where: short stacking energy: -357.022
Base-Backbone interact. energy: -0.800
local terms energy: -346.946496
where:
bonds (distance) C4'-P energy: -60.710
bonds (distance) P-C4' energy: -64.661
flat angles C4'-P-C4' energy: -80.672
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -97.650
Dist. restrs. and SS energy: 4.531 (S_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: -1149.579596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.579596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.253258 (E_RNA)
where:
Base-Base interactions energy: -829.035
where: short stacking energy: -305.580
Base-Backbone interact. energy: 1.891
local terms energy: -327.109503
where:
bonds (distance) C4'-P energy: -64.589
bonds (distance) P-C4' energy: -66.975
flat angles C4'-P-C4' energy: -64.005
flat angles P-C4'-P energy: -50.962
tors. eta vs tors. theta energy: -80.578
Dist. restrs. and SS energy: 4.674 (S_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: 292
Temperature: 1.200000
Total energy: -1177.196573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.196573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.294617 (E_RNA)
where:
Base-Base interactions energy: -864.585
where: short stacking energy: -322.981
Base-Backbone interact. energy: 8.589
local terms energy: -326.298249
where:
bonds (distance) C4'-P energy: -59.403
bonds (distance) P-C4' energy: -57.186
flat angles C4'-P-C4' energy: -72.324
flat angles P-C4'-P energy: -46.918
tors. eta vs tors. theta energy: -90.468
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: 8, replica: 10
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1096.631130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.631130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.394153 (E_RNA)
where:
Base-Base interactions energy: -779.458
where: short stacking energy: -296.668
Base-Backbone interact. energy: -2.448
local terms energy: -321.488124
where:
bonds (distance) C4'-P energy: -65.780
bonds (distance) P-C4' energy: -62.247
flat angles C4'-P-C4' energy: -67.001
flat angles P-C4'-P energy: -44.671
tors. eta vs tors. theta energy: -81.788
Dist. restrs. and SS energy: 6.763 (S_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: -1010.374658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.374658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.483815 (E_RNA)
where:
Base-Base interactions energy: -761.324
where: short stacking energy: -303.452
Base-Backbone interact. energy: 2.091
local terms energy: -260.251338
where:
bonds (distance) C4'-P energy: -40.409
bonds (distance) P-C4' energy: -55.383
flat angles C4'-P-C4' energy: -50.414
flat angles P-C4'-P energy: -40.512
tors. eta vs tors. theta energy: -73.534
Dist. restrs. and SS energy: 9.109 (S_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: -970.140280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.140280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.486205 (E_RNA)
where:
Base-Base interactions energy: -717.074
where: short stacking energy: -268.662
Base-Backbone interact. energy: 2.913
local terms energy: -269.325976
where:
bonds (distance) C4'-P energy: -49.381
bonds (distance) P-C4' energy: -64.094
flat angles C4'-P-C4' energy: -57.654
flat angles P-C4'-P energy: -36.155
tors. eta vs tors. theta energy: -62.042
Dist. restrs. and SS energy: 13.346 (S_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: 293
Temperature: 0.900000
Total energy: -1402.521227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.521227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.412277 (E_RNA)
where:
Base-Base interactions energy: -996.958
where: short stacking energy: -422.530
Base-Backbone interact. energy: -0.279
local terms energy: -408.175083
where:
bonds (distance) C4'-P energy: -78.393
bonds (distance) P-C4' energy: -74.760
flat angles C4'-P-C4' energy: -82.927
flat angles P-C4'-P energy: -55.732
tors. eta vs tors. theta energy: -116.362
Dist. restrs. and SS energy: 2.891 (S_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: 293
Temperature: 0.950000
Total energy: -1339.231331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.231331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.514175 (E_RNA)
where:
Base-Base interactions energy: -942.079
where: short stacking energy: -396.744
Base-Backbone interact. energy: -1.637
local terms energy: -399.797447
where:
bonds (distance) C4'-P energy: -82.023
bonds (distance) P-C4' energy: -63.399
flat angles C4'-P-C4' energy: -85.381
flat angles P-C4'-P energy: -53.940
tors. eta vs tors. theta energy: -115.055
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: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1324.076317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.076317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.317970 (E_RNA)
where:
Base-Base interactions energy: -963.817
where: short stacking energy: -364.112
Base-Backbone interact. energy: 1.763
local terms energy: -365.263715
where:
bonds (distance) C4'-P energy: -76.114
bonds (distance) P-C4' energy: -70.971
flat angles C4'-P-C4' energy: -75.050
flat angles P-C4'-P energy: -51.455
tors. eta vs tors. theta energy: -91.673
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: 4, replica: 9
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1272.699412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.699412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.435123 (E_RNA)
where:
Base-Base interactions energy: -910.118
where: short stacking energy: -376.346
Base-Backbone interact. energy: -1.609
local terms energy: -363.708896
where:
bonds (distance) C4'-P energy: -70.977
bonds (distance) P-C4' energy: -62.779
flat angles C4'-P-C4' energy: -83.340
flat angles P-C4'-P energy: -39.349
tors. eta vs tors. theta energy: -107.264
Dist. restrs. and SS energy: 2.736 (S_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: 293
Temperature: 1.100000
Total energy: -1285.003493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.003493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.000908 (E_RNA)
where:
Base-Base interactions energy: -922.885
where: short stacking energy: -377.558
Base-Backbone interact. energy: 0.738
local terms energy: -367.854440
where:
bonds (distance) C4'-P energy: -69.021
bonds (distance) P-C4' energy: -63.355
flat angles C4'-P-C4' energy: -76.175
flat angles P-C4'-P energy: -50.246
tors. eta vs tors. theta energy: -109.058
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: 6, replica: 6
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1213.020444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.020444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.205397 (E_RNA)
where:
Base-Base interactions energy: -871.516
where: short stacking energy: -356.120
Base-Backbone interact. energy: -1.522
local terms energy: -347.167340
where:
bonds (distance) C4'-P energy: -62.701
bonds (distance) P-C4' energy: -70.363
flat angles C4'-P-C4' energy: -70.037
flat angles P-C4'-P energy: -48.295
tors. eta vs tors. theta energy: -95.773
Dist. restrs. and SS energy: 7.185 (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: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -1126.386991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.386991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.032276 (E_RNA)
where:
Base-Base interactions energy: -813.052
where: short stacking energy: -310.663
Base-Backbone interact. energy: -2.575
local terms energy: -314.405324
where:
bonds (distance) C4'-P energy: -48.347
bonds (distance) P-C4' energy: -72.635
flat angles C4'-P-C4' energy: -70.793
flat angles P-C4'-P energy: -38.021
tors. eta vs tors. theta energy: -84.609
Dist. restrs. and SS energy: 3.645 (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: 10
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -1086.087223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.087223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.098684 (E_RNA)
where:
Base-Base interactions energy: -775.393
where: short stacking energy: -316.480
Base-Backbone interact. energy: -0.374
local terms energy: -318.332368
where:
bonds (distance) C4'-P energy: -56.489
bonds (distance) P-C4' energy: -65.629
flat angles C4'-P-C4' energy: -65.163
flat angles P-C4'-P energy: -44.814
tors. eta vs tors. theta energy: -86.238
Dist. restrs. and SS energy: 8.011 (S_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: 293
Temperature: 1.300000
Total energy: -1006.514518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.514518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.402965 (E_RNA)
where:
Base-Base interactions energy: -712.293
where: short stacking energy: -283.506
Base-Backbone interact. energy: 1.158
local terms energy: -306.267686
where:
bonds (distance) C4'-P energy: -58.720
bonds (distance) P-C4' energy: -62.874
flat angles C4'-P-C4' energy: -74.694
flat angles P-C4'-P energy: -45.484
tors. eta vs tors. theta energy: -64.496
Dist. restrs. and SS energy: 10.888 (S_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: -993.456438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.456438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.012281 (E_RNA)
where:
Base-Base interactions energy: -720.321
where: short stacking energy: -268.777
Base-Backbone interact. energy: 0.519
local terms energy: -283.210185
where:
bonds (distance) C4'-P energy: -51.332
bonds (distance) P-C4' energy: -54.977
flat angles C4'-P-C4' energy: -65.245
flat angles P-C4'-P energy: -44.120
tors. eta vs tors. theta energy: -67.537
Dist. restrs. and SS energy: 9.556 (S_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: 294
Temperature: 0.900000
Total energy: -1387.039665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.039665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.395597 (E_RNA)
where:
Base-Base interactions energy: -992.719
where: short stacking energy: -415.752
Base-Backbone interact. energy: -0.714
local terms energy: -394.963063
where:
bonds (distance) C4'-P energy: -70.540
bonds (distance) P-C4' energy: -72.839
flat angles C4'-P-C4' energy: -86.208
flat angles P-C4'-P energy: -46.773
tors. eta vs tors. theta energy: -118.604
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: 4
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1323.026107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.026107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.319375 (E_RNA)
where:
Base-Base interactions energy: -959.532
where: short stacking energy: -374.072
Base-Backbone interact. energy: -0.311
local terms energy: -366.476750
where:
bonds (distance) C4'-P energy: -57.582
bonds (distance) P-C4' energy: -68.440
flat angles C4'-P-C4' energy: -81.750
flat angles P-C4'-P energy: -54.976
tors. eta vs tors. theta energy: -103.728
Dist. restrs. and SS energy: 3.293 (S_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: 294
Temperature: 1.000000
Total energy: -1338.152305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.152305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.551688 (E_RNA)
where:
Base-Base interactions energy: -967.619
where: short stacking energy: -366.169
Base-Backbone interact. energy: -1.535
local terms energy: -371.398174
where:
bonds (distance) C4'-P energy: -67.208
bonds (distance) P-C4' energy: -69.106
flat angles C4'-P-C4' energy: -78.608
flat angles P-C4'-P energy: -57.392
tors. eta vs tors. theta energy: -99.083
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: 9
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1269.399421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.399421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.155996 (E_RNA)
where:
Base-Base interactions energy: -903.951
where: short stacking energy: -373.244
Base-Backbone interact. energy: -1.856
local terms energy: -367.348650
where:
bonds (distance) C4'-P energy: -69.377
bonds (distance) P-C4' energy: -71.194
flat angles C4'-P-C4' energy: -75.649
flat angles P-C4'-P energy: -46.471
tors. eta vs tors. theta energy: -104.658
Dist. restrs. and SS energy: 3.757 (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: 6
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1229.307582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.307582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.779076 (E_RNA)
where:
Base-Base interactions energy: -895.119
where: short stacking energy: -368.805
Base-Backbone interact. energy: 1.464
local terms energy: -344.124221
where:
bonds (distance) C4'-P energy: -62.859
bonds (distance) P-C4' energy: -61.356
flat angles C4'-P-C4' energy: -75.090
flat angles P-C4'-P energy: -39.256
tors. eta vs tors. theta energy: -105.563
Dist. restrs. and SS energy: 8.471 (S_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: 294
Temperature: 1.150000
Total energy: -1248.179409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.179409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.489670 (E_RNA)
where:
Base-Base interactions energy: -906.267
where: short stacking energy: -377.902
Base-Backbone interact. energy: 0.752
local terms energy: -346.974641
where:
bonds (distance) C4'-P energy: -55.269
bonds (distance) P-C4' energy: -63.878
flat angles C4'-P-C4' energy: -77.709
flat angles P-C4'-P energy: -49.190
tors. eta vs tors. theta energy: -100.929
Dist. restrs. and SS energy: 4.310 (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: 1
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -1120.172436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.850255 (E_RNA)
where:
Base-Base interactions energy: -817.312
where: short stacking energy: -297.716
Base-Backbone interact. energy: -0.852
local terms energy: -306.685777
where:
bonds (distance) C4'-P energy: -55.092
bonds (distance) P-C4' energy: -63.266
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -53.293
tors. eta vs tors. theta energy: -73.660
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: 8, replica: 10
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1106.540735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.540735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.452157 (E_RNA)
where:
Base-Base interactions energy: -810.916
where: short stacking energy: -303.370
Base-Backbone interact. energy: -2.178
local terms energy: -299.357808
where:
bonds (distance) C4'-P energy: -37.985
bonds (distance) P-C4' energy: -61.749
flat angles C4'-P-C4' energy: -69.237
flat angles P-C4'-P energy: -37.619
tors. eta vs tors. theta energy: -92.768
Dist. restrs. and SS energy: 5.911 (S_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: 294
Temperature: 1.300000
Total energy: -981.014560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.014560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.343730 (E_RNA)
where:
Base-Base interactions energy: -713.677
where: short stacking energy: -260.926
Base-Backbone interact. energy: 0.682
local terms energy: -280.348121
where:
bonds (distance) C4'-P energy: -50.477
bonds (distance) P-C4' energy: -67.063
flat angles C4'-P-C4' energy: -60.696
flat angles P-C4'-P energy: -40.661
tors. eta vs tors. theta energy: -61.450
Dist. restrs. and SS energy: 12.329 (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: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -941.578628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.578628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.805178 (E_RNA)
where:
Base-Base interactions energy: -715.664
where: short stacking energy: -272.179
Base-Backbone interact. energy: 0.097
local terms energy: -241.238274
where:
bonds (distance) C4'-P energy: -55.525
bonds (distance) P-C4' energy: -45.251
flat angles C4'-P-C4' energy: -53.385
flat angles P-C4'-P energy: -29.160
tors. eta vs tors. theta energy: -57.917
Dist. restrs. and SS energy: 15.227 (S_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: 295
Temperature: 0.900000
Total energy: -1386.429784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.429784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.209984 (E_RNA)
where:
Base-Base interactions energy: -985.352
where: short stacking energy: -407.358
Base-Backbone interact. energy: -0.751
local terms energy: -403.107379
where:
bonds (distance) C4'-P energy: -78.059
bonds (distance) P-C4' energy: -71.772
flat angles C4'-P-C4' energy: -88.907
flat angles P-C4'-P energy: -50.913
tors. eta vs tors. theta energy: -113.457
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: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1336.897005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.897005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.538033 (E_RNA)
where:
Base-Base interactions energy: -961.881
where: short stacking energy: -348.730
Base-Backbone interact. energy: -0.921
local terms energy: -376.735852
where:
bonds (distance) C4'-P energy: -75.319
bonds (distance) P-C4' energy: -67.194
flat angles C4'-P-C4' energy: -85.918
flat angles P-C4'-P energy: -51.064
tors. eta vs tors. theta energy: -97.240
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: 3, replica: 4
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1299.911635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.672149 (E_RNA)
where:
Base-Base interactions energy: -928.692
where: short stacking energy: -390.568
Base-Backbone interact. energy: -1.880
local terms energy: -375.099771
where:
bonds (distance) C4'-P energy: -69.276
bonds (distance) P-C4' energy: -70.668
flat angles C4'-P-C4' energy: -78.022
flat angles P-C4'-P energy: -50.930
tors. eta vs tors. theta energy: -106.205
Dist. restrs. and SS energy: 5.761 (S_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: 295
Temperature: 1.050000
Total energy: -1256.935334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.935334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.782241 (E_RNA)
where:
Base-Base interactions energy: -910.280
where: short stacking energy: -354.048
Base-Backbone interact. energy: 5.460
local terms energy: -358.962523
where:
bonds (distance) C4'-P energy: -65.780
bonds (distance) P-C4' energy: -78.032
flat angles C4'-P-C4' energy: -76.527
flat angles P-C4'-P energy: -40.642
tors. eta vs tors. theta energy: -97.982
Dist. restrs. and SS energy: 6.847 (S_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: 295
Temperature: 1.100000
Total energy: -1245.744050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.744050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.179467 (E_RNA)
where:
Base-Base interactions energy: -894.429
where: short stacking energy: -362.915
Base-Backbone interact. energy: 1.351
local terms energy: -356.100943
where:
bonds (distance) C4'-P energy: -62.005
bonds (distance) P-C4' energy: -63.159
flat angles C4'-P-C4' energy: -71.597
flat angles P-C4'-P energy: -57.342
tors. eta vs tors. theta energy: -101.998
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: 6, replica: 8
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1227.146233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.146233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.794035 (E_RNA)
where:
Base-Base interactions energy: -883.429
where: short stacking energy: -348.459
Base-Backbone interact. energy: 9.449
local terms energy: -356.813837
where:
bonds (distance) C4'-P energy: -64.268
bonds (distance) P-C4' energy: -69.425
flat angles C4'-P-C4' energy: -76.208
flat angles P-C4'-P energy: -47.451
tors. eta vs tors. theta energy: -99.462
Dist. restrs. and SS energy: 3.648 (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: 1
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1125.752950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.752950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.410515 (E_RNA)
where:
Base-Base interactions energy: -793.402
where: short stacking energy: -304.106
Base-Backbone interact. energy: -2.047
local terms energy: -336.961562
where:
bonds (distance) C4'-P energy: -60.329
bonds (distance) P-C4' energy: -66.120
flat angles C4'-P-C4' energy: -77.255
flat angles P-C4'-P energy: -49.788
tors. eta vs tors. theta energy: -83.469
Dist. restrs. and SS energy: 6.658 (S_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: 295
Temperature: 1.250000
Total energy: -1104.124285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.124285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.207573 (E_RNA)
where:
Base-Base interactions energy: -801.515
where: short stacking energy: -318.195
Base-Backbone interact. energy: 4.655
local terms energy: -320.347024
where:
bonds (distance) C4'-P energy: -49.679
bonds (distance) P-C4' energy: -71.983
flat angles C4'-P-C4' energy: -72.413
flat angles P-C4'-P energy: -38.557
tors. eta vs tors. theta energy: -87.714
Dist. restrs. and SS energy: 13.083 (S_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: 295
Temperature: 1.300000
Total energy: -1011.921575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.921575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.667558 (E_RNA)
where:
Base-Base interactions energy: -731.507
where: short stacking energy: -271.839
Base-Backbone interact. energy: 0.231
local terms energy: -294.391427
where:
bonds (distance) C4'-P energy: -48.888
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -62.427
flat angles P-C4'-P energy: -43.528
tors. eta vs tors. theta energy: -71.656
Dist. restrs. and SS energy: 13.746 (S_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: -943.925170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.925170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.374705 (E_RNA)
where:
Base-Base interactions energy: -691.409
where: short stacking energy: -278.344
Base-Backbone interact. energy: -2.169
local terms energy: -271.795819
where:
bonds (distance) C4'-P energy: -40.816
bonds (distance) P-C4' energy: -51.362
flat angles C4'-P-C4' energy: -55.114
flat angles P-C4'-P energy: -46.683
tors. eta vs tors. theta energy: -77.821
Dist. restrs. and SS energy: 21.450 (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: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1403.733622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.733622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.232021 (E_RNA)
where:
Base-Base interactions energy: -988.087
where: short stacking energy: -404.687
Base-Backbone interact. energy: -1.188
local terms energy: -417.956826
where:
bonds (distance) C4'-P energy: -75.863
bonds (distance) P-C4' energy: -74.610
flat angles C4'-P-C4' energy: -86.236
flat angles P-C4'-P energy: -61.283
tors. eta vs tors. theta energy: -119.965
Dist. restrs. and SS energy: 3.498 (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: 296
Temperature: 0.950000
Total energy: -1339.651195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.651195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.733847 (E_RNA)
where:
Base-Base interactions energy: -983.794
where: short stacking energy: -368.463
Base-Backbone interact. energy: -0.282
local terms energy: -358.658240
where:
bonds (distance) C4'-P energy: -62.312
bonds (distance) P-C4' energy: -58.998
flat angles C4'-P-C4' energy: -87.624
flat angles P-C4'-P energy: -53.408
tors. eta vs tors. theta energy: -96.316
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: 4
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1291.109749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.109749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.731355 (E_RNA)
where:
Base-Base interactions energy: -917.952
where: short stacking energy: -362.901
Base-Backbone interact. energy: -1.084
local terms energy: -376.694760
where:
bonds (distance) C4'-P energy: -60.397
bonds (distance) P-C4' energy: -69.866
flat angles C4'-P-C4' energy: -85.246
flat angles P-C4'-P energy: -53.878
tors. eta vs tors. theta energy: -107.307
Dist. restrs. and SS energy: 4.622 (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: 296
Temperature: 1.050000
Total energy: -1240.593772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.593772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.821642 (E_RNA)
where:
Base-Base interactions energy: -911.546
where: short stacking energy: -375.766
Base-Backbone interact. energy: -0.593
local terms energy: -341.682858
where:
bonds (distance) C4'-P energy: -57.572
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -74.709
flat angles P-C4'-P energy: -53.099
tors. eta vs tors. theta energy: -92.744
Dist. restrs. and SS energy: 13.228 (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: 8
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1264.237455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.237455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.066600 (E_RNA)
where:
Base-Base interactions energy: -908.658
where: short stacking energy: -357.527
Base-Backbone interact. energy: 0.208
local terms energy: -358.616564
where:
bonds (distance) C4'-P energy: -63.448
bonds (distance) P-C4' energy: -62.267
flat angles C4'-P-C4' energy: -76.340
flat angles P-C4'-P energy: -51.492
tors. eta vs tors. theta energy: -105.069
Dist. restrs. and SS energy: 2.829 (S_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: -1209.475245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.475245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.027547 (E_RNA)
where:
Base-Base interactions energy: -851.344
where: short stacking energy: -348.476
Base-Backbone interact. energy: -1.254
local terms energy: -362.429505
where:
bonds (distance) C4'-P energy: -75.403
bonds (distance) P-C4' energy: -57.938
flat angles C4'-P-C4' energy: -72.292
flat angles P-C4'-P energy: -49.169
tors. eta vs tors. theta energy: -107.627
Dist. restrs. and SS energy: 5.552 (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: 296
Temperature: 1.200000
Total energy: -1118.387881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.387881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.494017 (E_RNA)
where:
Base-Base interactions energy: -812.764
where: short stacking energy: -319.437
Base-Backbone interact. energy: -0.109
local terms energy: -314.621916
where:
bonds (distance) C4'-P energy: -52.738
bonds (distance) P-C4' energy: -61.709
flat angles C4'-P-C4' energy: -64.685
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -87.975
Dist. restrs. and SS energy: 9.106 (S_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: 296
Temperature: 1.250000
Total energy: -1076.914108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.914108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.778815 (E_RNA)
where:
Base-Base interactions energy: -781.207
where: short stacking energy: -288.550
Base-Backbone interact. energy: 0.401
local terms energy: -302.973214
where:
bonds (distance) C4'-P energy: -63.415
bonds (distance) P-C4' energy: -61.725
flat angles C4'-P-C4' energy: -71.823
flat angles P-C4'-P energy: -29.356
tors. eta vs tors. theta energy: -76.655
Dist. restrs. and SS energy: 6.865 (S_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: 296
Temperature: 1.300000
Total energy: -960.891664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.891664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.384168 (E_RNA)
where:
Base-Base interactions energy: -701.999
where: short stacking energy: -280.345
Base-Backbone interact. energy: -3.263
local terms energy: -276.122369
where:
bonds (distance) C4'-P energy: -61.540
bonds (distance) P-C4' energy: -52.925
flat angles C4'-P-C4' energy: -58.729
flat angles P-C4'-P energy: -29.320
tors. eta vs tors. theta energy: -73.609
Dist. restrs. and SS energy: 20.493 (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: 2
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -934.029265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.029265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.903004 (E_RNA)
where:
Base-Base interactions energy: -686.672
where: short stacking energy: -279.703
Base-Backbone interact. energy: 0.567
local terms energy: -266.797365
where:
bonds (distance) C4'-P energy: -44.491
bonds (distance) P-C4' energy: -54.313
flat angles C4'-P-C4' energy: -59.786
flat angles P-C4'-P energy: -39.320
tors. eta vs tors. theta energy: -68.887
Dist. restrs. and SS energy: 18.874 (S_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: 297
Temperature: 0.900000
Total energy: -1399.760053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.760053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.389553 (E_RNA)
where:
Base-Base interactions energy: -1007.291
where: short stacking energy: -402.251
Base-Backbone interact. energy: -1.062
local terms energy: -394.036776
where:
bonds (distance) C4'-P energy: -65.894
bonds (distance) P-C4' energy: -69.288
flat angles C4'-P-C4' energy: -83.135
flat angles P-C4'-P energy: -59.693
tors. eta vs tors. theta energy: -116.028
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: 2, replica: 7
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1348.603527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.603527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.426577 (E_RNA)
where:
Base-Base interactions energy: -958.119
where: short stacking energy: -374.462
Base-Backbone interact. energy: -3.031
local terms energy: -390.277049
where:
bonds (distance) C4'-P energy: -71.225
bonds (distance) P-C4' energy: -69.060
flat angles C4'-P-C4' energy: -78.669
flat angles P-C4'-P energy: -59.675
tors. eta vs tors. theta energy: -111.647
Dist. restrs. and SS energy: 2.823 (S_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: 297
Temperature: 1.000000
Total energy: -1297.085539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.085539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.100194 (E_RNA)
where:
Base-Base interactions energy: -940.885
where: short stacking energy: -347.001
Base-Backbone interact. energy: -1.346
local terms energy: -360.869923
where:
bonds (distance) C4'-P energy: -66.013
bonds (distance) P-C4' energy: -67.719
flat angles C4'-P-C4' energy: -83.541
flat angles P-C4'-P energy: -44.139
tors. eta vs tors. theta energy: -99.459
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: 4, replica: 6
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1258.727595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.727595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.602091 (E_RNA)
where:
Base-Base interactions energy: -905.930
where: short stacking energy: -377.689
Base-Backbone interact. energy: -1.012
local terms energy: -359.659765
where:
bonds (distance) C4'-P energy: -64.748
bonds (distance) P-C4' energy: -67.150
flat angles C4'-P-C4' energy: -80.897
flat angles P-C4'-P energy: -48.757
tors. eta vs tors. theta energy: -98.107
Dist. restrs. and SS energy: 7.874 (S_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: 297
Temperature: 1.100000
Total energy: -1254.829194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.829194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.508437 (E_RNA)
where:
Base-Base interactions energy: -890.233
where: short stacking energy: -370.104
Base-Backbone interact. energy: 3.169
local terms energy: -371.444039
where:
bonds (distance) C4'-P energy: -55.562
bonds (distance) P-C4' energy: -71.581
flat angles C4'-P-C4' energy: -80.419
flat angles P-C4'-P energy: -57.808
tors. eta vs tors. theta energy: -106.074
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: 6, replica: 9
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1220.314757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.314757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.839791 (E_RNA)
where:
Base-Base interactions energy: -867.247
where: short stacking energy: -345.979
Base-Backbone interact. energy: -1.255
local terms energy: -355.337851
where:
bonds (distance) C4'-P energy: -66.388
bonds (distance) P-C4' energy: -68.653
flat angles C4'-P-C4' energy: -75.274
flat angles P-C4'-P energy: -46.615
tors. eta vs tors. theta energy: -98.408
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: 10
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1126.484488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.484488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.361858 (E_RNA)
where:
Base-Base interactions energy: -800.873
where: short stacking energy: -314.403
Base-Backbone interact. energy: 2.877
local terms energy: -335.365762
where:
bonds (distance) C4'-P energy: -70.639
bonds (distance) P-C4' energy: -65.459
flat angles C4'-P-C4' energy: -80.071
flat angles P-C4'-P energy: -40.012
tors. eta vs tors. theta energy: -79.184
Dist. restrs. and SS energy: 6.877 (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: 1
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -1097.415551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.415551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.064167 (E_RNA)
where:
Base-Base interactions energy: -792.266
where: short stacking energy: -291.356
Base-Backbone interact. energy: -0.971
local terms energy: -307.827370
where:
bonds (distance) C4'-P energy: -64.993
bonds (distance) P-C4' energy: -59.289
flat angles C4'-P-C4' energy: -73.271
flat angles P-C4'-P energy: -34.385
tors. eta vs tors. theta energy: -75.890
Dist. restrs. and SS energy: 3.649 (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: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -976.199781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.199781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.362642 (E_RNA)
where:
Base-Base interactions energy: -698.586
where: short stacking energy: -279.987
Base-Backbone interact. energy: 0.215
local terms energy: -289.991684
where:
bonds (distance) C4'-P energy: -65.082
bonds (distance) P-C4' energy: -65.193
flat angles C4'-P-C4' energy: -65.349
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -73.362
Dist. restrs. and SS energy: 12.163 (S_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: 297
Temperature: 1.350000
Total energy: -978.733512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.733512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.598126 (E_RNA)
where:
Base-Base interactions energy: -718.821
where: short stacking energy: -268.454
Base-Backbone interact. energy: 0.475
local terms energy: -278.251630
where:
bonds (distance) C4'-P energy: -57.950
bonds (distance) P-C4' energy: -56.120
flat angles C4'-P-C4' energy: -50.396
flat angles P-C4'-P energy: -41.832
tors. eta vs tors. theta energy: -71.955
Dist. restrs. and SS energy: 17.865 (S_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: 298
Temperature: 0.900000
Total energy: -1373.954912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.954912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.509839 (E_RNA)
where:
Base-Base interactions energy: -1001.912
where: short stacking energy: -384.756
Base-Backbone interact. energy: -2.020
local terms energy: -372.577657
where:
bonds (distance) C4'-P energy: -66.869
bonds (distance) P-C4' energy: -72.299
flat angles C4'-P-C4' energy: -74.981
flat angles P-C4'-P energy: -58.195
tors. eta vs tors. theta energy: -100.234
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: 2, replica: 5
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1353.612456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.612456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.577478 (E_RNA)
where:
Base-Base interactions energy: -956.676
where: short stacking energy: -401.460
Base-Backbone interact. energy: -4.352
local terms energy: -395.549510
where:
bonds (distance) C4'-P energy: -67.803
bonds (distance) P-C4' energy: -75.987
flat angles C4'-P-C4' energy: -81.112
flat angles P-C4'-P energy: -59.111
tors. eta vs tors. theta energy: -111.537
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: 3, replica: 4
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1293.540941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.540941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.615105 (E_RNA)
where:
Base-Base interactions energy: -927.385
where: short stacking energy: -367.683
Base-Backbone interact. energy: 3.140
local terms energy: -372.370109
where:
bonds (distance) C4'-P energy: -61.610
bonds (distance) P-C4' energy: -69.928
flat angles C4'-P-C4' energy: -75.593
flat angles P-C4'-P energy: -54.313
tors. eta vs tors. theta energy: -110.926
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: 4, replica: 6
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1253.156741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.156741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.777683 (E_RNA)
where:
Base-Base interactions energy: -927.136
where: short stacking energy: -380.294
Base-Backbone interact. energy: 2.110
local terms energy: -338.751766
where:
bonds (distance) C4'-P energy: -61.581
bonds (distance) P-C4' energy: -60.302
flat angles C4'-P-C4' energy: -70.773
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -102.212
Dist. restrs. and SS energy: 10.621 (S_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: 298
Temperature: 1.100000
Total energy: -1242.540570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.540570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.621799 (E_RNA)
where:
Base-Base interactions energy: -904.916
where: short stacking energy: -338.089
Base-Backbone interact. energy: -0.987
local terms energy: -342.718111
where:
bonds (distance) C4'-P energy: -60.725
bonds (distance) P-C4' energy: -70.997
flat angles C4'-P-C4' energy: -72.953
flat angles P-C4'-P energy: -50.324
tors. eta vs tors. theta energy: -87.719
Dist. restrs. and SS energy: 6.081 (S_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: 298
Temperature: 1.150000
Total energy: -1245.491711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.491711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.858381 (E_RNA)
where:
Base-Base interactions energy: -901.270
where: short stacking energy: -352.514
Base-Backbone interact. energy: 1.045
local terms energy: -347.632479
where:
bonds (distance) C4'-P energy: -49.637
bonds (distance) P-C4' energy: -62.563
flat angles C4'-P-C4' energy: -79.570
flat angles P-C4'-P energy: -52.861
tors. eta vs tors. theta energy: -103.001
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: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1138.073058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.073058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.849427 (E_RNA)
where:
Base-Base interactions energy: -831.164
where: short stacking energy: -320.340
Base-Backbone interact. energy: -2.773
local terms energy: -307.912073
where:
bonds (distance) C4'-P energy: -61.081
bonds (distance) P-C4' energy: -61.145
flat angles C4'-P-C4' energy: -62.362
flat angles P-C4'-P energy: -45.398
tors. eta vs tors. theta energy: -77.926
Dist. restrs. and SS energy: 3.776 (S_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: 298
Temperature: 1.250000
Total energy: -1063.527040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.527040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.144619 (E_RNA)
where:
Base-Base interactions energy: -793.418
where: short stacking energy: -317.729
Base-Backbone interact. energy: 1.077
local terms energy: -281.804231
where:
bonds (distance) C4'-P energy: -44.890
bonds (distance) P-C4' energy: -55.829
flat angles C4'-P-C4' energy: -58.047
flat angles P-C4'-P energy: -37.763
tors. eta vs tors. theta energy: -85.275
Dist. restrs. and SS energy: 10.618 (S_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: 298
Temperature: 1.300000
Total energy: -1046.269842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.269842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.853404 (E_RNA)
where:
Base-Base interactions energy: -756.028
where: short stacking energy: -304.139
Base-Backbone interact. energy: -0.565
local terms energy: -306.260195
where:
bonds (distance) C4'-P energy: -53.300
bonds (distance) P-C4' energy: -66.835
flat angles C4'-P-C4' energy: -76.992
flat angles P-C4'-P energy: -33.070
tors. eta vs tors. theta energy: -76.065
Dist. restrs. and SS energy: 16.584 (S_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: 298
Temperature: 1.350000
Total energy: -931.027290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.027290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.307722 (E_RNA)
where:
Base-Base interactions energy: -700.677
where: short stacking energy: -276.446
Base-Backbone interact. energy: -0.566
local terms energy: -257.064075
where:
bonds (distance) C4'-P energy: -47.971
bonds (distance) P-C4' energy: -42.257
flat angles C4'-P-C4' energy: -63.901
flat angles P-C4'-P energy: -37.820
tors. eta vs tors. theta energy: -65.116
Dist. restrs. and SS energy: 27.280 (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: 7
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1374.101815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.101815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.093104 (E_RNA)
where:
Base-Base interactions energy: -988.383
where: short stacking energy: -385.890
Base-Backbone interact. energy: 0.118
local terms energy: -389.827553
where:
bonds (distance) C4'-P energy: -70.628
bonds (distance) P-C4' energy: -76.962
flat angles C4'-P-C4' energy: -79.608
flat angles P-C4'-P energy: -55.434
tors. eta vs tors. theta energy: -107.195
Dist. restrs. and SS energy: 3.991 (S_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: -1359.805460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.805460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.167509 (E_RNA)
where:
Base-Base interactions energy: -970.431
where: short stacking energy: -397.027
Base-Backbone interact. energy: -1.729
local terms energy: -390.007884
where:
bonds (distance) C4'-P energy: -70.028
bonds (distance) P-C4' energy: -75.805
flat angles C4'-P-C4' energy: -82.815
flat angles P-C4'-P energy: -52.212
tors. eta vs tors. theta energy: -109.149
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: 3, replica: 4
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1306.317954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.317954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.379514 (E_RNA)
where:
Base-Base interactions energy: -937.506
where: short stacking energy: -388.349
Base-Backbone interact. energy: -2.508
local terms energy: -371.365958
where:
bonds (distance) C4'-P energy: -62.024
bonds (distance) P-C4' energy: -63.743
flat angles C4'-P-C4' energy: -78.753
flat angles P-C4'-P energy: -58.635
tors. eta vs tors. theta energy: -108.211
Dist. restrs. and SS energy: 5.062 (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: 9
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1269.033569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.033569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.661122 (E_RNA)
where:
Base-Base interactions energy: -936.088
where: short stacking energy: -347.869
Base-Backbone interact. energy: -1.026
local terms energy: -336.546386
where:
bonds (distance) C4'-P energy: -65.797
bonds (distance) P-C4' energy: -68.424
flat angles C4'-P-C4' energy: -67.786
flat angles P-C4'-P energy: -44.099
tors. eta vs tors. theta energy: -90.440
Dist. restrs. and SS energy: 4.628 (S_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: 299
Temperature: 1.100000
Total energy: -1220.974385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.974385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.040062 (E_RNA)
where:
Base-Base interactions energy: -883.663
where: short stacking energy: -340.134
Base-Backbone interact. energy: -0.297
local terms energy: -349.080197
where:
bonds (distance) C4'-P energy: -63.800
bonds (distance) P-C4' energy: -66.016
flat angles C4'-P-C4' energy: -73.006
flat angles P-C4'-P energy: -48.213
tors. eta vs tors. theta energy: -98.045
Dist. restrs. and SS energy: 12.066 (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: 8
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1228.327897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.327897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.505804 (E_RNA)
where:
Base-Base interactions energy: -869.649
where: short stacking energy: -346.502
Base-Backbone interact. energy: -1.905
local terms energy: -361.951409
where:
bonds (distance) C4'-P energy: -58.274
bonds (distance) P-C4' energy: -66.062
flat angles C4'-P-C4' energy: -76.252
flat angles P-C4'-P energy: -55.762
tors. eta vs tors. theta energy: -105.602
Dist. restrs. and SS energy: 5.178 (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: 1
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1147.511463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.511463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.950886 (E_RNA)
where:
Base-Base interactions energy: -841.619
where: short stacking energy: -320.370
Base-Backbone interact. energy: 1.368
local terms energy: -310.700459
where:
bonds (distance) C4'-P energy: -47.536
bonds (distance) P-C4' energy: -72.729
flat angles C4'-P-C4' energy: -71.033
flat angles P-C4'-P energy: -35.465
tors. eta vs tors. theta energy: -83.938
Dist. restrs. and SS energy: 3.439 (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: 10
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -1074.601823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.601823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.504101 (E_RNA)
where:
Base-Base interactions energy: -790.727
where: short stacking energy: -311.659
Base-Backbone interact. energy: -2.810
local terms energy: -290.966191
where:
bonds (distance) C4'-P energy: -59.437
bonds (distance) P-C4' energy: -62.622
flat angles C4'-P-C4' energy: -59.116
flat angles P-C4'-P energy: -30.733
tors. eta vs tors. theta energy: -79.058
Dist. restrs. and SS energy: 9.902 (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: 2
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -1023.354971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.354971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.725985 (E_RNA)
where:
Base-Base interactions energy: -721.919
where: short stacking energy: -293.632
Base-Backbone interact. energy: -0.391
local terms energy: -320.415893
where:
bonds (distance) C4'-P energy: -63.840
bonds (distance) P-C4' energy: -58.031
flat angles C4'-P-C4' energy: -73.288
flat angles P-C4'-P energy: -42.343
tors. eta vs tors. theta energy: -82.914
Dist. restrs. and SS energy: 19.371 (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: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -944.414739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.414739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.418165 (E_RNA)
where:
Base-Base interactions energy: -694.774
where: short stacking energy: -250.555
Base-Backbone interact. energy: -3.070
local terms energy: -264.574174
where:
bonds (distance) C4'-P energy: -61.082
bonds (distance) P-C4' energy: -63.487
flat angles C4'-P-C4' energy: -56.387
flat angles P-C4'-P energy: -31.329
tors. eta vs tors. theta energy: -52.290
Dist. restrs. and SS energy: 18.003 (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: 7
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1372.387266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.387266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.844758 (E_RNA)
where:
Base-Base interactions energy: -969.904
where: short stacking energy: -385.381
Base-Backbone interact. energy: -3.378
local terms energy: -401.561927
where:
bonds (distance) C4'-P energy: -70.375
bonds (distance) P-C4' energy: -79.757
flat angles C4'-P-C4' energy: -84.152
flat angles P-C4'-P energy: -57.840
tors. eta vs tors. theta energy: -109.437
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: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1353.795400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.795400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.237792 (E_RNA)
where:
Base-Base interactions energy: -964.144
where: short stacking energy: -383.552
Base-Backbone interact. energy: -0.934
local terms energy: -390.159577
where:
bonds (distance) C4'-P energy: -70.123
bonds (distance) P-C4' energy: -78.413
flat angles C4'-P-C4' energy: -77.654
flat angles P-C4'-P energy: -55.223
tors. eta vs tors. theta energy: -108.747
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: 3, replica: 4
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1303.580857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.422277 (E_RNA)
where:
Base-Base interactions energy: -951.000
where: short stacking energy: -370.905
Base-Backbone interact. energy: 5.454
local terms energy: -360.876386
where:
bonds (distance) C4'-P energy: -62.167
bonds (distance) P-C4' energy: -65.388
flat angles C4'-P-C4' energy: -80.529
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -103.070
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: 4, replica: 9
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1279.593459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.593459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.299211 (E_RNA)
where:
Base-Base interactions energy: -934.152
where: short stacking energy: -362.710
Base-Backbone interact. energy: 1.210
local terms energy: -350.357563
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -66.974
flat angles C4'-P-C4' energy: -75.929
flat angles P-C4'-P energy: -47.759
tors. eta vs tors. theta energy: -106.150
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: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1226.949074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.949074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.412915 (E_RNA)
where:
Base-Base interactions energy: -894.006
where: short stacking energy: -352.332
Base-Backbone interact. energy: -0.967
local terms energy: -339.439263
where:
bonds (distance) C4'-P energy: -64.319
bonds (distance) P-C4' energy: -60.472
flat angles C4'-P-C4' energy: -73.072
flat angles P-C4'-P energy: -45.593
tors. eta vs tors. theta energy: -95.982
Dist. restrs. and SS energy: 7.464 (S_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: 300
Temperature: 1.150000
Total energy: -1225.923787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.923787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.207981 (E_RNA)
where:
Base-Base interactions energy: -864.713
where: short stacking energy: -363.282
Base-Backbone interact. energy: 0.378
local terms energy: -365.872844
where:
bonds (distance) C4'-P energy: -63.483
bonds (distance) P-C4' energy: -70.337
flat angles C4'-P-C4' energy: -76.581
flat angles P-C4'-P energy: -46.442
tors. eta vs tors. theta energy: -109.030
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: 7, replica: 1
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1140.632914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.632914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.168622 (E_RNA)
where:
Base-Base interactions energy: -815.328
where: short stacking energy: -321.412
Base-Backbone interact. energy: -1.656
local terms energy: -329.184222
where:
bonds (distance) C4'-P energy: -58.624
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -66.111
flat angles P-C4'-P energy: -47.317
tors. eta vs tors. theta energy: -90.349
Dist. restrs. and SS energy: 5.536 (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: 10
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -1082.417001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.417001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.589980 (E_RNA)
where:
Base-Base interactions energy: -784.187
where: short stacking energy: -318.759
Base-Backbone interact. energy: -1.173
local terms energy: -305.230042
where:
bonds (distance) C4'-P energy: -55.480
bonds (distance) P-C4' energy: -66.671
flat angles C4'-P-C4' energy: -71.188
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -86.087
Dist. restrs. and SS energy: 8.173 (S_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: -1036.503594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.503594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.725287 (E_RNA)
where:
Base-Base interactions energy: -739.099
where: short stacking energy: -294.355
Base-Backbone interact. energy: -0.168
local terms energy: -310.458107
where:
bonds (distance) C4'-P energy: -61.754
bonds (distance) P-C4' energy: -59.796
flat angles C4'-P-C4' energy: -63.367
flat angles P-C4'-P energy: -42.271
tors. eta vs tors. theta energy: -83.270
Dist. restrs. and SS energy: 13.222 (S_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: 300
Temperature: 1.350000
Total energy: -997.782246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.782246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.488041 (E_RNA)
where:
Base-Base interactions energy: -728.787
where: short stacking energy: -256.854
Base-Backbone interact. energy: -2.177
local terms energy: -285.523637
where:
bonds (distance) C4'-P energy: -43.815
bonds (distance) P-C4' energy: -63.084
flat angles C4'-P-C4' energy: -65.338
flat angles P-C4'-P energy: -45.636
tors. eta vs tors. theta energy: -67.650
Dist. restrs. and SS energy: 18.706 (S_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: 301
Temperature: 0.900000
Total energy: -1379.720924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.720924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.260335 (E_RNA)
where:
Base-Base interactions energy: -987.142
where: short stacking energy: -390.782
Base-Backbone interact. energy: -1.534
local terms energy: -395.584304
where:
bonds (distance) C4'-P energy: -72.303
bonds (distance) P-C4' energy: -79.290
flat angles C4'-P-C4' energy: -80.983
flat angles P-C4'-P energy: -51.748
tors. eta vs tors. theta energy: -111.259
Dist. restrs. and SS energy: 4.539 (S_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: -1353.026151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.026151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.272362 (E_RNA)
where:
Base-Base interactions energy: -963.648
where: short stacking energy: -389.177
Base-Backbone interact. energy: -1.846
local terms energy: -388.778321
where:
bonds (distance) C4'-P energy: -71.255
bonds (distance) P-C4' energy: -65.275
flat angles C4'-P-C4' energy: -82.906
flat angles P-C4'-P energy: -54.783
tors. eta vs tors. theta energy: -114.558
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: 3, replica: 4
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1308.942822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.942822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.916444 (E_RNA)
where:
Base-Base interactions energy: -938.912
where: short stacking energy: -364.908
Base-Backbone interact. energy: -1.732
local terms energy: -371.272758
where:
bonds (distance) C4'-P energy: -68.420
bonds (distance) P-C4' energy: -72.740
flat angles C4'-P-C4' energy: -74.219
flat angles P-C4'-P energy: -51.454
tors. eta vs tors. theta energy: -104.439
Dist. restrs. and SS energy: 2.974 (S_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: 301
Temperature: 1.050000
Total energy: -1297.264235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.264235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.762394 (E_RNA)
where:
Base-Base interactions energy: -922.247
where: short stacking energy: -350.619
Base-Backbone interact. energy: -0.950
local terms energy: -377.565193
where:
bonds (distance) C4'-P energy: -67.725
bonds (distance) P-C4' energy: -68.977
flat angles C4'-P-C4' energy: -81.507
flat angles P-C4'-P energy: -56.526
tors. eta vs tors. theta energy: -102.830
Dist. restrs. and SS energy: 3.498 (S_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: 301
Temperature: 1.100000
Total energy: -1221.896709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.896709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.671943 (E_RNA)
where:
Base-Base interactions energy: -885.315
where: short stacking energy: -350.780
Base-Backbone interact. energy: 1.117
local terms energy: -347.473708
where:
bonds (distance) C4'-P energy: -64.399
bonds (distance) P-C4' energy: -63.596
flat angles C4'-P-C4' energy: -72.091
flat angles P-C4'-P energy: -50.472
tors. eta vs tors. theta energy: -96.916
Dist. restrs. and SS energy: 9.775 (S_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: 301
Temperature: 1.150000
Total energy: -1224.642848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.642848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.101672 (E_RNA)
where:
Base-Base interactions energy: -885.989
where: short stacking energy: -374.379
Base-Backbone interact. energy: -0.650
local terms energy: -342.462189
where:
bonds (distance) C4'-P energy: -54.467
bonds (distance) P-C4' energy: -65.673
flat angles C4'-P-C4' energy: -69.188
flat angles P-C4'-P energy: -50.612
tors. eta vs tors. theta energy: -102.522
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: 7, replica: 1
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1130.671755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.671755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.831013 (E_RNA)
where:
Base-Base interactions energy: -801.722
where: short stacking energy: -314.120
Base-Backbone interact. energy: 0.617
local terms energy: -333.726131
where:
bonds (distance) C4'-P energy: -65.487
bonds (distance) P-C4' energy: -62.799
flat angles C4'-P-C4' energy: -72.819
flat angles P-C4'-P energy: -44.899
tors. eta vs tors. theta energy: -87.722
Dist. restrs. and SS energy: 4.159 (S_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: 301
Temperature: 1.250000
Total energy: -1067.901684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.901684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.510658 (E_RNA)
where:
Base-Base interactions energy: -755.878
where: short stacking energy: -302.240
Base-Backbone interact. energy: 0.670
local terms energy: -324.302521
where:
bonds (distance) C4'-P energy: -60.914
bonds (distance) P-C4' energy: -55.245
flat angles C4'-P-C4' energy: -77.220
flat angles P-C4'-P energy: -43.035
tors. eta vs tors. theta energy: -87.888
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: 9, replica: 2
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -1042.852043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.852043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.399758 (E_RNA)
where:
Base-Base interactions energy: -756.255
where: short stacking energy: -288.161
Base-Backbone interact. energy: -0.660
local terms energy: -298.484890
where:
bonds (distance) C4'-P energy: -52.800
bonds (distance) P-C4' energy: -54.850
flat angles C4'-P-C4' energy: -65.356
flat angles P-C4'-P energy: -38.526
tors. eta vs tors. theta energy: -86.952
Dist. restrs. and SS energy: 12.548 (S_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: 301
Temperature: 1.350000
Total energy: -997.104526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.201947 (E_RNA)
where:
Base-Base interactions energy: -725.485
where: short stacking energy: -281.370
Base-Backbone interact. energy: -0.668
local terms energy: -284.048759
where:
bonds (distance) C4'-P energy: -61.307
bonds (distance) P-C4' energy: -55.697
flat angles C4'-P-C4' energy: -65.854
flat angles P-C4'-P energy: -28.677
tors. eta vs tors. theta energy: -72.515
Dist. restrs. and SS energy: 13.097 (S_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: 302
Temperature: 0.900000
Total energy: -1382.130008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.130008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.469367 (E_RNA)
where:
Base-Base interactions energy: -978.400
where: short stacking energy: -404.663
Base-Backbone interact. energy: -1.617
local terms energy: -403.452194
where:
bonds (distance) C4'-P energy: -82.121
bonds (distance) P-C4' energy: -75.659
flat angles C4'-P-C4' energy: -84.403
flat angles P-C4'-P energy: -50.206
tors. eta vs tors. theta energy: -111.064
Dist. restrs. and SS energy: 1.339 (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: 7
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1353.460663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.460663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.803963 (E_RNA)
where:
Base-Base interactions energy: -963.036
where: short stacking energy: -383.908
Base-Backbone interact. energy: 2.584
local terms energy: -396.351628
where:
bonds (distance) C4'-P energy: -62.986
bonds (distance) P-C4' energy: -74.817
flat angles C4'-P-C4' energy: -87.802
flat angles P-C4'-P energy: -59.116
tors. eta vs tors. theta energy: -111.631
Dist. restrs. and SS energy: 3.343 (S_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: 302
Temperature: 1.000000
Total energy: -1320.582432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.582432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.241724 (E_RNA)
where:
Base-Base interactions energy: -965.324
where: short stacking energy: -370.664
Base-Backbone interact. energy: -0.244
local terms energy: -357.673013
where:
bonds (distance) C4'-P energy: -65.039
bonds (distance) P-C4' energy: -69.234
flat angles C4'-P-C4' energy: -76.688
flat angles P-C4'-P energy: -47.262
tors. eta vs tors. theta energy: -99.449
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: 4, replica: 4
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1278.100377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.100377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.491763 (E_RNA)
where:
Base-Base interactions energy: -913.754
where: short stacking energy: -355.765
Base-Backbone interact. energy: -1.215
local terms energy: -368.523101
where:
bonds (distance) C4'-P energy: -57.249
bonds (distance) P-C4' energy: -74.086
flat angles C4'-P-C4' energy: -73.340
flat angles P-C4'-P energy: -54.522
tors. eta vs tors. theta energy: -109.326
Dist. restrs. and SS energy: 5.391 (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: 6
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1217.960247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.960247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.022491 (E_RNA)
where:
Base-Base interactions energy: -880.420
where: short stacking energy: -331.335
Base-Backbone interact. energy: -0.702
local terms energy: -345.900536
where:
bonds (distance) C4'-P energy: -72.057
bonds (distance) P-C4' energy: -63.023
flat angles C4'-P-C4' energy: -77.531
flat angles P-C4'-P energy: -41.608
tors. eta vs tors. theta energy: -91.681
Dist. restrs. and SS energy: 9.062 (S_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: 302
Temperature: 1.150000
Total energy: -1233.508815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.508815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.154551 (E_RNA)
where:
Base-Base interactions energy: -882.878
where: short stacking energy: -349.359
Base-Backbone interact. energy: -1.191
local terms energy: -353.086081
where:
bonds (distance) C4'-P energy: -61.202
bonds (distance) P-C4' energy: -67.992
flat angles C4'-P-C4' energy: -71.082
flat angles P-C4'-P energy: -57.596
tors. eta vs tors. theta energy: -95.214
Dist. restrs. and SS energy: 3.646 (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: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1099.433046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.433046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.083580 (E_RNA)
where:
Base-Base interactions energy: -786.830
where: short stacking energy: -306.888
Base-Backbone interact. energy: -1.390
local terms energy: -326.863685
where:
bonds (distance) C4'-P energy: -67.726
bonds (distance) P-C4' energy: -65.365
flat angles C4'-P-C4' energy: -70.819
flat angles P-C4'-P energy: -37.360
tors. eta vs tors. theta energy: -85.593
Dist. restrs. and SS energy: 15.651 (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: 10
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -1052.129754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.129754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.187766 (E_RNA)
where:
Base-Base interactions energy: -742.418
where: short stacking energy: -285.122
Base-Backbone interact. energy: -0.985
local terms energy: -314.784752
where:
bonds (distance) C4'-P energy: -62.527
bonds (distance) P-C4' energy: -65.590
flat angles C4'-P-C4' energy: -67.227
flat angles P-C4'-P energy: -40.606
tors. eta vs tors. theta energy: -78.835
Dist. restrs. and SS energy: 6.058 (S_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: 302
Temperature: 1.300000
Total energy: -1005.931365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.931365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.778551 (E_RNA)
where:
Base-Base interactions energy: -739.969
where: short stacking energy: -302.976
Base-Backbone interact. energy: 0.795
local terms energy: -281.605120
where:
bonds (distance) C4'-P energy: -54.785
bonds (distance) P-C4' energy: -45.861
flat angles C4'-P-C4' energy: -65.496
flat angles P-C4'-P energy: -44.403
tors. eta vs tors. theta energy: -71.060
Dist. restrs. and SS energy: 14.847 (S_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: 302
Temperature: 1.350000
Total energy: -1008.109222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.868722 (E_RNA)
where:
Base-Base interactions energy: -724.704
where: short stacking energy: -283.339
Base-Backbone interact. energy: 2.600
local terms energy: -296.764502
where:
bonds (distance) C4'-P energy: -49.503
bonds (distance) P-C4' energy: -60.033
flat angles C4'-P-C4' energy: -73.074
flat angles P-C4'-P energy: -39.053
tors. eta vs tors. theta energy: -75.101
Dist. restrs. and SS energy: 10.760 (S_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: 303
Temperature: 0.900000
Total energy: -1385.499501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.499501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.606937 (E_RNA)
where:
Base-Base interactions energy: -989.620
where: short stacking energy: -396.355
Base-Backbone interact. energy: -2.880
local terms energy: -395.107052
where:
bonds (distance) C4'-P energy: -75.295
bonds (distance) P-C4' energy: -61.692
flat angles C4'-P-C4' energy: -84.863
flat angles P-C4'-P energy: -58.312
tors. eta vs tors. theta energy: -114.946
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: 2, replica: 7
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1344.349866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.349866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.213024 (E_RNA)
where:
Base-Base interactions energy: -957.949
where: short stacking energy: -392.577
Base-Backbone interact. energy: -1.368
local terms energy: -391.895750
where:
bonds (distance) C4'-P energy: -66.452
bonds (distance) P-C4' energy: -67.399
flat angles C4'-P-C4' energy: -85.530
flat angles P-C4'-P energy: -61.848
tors. eta vs tors. theta energy: -110.667
Dist. restrs. and SS energy: 6.863 (S_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: 303
Temperature: 1.000000
Total energy: -1300.122528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.122528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.192186 (E_RNA)
where:
Base-Base interactions energy: -937.709
where: short stacking energy: -374.425
Base-Backbone interact. energy: -1.752
local terms energy: -364.730662
where:
bonds (distance) C4'-P energy: -64.750
bonds (distance) P-C4' energy: -71.225
flat angles C4'-P-C4' energy: -71.353
flat angles P-C4'-P energy: -56.782
tors. eta vs tors. theta energy: -100.620
Dist. restrs. and SS energy: 4.070 (S_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: 303
Temperature: 1.050000
Total energy: -1290.083586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.083586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.246841 (E_RNA)
where:
Base-Base interactions energy: -921.567
where: short stacking energy: -371.148
Base-Backbone interact. energy: 0.114
local terms energy: -375.794012
where:
bonds (distance) C4'-P energy: -75.192
bonds (distance) P-C4' energy: -62.578
flat angles C4'-P-C4' energy: -82.697
flat angles P-C4'-P energy: -48.352
tors. eta vs tors. theta energy: -106.975
Dist. restrs. and SS energy: 7.163 (S_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: 303
Temperature: 1.100000
Total energy: -1181.959850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.601576 (E_RNA)
where:
Base-Base interactions energy: -861.846
where: short stacking energy: -332.454
Base-Backbone interact. energy: 1.053
local terms energy: -328.808002
where:
bonds (distance) C4'-P energy: -56.727
bonds (distance) P-C4' energy: -65.614
flat angles C4'-P-C4' energy: -70.533
flat angles P-C4'-P energy: -46.590
tors. eta vs tors. theta energy: -89.344
Dist. restrs. and SS energy: 7.642 (S_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: 303
Temperature: 1.150000
Total energy: -1249.619490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.619490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.468489 (E_RNA)
where:
Base-Base interactions energy: -902.864
where: short stacking energy: -366.742
Base-Backbone interact. energy: -2.120
local terms energy: -348.484574
where:
bonds (distance) C4'-P energy: -56.255
bonds (distance) P-C4' energy: -65.620
flat angles C4'-P-C4' energy: -82.793
flat angles P-C4'-P energy: -38.164
tors. eta vs tors. theta energy: -105.654
Dist. restrs. and SS energy: 3.849 (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: 1
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -1136.908985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.908985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.840395 (E_RNA)
where:
Base-Base interactions energy: -821.904
where: short stacking energy: -323.286
Base-Backbone interact. energy: -1.007
local terms energy: -318.929705
where:
bonds (distance) C4'-P energy: -56.879
bonds (distance) P-C4' energy: -69.914
flat angles C4'-P-C4' energy: -70.914
flat angles P-C4'-P energy: -36.449
tors. eta vs tors. theta energy: -84.774
Dist. restrs. and SS energy: 4.931 (S_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: 303
Temperature: 1.250000
Total energy: -1039.815513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.815513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.742473 (E_RNA)
where:
Base-Base interactions energy: -750.843
where: short stacking energy: -294.509
Base-Backbone interact. energy: -0.787
local terms energy: -301.111926
where:
bonds (distance) C4'-P energy: -54.640
bonds (distance) P-C4' energy: -52.739
flat angles C4'-P-C4' energy: -77.269
flat angles P-C4'-P energy: -37.612
tors. eta vs tors. theta energy: -78.851
Dist. restrs. and SS energy: 12.927 (S_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: 303
Temperature: 1.300000
Total energy: -1041.840838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.840838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.641267 (E_RNA)
where:
Base-Base interactions energy: -750.295
where: short stacking energy: -304.128
Base-Backbone interact. energy: -0.416
local terms energy: -298.931114
where:
bonds (distance) C4'-P energy: -58.458
bonds (distance) P-C4' energy: -61.647
flat angles C4'-P-C4' energy: -59.480
flat angles P-C4'-P energy: -44.811
tors. eta vs tors. theta energy: -74.536
Dist. restrs. and SS energy: 7.800 (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: 3
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -947.405220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.405220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.864985 (E_RNA)
where:
Base-Base interactions energy: -686.370
where: short stacking energy: -259.219
Base-Backbone interact. energy: -1.520
local terms energy: -271.974807
where:
bonds (distance) C4'-P energy: -50.184
bonds (distance) P-C4' energy: -57.028
flat angles C4'-P-C4' energy: -71.574
flat angles P-C4'-P energy: -33.805
tors. eta vs tors. theta energy: -59.384
Dist. restrs. and SS energy: 12.460 (S_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: 304
Temperature: 0.900000
Total energy: -1374.976546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.976546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.745648 (E_RNA)
where:
Base-Base interactions energy: -972.312
where: short stacking energy: -397.419
Base-Backbone interact. energy: -1.083
local terms energy: -403.350006
where:
bonds (distance) C4'-P energy: -75.358
bonds (distance) P-C4' energy: -74.566
flat angles C4'-P-C4' energy: -83.455
flat angles P-C4'-P energy: -52.219
tors. eta vs tors. theta energy: -117.752
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: 7
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1364.764027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.764027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.874869 (E_RNA)
where:
Base-Base interactions energy: -965.519
where: short stacking energy: -401.496
Base-Backbone interact. energy: -2.803
local terms energy: -402.553145
where:
bonds (distance) C4'-P energy: -68.086
bonds (distance) P-C4' energy: -75.898
flat angles C4'-P-C4' energy: -80.126
flat angles P-C4'-P energy: -61.477
tors. eta vs tors. theta energy: -116.966
Dist. restrs. and SS energy: 6.111 (S_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: 304
Temperature: 1.000000
Total energy: -1325.047534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.047534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.124296 (E_RNA)
where:
Base-Base interactions energy: -954.321
where: short stacking energy: -388.198
Base-Backbone interact. energy: -2.472
local terms energy: -372.331014
where:
bonds (distance) C4'-P energy: -63.649
bonds (distance) P-C4' energy: -67.753
flat angles C4'-P-C4' energy: -83.029
flat angles P-C4'-P energy: -52.438
tors. eta vs tors. theta energy: -105.462
Dist. restrs. and SS energy: 4.077 (S_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: 304
Temperature: 1.050000
Total energy: -1274.031821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.031821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.661725 (E_RNA)
where:
Base-Base interactions energy: -928.271
where: short stacking energy: -364.656
Base-Backbone interact. energy: -1.345
local terms energy: -349.045915
where:
bonds (distance) C4'-P energy: -63.131
bonds (distance) P-C4' energy: -68.611
flat angles C4'-P-C4' energy: -76.449
flat angles P-C4'-P energy: -44.623
tors. eta vs tors. theta energy: -96.231
Dist. restrs. and SS energy: 4.630 (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: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1256.778291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.564450 (E_RNA)
where:
Base-Base interactions energy: -894.407
where: short stacking energy: -368.568
Base-Backbone interact. energy: 0.936
local terms energy: -365.092925
where:
bonds (distance) C4'-P energy: -58.512
bonds (distance) P-C4' energy: -68.677
flat angles C4'-P-C4' energy: -75.219
flat angles P-C4'-P energy: -55.122
tors. eta vs tors. theta energy: -107.565
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: 6
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1162.497956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.497956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.351261 (E_RNA)
where:
Base-Base interactions energy: -844.021
where: short stacking energy: -326.115
Base-Backbone interact. energy: 4.497
local terms energy: -332.827568
where:
bonds (distance) C4'-P energy: -60.830
bonds (distance) P-C4' energy: -62.504
flat angles C4'-P-C4' energy: -70.000
flat angles P-C4'-P energy: -47.557
tors. eta vs tors. theta energy: -91.937
Dist. restrs. and SS energy: 9.853 (S_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: 304
Temperature: 1.200000
Total energy: -1130.741955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.741955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.750875 (E_RNA)
where:
Base-Base interactions energy: -834.778
where: short stacking energy: -327.982
Base-Backbone interact. energy: -2.221
local terms energy: -300.751950
where:
bonds (distance) C4'-P energy: -62.779
bonds (distance) P-C4' energy: -55.410
flat angles C4'-P-C4' energy: -52.257
flat angles P-C4'-P energy: -38.505
tors. eta vs tors. theta energy: -91.801
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: 8, replica: 2
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -1058.549232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.549232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.677430 (E_RNA)
where:
Base-Base interactions energy: -752.316
where: short stacking energy: -295.535
Base-Backbone interact. energy: -2.923
local terms energy: -314.437720
where:
bonds (distance) C4'-P energy: -67.628
bonds (distance) P-C4' energy: -67.495
flat angles C4'-P-C4' energy: -54.299
flat angles P-C4'-P energy: -43.008
tors. eta vs tors. theta energy: -82.008
Dist. restrs. and SS energy: 11.128 (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: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -1019.131039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.131039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.493013 (E_RNA)
where:
Base-Base interactions energy: -750.815
where: short stacking energy: -285.646
Base-Backbone interact. energy: 4.984
local terms energy: -289.662352
where:
bonds (distance) C4'-P energy: -57.193
bonds (distance) P-C4' energy: -58.302
flat angles C4'-P-C4' energy: -67.476
flat angles P-C4'-P energy: -35.073
tors. eta vs tors. theta energy: -71.618
Dist. restrs. and SS energy: 16.362 (S_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: 304
Temperature: 1.350000
Total energy: -990.919973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.919973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.839523 (E_RNA)
where:
Base-Base interactions energy: -725.057
where: short stacking energy: -264.194
Base-Backbone interact. energy: 1.739
local terms energy: -284.521611
where:
bonds (distance) C4'-P energy: -57.701
bonds (distance) P-C4' energy: -71.413
flat angles C4'-P-C4' energy: -62.574
flat angles P-C4'-P energy: -34.372
tors. eta vs tors. theta energy: -58.462
Dist. restrs. and SS energy: 16.920 (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: 5
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1403.716767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.716767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.098533 (E_RNA)
where:
Base-Base interactions energy: -1005.793
where: short stacking energy: -399.789
Base-Backbone interact. energy: -0.362
local terms energy: -398.942858
where:
bonds (distance) C4'-P energy: -74.522
bonds (distance) P-C4' energy: -76.229
flat angles C4'-P-C4' energy: -79.725
flat angles P-C4'-P energy: -51.555
tors. eta vs tors. theta energy: -116.912
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: 2, replica: 4
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1347.060344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.689587 (E_RNA)
where:
Base-Base interactions energy: -964.554
where: short stacking energy: -389.686
Base-Backbone interact. energy: -2.515
local terms energy: -384.620590
where:
bonds (distance) C4'-P energy: -67.397
bonds (distance) P-C4' energy: -68.824
flat angles C4'-P-C4' energy: -81.118
flat angles P-C4'-P energy: -58.281
tors. eta vs tors. theta energy: -109.001
Dist. restrs. and SS energy: 4.629 (S_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: 305
Temperature: 1.000000
Total energy: -1322.255563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.255563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.893738 (E_RNA)
where:
Base-Base interactions energy: -954.159
where: short stacking energy: -375.051
Base-Backbone interact. energy: -1.529
local terms energy: -372.204892
where:
bonds (distance) C4'-P energy: -69.596
bonds (distance) P-C4' energy: -60.541
flat angles C4'-P-C4' energy: -77.774
flat angles P-C4'-P energy: -53.003
tors. eta vs tors. theta energy: -111.289
Dist. restrs. and SS energy: 5.638 (S_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: -1287.708649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.708649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.437711 (E_RNA)
where:
Base-Base interactions energy: -940.259
where: short stacking energy: -375.165
Base-Backbone interact. energy: 0.072
local terms energy: -354.251514
where:
bonds (distance) C4'-P energy: -57.297
bonds (distance) P-C4' energy: -68.936
flat angles C4'-P-C4' energy: -81.816
flat angles P-C4'-P energy: -49.157
tors. eta vs tors. theta energy: -97.045
Dist. restrs. and SS energy: 6.729 (S_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: 305
Temperature: 1.100000
Total energy: -1248.165296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.165296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.274524 (E_RNA)
where:
Base-Base interactions energy: -877.821
where: short stacking energy: -352.501
Base-Backbone interact. energy: -0.651
local terms energy: -372.803464
where:
bonds (distance) C4'-P energy: -68.874
bonds (distance) P-C4' energy: -71.154
flat angles C4'-P-C4' energy: -80.602
flat angles P-C4'-P energy: -48.294
tors. eta vs tors. theta energy: -103.880
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: 6, replica: 1
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1163.013157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.013157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.800297 (E_RNA)
where:
Base-Base interactions energy: -868.688
where: short stacking energy: -325.796
Base-Backbone interact. energy: -0.214
local terms energy: -300.898544
where:
bonds (distance) C4'-P energy: -49.576
bonds (distance) P-C4' energy: -59.061
flat angles C4'-P-C4' energy: -72.295
flat angles P-C4'-P energy: -37.602
tors. eta vs tors. theta energy: -82.365
Dist. restrs. and SS energy: 6.787 (S_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: 305
Temperature: 1.200000
Total energy: -1120.188933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.188933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.835289 (E_RNA)
where:
Base-Base interactions energy: -792.212
where: short stacking energy: -315.900
Base-Backbone interact. energy: -0.493
local terms energy: -342.129912
where:
bonds (distance) C4'-P energy: -56.292
bonds (distance) P-C4' energy: -74.275
flat angles C4'-P-C4' energy: -71.789
flat angles P-C4'-P energy: -49.081
tors. eta vs tors. theta energy: -90.692
Dist. restrs. and SS energy: 14.646 (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: 2
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -1037.477372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.477372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.116994 (E_RNA)
where:
Base-Base interactions energy: -748.079
where: short stacking energy: -295.189
Base-Backbone interact. energy: 0.733
local terms energy: -298.770398
where:
bonds (distance) C4'-P energy: -59.704
bonds (distance) P-C4' energy: -50.027
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -41.896
tors. eta vs tors. theta energy: -80.572
Dist. restrs. and SS energy: 8.640 (S_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: 305
Temperature: 1.300000
Total energy: -1050.847506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.847506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.016748 (E_RNA)
where:
Base-Base interactions energy: -750.393
where: short stacking energy: -313.500
Base-Backbone interact. energy: 0.001
local terms energy: -309.625497
where:
bonds (distance) C4'-P energy: -67.176
bonds (distance) P-C4' energy: -59.970
flat angles C4'-P-C4' energy: -67.354
flat angles P-C4'-P energy: -37.645
tors. eta vs tors. theta energy: -77.481
Dist. restrs. and SS energy: 9.169 (S_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: 305
Temperature: 1.350000
Total energy: -987.501330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.501330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.865785 (E_RNA)
where:
Base-Base interactions energy: -720.019
where: short stacking energy: -275.916
Base-Backbone interact. energy: 0.945
local terms energy: -279.791657
where:
bonds (distance) C4'-P energy: -69.958
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -43.441
flat angles P-C4'-P energy: -48.602
tors. eta vs tors. theta energy: -69.134
Dist. restrs. and SS energy: 11.364 (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: 5
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1388.489480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.489480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.210173 (E_RNA)
where:
Base-Base interactions energy: -994.566
where: short stacking energy: -412.111
Base-Backbone interact. energy: -1.198
local terms energy: -395.446525
where:
bonds (distance) C4'-P energy: -67.529
bonds (distance) P-C4' energy: -72.366
flat angles C4'-P-C4' energy: -82.397
flat angles P-C4'-P energy: -55.430
tors. eta vs tors. theta energy: -117.725
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: 2, replica: 4
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1332.047662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.191138 (E_RNA)
where:
Base-Base interactions energy: -961.194
where: short stacking energy: -375.326
Base-Backbone interact. energy: -2.747
local terms energy: -373.250516
where:
bonds (distance) C4'-P energy: -70.734
bonds (distance) P-C4' energy: -67.064
flat angles C4'-P-C4' energy: -79.464
flat angles P-C4'-P energy: -55.238
tors. eta vs tors. theta energy: -100.750
Dist. restrs. and SS energy: 5.143 (S_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: 306
Temperature: 1.000000
Total energy: -1333.562941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.562941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.827319 (E_RNA)
where:
Base-Base interactions energy: -958.386
where: short stacking energy: -395.282
Base-Backbone interact. energy: -1.208
local terms energy: -379.233285
where:
bonds (distance) C4'-P energy: -61.972
bonds (distance) P-C4' energy: -77.082
flat angles C4'-P-C4' energy: -74.965
flat angles P-C4'-P energy: -56.313
tors. eta vs tors. theta energy: -108.902
Dist. restrs. and SS energy: 5.264 (S_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: -1281.958987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.958987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.288156 (E_RNA)
where:
Base-Base interactions energy: -932.841
where: short stacking energy: -366.125
Base-Backbone interact. energy: 0.367
local terms energy: -355.813607
where:
bonds (distance) C4'-P energy: -60.683
bonds (distance) P-C4' energy: -70.250
flat angles C4'-P-C4' energy: -79.492
flat angles P-C4'-P energy: -45.081
tors. eta vs tors. theta energy: -100.308
Dist. restrs. and SS energy: 6.329 (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: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1268.847410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.170996 (E_RNA)
where:
Base-Base interactions energy: -919.982
where: short stacking energy: -388.543
Base-Backbone interact. energy: -0.379
local terms energy: -352.809772
where:
bonds (distance) C4'-P energy: -54.962
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -82.706
flat angles P-C4'-P energy: -45.287
tors. eta vs tors. theta energy: -106.852
Dist. restrs. and SS energy: 4.324 (S_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: -1162.425703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.425703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.830176 (E_RNA)
where:
Base-Base interactions energy: -841.933
where: short stacking energy: -333.424
Base-Backbone interact. energy: -3.184
local terms energy: -322.713537
where:
bonds (distance) C4'-P energy: -56.968
bonds (distance) P-C4' energy: -60.404
flat angles C4'-P-C4' energy: -65.529
flat angles P-C4'-P energy: -42.879
tors. eta vs tors. theta energy: -96.934
Dist. restrs. and SS energy: 5.404 (S_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: 306
Temperature: 1.200000
Total energy: -1103.329109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.329109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.626297 (E_RNA)
where:
Base-Base interactions energy: -792.452
where: short stacking energy: -314.068
Base-Backbone interact. energy: -2.026
local terms energy: -319.148379
where:
bonds (distance) C4'-P energy: -63.521
bonds (distance) P-C4' energy: -51.435
flat angles C4'-P-C4' energy: -71.982
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -85.955
Dist. restrs. and SS energy: 10.297 (S_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: 306
Temperature: 1.250000
Total energy: -1113.951802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.951802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.793501 (E_RNA)
where:
Base-Base interactions energy: -819.886
where: short stacking energy: -336.540
Base-Backbone interact. energy: 5.425
local terms energy: -311.333352
where:
bonds (distance) C4'-P energy: -54.988
bonds (distance) P-C4' energy: -61.484
flat angles C4'-P-C4' energy: -64.238
flat angles P-C4'-P energy: -44.179
tors. eta vs tors. theta energy: -86.445
Dist. restrs. and SS energy: 11.842 (S_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: 306
Temperature: 1.300000
Total energy: -1047.854975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.854975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.267248 (E_RNA)
where:
Base-Base interactions energy: -773.968
where: short stacking energy: -312.614
Base-Backbone interact. energy: -1.236
local terms energy: -284.063436
where:
bonds (distance) C4'-P energy: -59.898
bonds (distance) P-C4' energy: -52.248
flat angles C4'-P-C4' energy: -59.382
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -74.018
Dist. restrs. and SS energy: 11.412 (S_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: -947.550161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.550161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.293155 (E_RNA)
where:
Base-Base interactions energy: -661.217
where: short stacking energy: -286.141
Base-Backbone interact. energy: 0.278
local terms energy: -308.354414
where:
bonds (distance) C4'-P energy: -67.365
bonds (distance) P-C4' energy: -55.538
flat angles C4'-P-C4' energy: -70.886
flat angles P-C4'-P energy: -41.148
tors. eta vs tors. theta energy: -73.417
Dist. restrs. and SS energy: 21.743 (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: 307
Temperature: 0.900000
Total energy: -1379.535637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.535637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.931414 (E_RNA)
where:
Base-Base interactions energy: -993.827
where: short stacking energy: -402.112
Base-Backbone interact. energy: -1.438
local terms energy: -385.666768
where:
bonds (distance) C4'-P energy: -73.307
bonds (distance) P-C4' energy: -67.275
flat angles C4'-P-C4' energy: -79.997
flat angles P-C4'-P energy: -50.151
tors. eta vs tors. theta energy: -114.937
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: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1349.062927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.062927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.602345 (E_RNA)
where:
Base-Base interactions energy: -973.284
where: short stacking energy: -400.042
Base-Backbone interact. energy: -3.054
local terms energy: -376.264664
where:
bonds (distance) C4'-P energy: -77.516
bonds (distance) P-C4' energy: -56.724
flat angles C4'-P-C4' energy: -81.745
flat angles P-C4'-P energy: -46.789
tors. eta vs tors. theta energy: -113.490
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: 3, replica: 4
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1311.229927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.229927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.250569 (E_RNA)
where:
Base-Base interactions energy: -948.746
where: short stacking energy: -376.293
Base-Backbone interact. energy: -2.621
local terms energy: -364.883312
where:
bonds (distance) C4'-P energy: -62.644
bonds (distance) P-C4' energy: -60.058
flat angles C4'-P-C4' energy: -80.478
flat angles P-C4'-P energy: -56.568
tors. eta vs tors. theta energy: -105.136
Dist. restrs. and SS energy: 5.021 (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: 307
Temperature: 1.050000
Total energy: -1268.923083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.923083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.621701 (E_RNA)
where:
Base-Base interactions energy: -915.348
where: short stacking energy: -357.622
Base-Backbone interact. energy: 1.123
local terms energy: -359.396398
where:
bonds (distance) C4'-P energy: -64.931
bonds (distance) P-C4' energy: -61.055
flat angles C4'-P-C4' energy: -78.957
flat angles P-C4'-P energy: -58.605
tors. eta vs tors. theta energy: -95.847
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: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1263.712488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.712488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.832499 (E_RNA)
where:
Base-Base interactions energy: -913.317
where: short stacking energy: -361.394
Base-Backbone interact. energy: -1.753
local terms energy: -352.762418
where:
bonds (distance) C4'-P energy: -68.188
bonds (distance) P-C4' energy: -67.672
flat angles C4'-P-C4' energy: -78.453
flat angles P-C4'-P energy: -43.976
tors. eta vs tors. theta energy: -94.472
Dist. restrs. and SS energy: 4.120 (S_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: -1151.678319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.678319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.772153 (E_RNA)
where:
Base-Base interactions energy: -821.610
where: short stacking energy: -310.878
Base-Backbone interact. energy: 2.679
local terms energy: -338.841688
where:
bonds (distance) C4'-P energy: -62.621
bonds (distance) P-C4' energy: -70.460
flat angles C4'-P-C4' energy: -58.612
flat angles P-C4'-P energy: -50.605
tors. eta vs tors. theta energy: -96.545
Dist. restrs. and SS energy: 6.094 (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: 2
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1111.520047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.520047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.353590 (E_RNA)
where:
Base-Base interactions energy: -801.881
where: short stacking energy: -316.857
Base-Backbone interact. energy: -1.006
local terms energy: -320.466478
where:
bonds (distance) C4'-P energy: -51.207
bonds (distance) P-C4' energy: -64.243
flat angles C4'-P-C4' energy: -75.453
flat angles P-C4'-P energy: -44.921
tors. eta vs tors. theta energy: -84.643
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: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -1124.449700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.449700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.650064 (E_RNA)
where:
Base-Base interactions energy: -824.859
where: short stacking energy: -323.052
Base-Backbone interact. energy: -2.030
local terms energy: -309.761515
where:
bonds (distance) C4'-P energy: -43.502
bonds (distance) P-C4' energy: -70.565
flat angles C4'-P-C4' energy: -66.974
flat angles P-C4'-P energy: -40.441
tors. eta vs tors. theta energy: -88.279
Dist. restrs. and SS energy: 12.200 (S_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: 307
Temperature: 1.300000
Total energy: -1036.370963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.370963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.372593 (E_RNA)
where:
Base-Base interactions energy: -755.060
where: short stacking energy: -303.955
Base-Backbone interact. energy: -1.508
local terms energy: -293.804149
where:
bonds (distance) C4'-P energy: -53.396
bonds (distance) P-C4' energy: -48.573
flat angles C4'-P-C4' energy: -67.372
flat angles P-C4'-P energy: -52.606
tors. eta vs tors. theta energy: -71.857
Dist. restrs. and SS energy: 14.002 (S_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: -933.294375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.294375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.459376 (E_RNA)
where:
Base-Base interactions energy: -676.192
where: short stacking energy: -259.658
Base-Backbone interact. energy: -0.561
local terms energy: -272.706299
where:
bonds (distance) C4'-P energy: -62.500
bonds (distance) P-C4' energy: -44.603
flat angles C4'-P-C4' energy: -61.028
flat angles P-C4'-P energy: -35.836
tors. eta vs tors. theta energy: -68.739
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: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1380.410987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.827753 (E_RNA)
where:
Base-Base interactions energy: -986.570
where: short stacking energy: -403.532
Base-Backbone interact. energy: -1.333
local terms energy: -393.925157
where:
bonds (distance) C4'-P energy: -68.462
bonds (distance) P-C4' energy: -75.232
flat angles C4'-P-C4' energy: -80.363
flat angles P-C4'-P energy: -54.269
tors. eta vs tors. theta energy: -115.600
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: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1341.623721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.623721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.582949 (E_RNA)
where:
Base-Base interactions energy: -960.725
where: short stacking energy: -377.389
Base-Backbone interact. energy: -2.631
local terms energy: -381.227448
where:
bonds (distance) C4'-P energy: -73.549
bonds (distance) P-C4' energy: -66.044
flat angles C4'-P-C4' energy: -78.578
flat angles P-C4'-P energy: -49.589
tors. eta vs tors. theta energy: -113.467
Dist. restrs. and SS energy: 2.959 (S_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: 308
Temperature: 1.000000
Total energy: -1329.110066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.110066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.292300 (E_RNA)
where:
Base-Base interactions energy: -962.350
where: short stacking energy: -380.331
Base-Backbone interact. energy: -0.026
local terms energy: -371.916411
where:
bonds (distance) C4'-P energy: -65.677
bonds (distance) P-C4' energy: -58.574
flat angles C4'-P-C4' energy: -85.368
flat angles P-C4'-P energy: -51.566
tors. eta vs tors. theta energy: -110.732
Dist. restrs. and SS energy: 5.182 (S_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: 308
Temperature: 1.050000
Total energy: -1276.654388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.654388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.183444 (E_RNA)
where:
Base-Base interactions energy: -936.178
where: short stacking energy: -362.361
Base-Backbone interact. energy: 1.505
local terms energy: -348.509964
where:
bonds (distance) C4'-P energy: -62.342
bonds (distance) P-C4' energy: -66.099
flat angles C4'-P-C4' energy: -77.057
flat angles P-C4'-P energy: -44.541
tors. eta vs tors. theta energy: -98.471
Dist. restrs. and SS energy: 6.529 (S_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: 308
Temperature: 1.100000
Total energy: -1269.523785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.523785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.048798 (E_RNA)
where:
Base-Base interactions energy: -903.449
where: short stacking energy: -369.157
Base-Backbone interact. energy: -0.746
local terms energy: -366.853980
where:
bonds (distance) C4'-P energy: -66.463
bonds (distance) P-C4' energy: -70.833
flat angles C4'-P-C4' energy: -72.029
flat angles P-C4'-P energy: -47.818
tors. eta vs tors. theta energy: -109.710
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: 6, replica: 1
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1168.119172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.362080 (E_RNA)
where:
Base-Base interactions energy: -831.550
where: short stacking energy: -318.505
Base-Backbone interact. energy: -0.737
local terms energy: -341.075115
where:
bonds (distance) C4'-P energy: -73.011
bonds (distance) P-C4' energy: -61.729
flat angles C4'-P-C4' energy: -74.739
flat angles P-C4'-P energy: -46.322
tors. eta vs tors. theta energy: -85.274
Dist. restrs. and SS energy: 5.243 (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: 6
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1110.220070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.220070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.716966 (E_RNA)
where:
Base-Base interactions energy: -808.354
where: short stacking energy: -321.631
Base-Backbone interact. energy: 0.859
local terms energy: -308.221950
where:
bonds (distance) C4'-P energy: -61.158
bonds (distance) P-C4' energy: -59.049
flat angles C4'-P-C4' energy: -66.423
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -83.503
Dist. restrs. and SS energy: 5.497 (S_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: 308
Temperature: 1.250000
Total energy: -1065.185420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.185420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.997334 (E_RNA)
where:
Base-Base interactions energy: -767.944
where: short stacking energy: -320.460
Base-Backbone interact. energy: 0.737
local terms energy: -312.790832
where:
bonds (distance) C4'-P energy: -58.594
bonds (distance) P-C4' energy: -60.024
flat angles C4'-P-C4' energy: -62.170
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -92.133
Dist. restrs. and SS energy: 14.812 (S_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: 308
Temperature: 1.300000
Total energy: -1059.226805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.226805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.097212 (E_RNA)
where:
Base-Base interactions energy: -756.297
where: short stacking energy: -301.234
Base-Backbone interact. energy: -0.448
local terms energy: -313.352317
where:
bonds (distance) C4'-P energy: -68.451
bonds (distance) P-C4' energy: -65.876
flat angles C4'-P-C4' energy: -62.113
flat angles P-C4'-P energy: -36.950
tors. eta vs tors. theta energy: -79.963
Dist. restrs. and SS energy: 10.870 (S_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: 308
Temperature: 1.350000
Total energy: -954.671185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.948016 (E_RNA)
where:
Base-Base interactions energy: -709.585
where: short stacking energy: -270.700
Base-Backbone interact. energy: 1.158
local terms energy: -260.520157
where:
bonds (distance) C4'-P energy: -49.894
bonds (distance) P-C4' energy: -52.544
flat angles C4'-P-C4' energy: -50.159
flat angles P-C4'-P energy: -38.451
tors. eta vs tors. theta energy: -69.473
Dist. restrs. and SS energy: 14.277 (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: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1368.334806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.334806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.778815 (E_RNA)
where:
Base-Base interactions energy: -983.321
where: short stacking energy: -411.797
Base-Backbone interact. energy: -0.234
local terms energy: -387.222972
where:
bonds (distance) C4'-P energy: -69.044
bonds (distance) P-C4' energy: -70.170
flat angles C4'-P-C4' energy: -77.654
flat angles P-C4'-P energy: -53.773
tors. eta vs tors. theta energy: -116.582
Dist. restrs. and SS energy: 2.444 (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: 4
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1348.727927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.727927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.809186 (E_RNA)
where:
Base-Base interactions energy: -959.626
where: short stacking energy: -395.308
Base-Backbone interact. energy: 0.197
local terms energy: -395.380275
where:
bonds (distance) C4'-P energy: -78.104
bonds (distance) P-C4' energy: -68.449
flat angles C4'-P-C4' energy: -81.938
flat angles P-C4'-P energy: -51.674
tors. eta vs tors. theta energy: -115.214
Dist. restrs. and SS energy: 6.081 (S_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: 309
Temperature: 1.000000
Total energy: -1323.195689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.901976 (E_RNA)
where:
Base-Base interactions energy: -949.236
where: short stacking energy: -371.763
Base-Backbone interact. energy: -2.798
local terms energy: -374.868182
where:
bonds (distance) C4'-P energy: -68.897
bonds (distance) P-C4' energy: -57.603
flat angles C4'-P-C4' energy: -83.751
flat angles P-C4'-P energy: -56.768
tors. eta vs tors. theta energy: -107.850
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: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1277.483107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.483107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.445668 (E_RNA)
where:
Base-Base interactions energy: -907.802
where: short stacking energy: -372.054
Base-Backbone interact. energy: 1.313
local terms energy: -373.956168
where:
bonds (distance) C4'-P energy: -66.166
bonds (distance) P-C4' energy: -70.475
flat angles C4'-P-C4' energy: -74.803
flat angles P-C4'-P energy: -53.514
tors. eta vs tors. theta energy: -108.999
Dist. restrs. and SS energy: 2.963 (S_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: -1264.646430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.646430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.581406 (E_RNA)
where:
Base-Base interactions energy: -922.605
where: short stacking energy: -362.145
Base-Backbone interact. energy: -0.213
local terms energy: -347.763332
where:
bonds (distance) C4'-P energy: -65.002
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -77.795
flat angles P-C4'-P energy: -44.983
tors. eta vs tors. theta energy: -97.448
Dist. restrs. and SS energy: 5.935 (S_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: -1166.159337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.184068 (E_RNA)
where:
Base-Base interactions energy: -820.209
where: short stacking energy: -322.995
Base-Backbone interact. energy: 2.027
local terms energy: -353.001842
where:
bonds (distance) C4'-P energy: -69.180
bonds (distance) P-C4' energy: -69.599
flat angles C4'-P-C4' energy: -73.658
flat angles P-C4'-P energy: -49.601
tors. eta vs tors. theta energy: -90.965
Dist. restrs. and SS energy: 5.025 (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: 6
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1165.157537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.157537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.839596 (E_RNA)
where:
Base-Base interactions energy: -843.708
where: short stacking energy: -335.411
Base-Backbone interact. energy: 0.880
local terms energy: -327.010894
where:
bonds (distance) C4'-P energy: -68.819
bonds (distance) P-C4' energy: -58.912
flat angles C4'-P-C4' energy: -68.443
flat angles P-C4'-P energy: -43.002
tors. eta vs tors. theta energy: -87.834
Dist. restrs. and SS energy: 4.682 (S_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: 309
Temperature: 1.250000
Total energy: -1059.807118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.807118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.441123 (E_RNA)
where:
Base-Base interactions energy: -778.382
where: short stacking energy: -301.352
Base-Backbone interact. energy: 3.053
local terms energy: -297.111547
where:
bonds (distance) C4'-P energy: -55.322
bonds (distance) P-C4' energy: -55.893
flat angles C4'-P-C4' energy: -67.204
flat angles P-C4'-P energy: -33.021
tors. eta vs tors. theta energy: -85.671
Dist. restrs. and SS energy: 12.634 (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: 2
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -1054.525310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.525310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.275512 (E_RNA)
where:
Base-Base interactions energy: -779.459
where: short stacking energy: -292.816
Base-Backbone interact. energy: 0.588
local terms energy: -285.404566
where:
bonds (distance) C4'-P energy: -41.889
bonds (distance) P-C4' energy: -55.252
flat angles C4'-P-C4' energy: -65.772
flat angles P-C4'-P energy: -32.227
tors. eta vs tors. theta energy: -90.263
Dist. restrs. and SS energy: 9.750 (S_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: 309
Temperature: 1.350000
Total energy: -914.686501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.686501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.649806 (E_RNA)
where:
Base-Base interactions energy: -658.309
where: short stacking energy: -261.571
Base-Backbone interact. energy: 0.470
local terms energy: -279.811006
where:
bonds (distance) C4'-P energy: -55.816
bonds (distance) P-C4' energy: -59.306
flat angles C4'-P-C4' energy: -64.114
flat angles P-C4'-P energy: -34.436
tors. eta vs tors. theta energy: -66.140
Dist. restrs. and SS energy: 22.963 (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: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1383.186546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.336826 (E_RNA)
where:
Base-Base interactions energy: -983.736
where: short stacking energy: -412.248
Base-Backbone interact. energy: -1.794
local terms energy: -400.806664
where:
bonds (distance) C4'-P energy: -65.515
bonds (distance) P-C4' energy: -76.524
flat angles C4'-P-C4' energy: -82.447
flat angles P-C4'-P energy: -59.980
tors. eta vs tors. theta energy: -116.342
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: 2, replica: 4
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1346.882512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.882512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.186954 (E_RNA)
where:
Base-Base interactions energy: -960.359
where: short stacking energy: -382.805
Base-Backbone interact. energy: 0.510
local terms energy: -391.338091
where:
bonds (distance) C4'-P energy: -74.307
bonds (distance) P-C4' energy: -65.608
flat angles C4'-P-C4' energy: -85.196
flat angles P-C4'-P energy: -51.811
tors. eta vs tors. theta energy: -114.416
Dist. restrs. and SS energy: 4.304 (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: 310
Temperature: 1.000000
Total energy: -1313.099996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.099996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.265099 (E_RNA)
where:
Base-Base interactions energy: -938.517
where: short stacking energy: -383.829
Base-Backbone interact. energy: -1.631
local terms energy: -378.117047
where:
bonds (distance) C4'-P energy: -59.726
bonds (distance) P-C4' energy: -78.589
flat angles C4'-P-C4' energy: -78.672
flat angles P-C4'-P energy: -54.692
tors. eta vs tors. theta energy: -106.438
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: 4, replica: 8
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1269.748899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.748899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.196754 (E_RNA)
where:
Base-Base interactions energy: -906.999
where: short stacking energy: -374.912
Base-Backbone interact. energy: -1.234
local terms energy: -364.963139
where:
bonds (distance) C4'-P energy: -69.920
bonds (distance) P-C4' energy: -64.361
flat angles C4'-P-C4' energy: -80.201
flat angles P-C4'-P energy: -40.228
tors. eta vs tors. theta energy: -110.253
Dist. restrs. and SS energy: 3.448 (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: 9
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1258.181527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.181527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.746392 (E_RNA)
where:
Base-Base interactions energy: -898.502
where: short stacking energy: -350.701
Base-Backbone interact. energy: -0.983
local terms energy: -363.261228
where:
bonds (distance) C4'-P energy: -67.976
bonds (distance) P-C4' energy: -62.189
flat angles C4'-P-C4' energy: -84.775
flat angles P-C4'-P energy: -44.532
tors. eta vs tors. theta energy: -103.790
Dist. restrs. and SS energy: 4.565 (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: 1
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1176.493368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.493368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.271100 (E_RNA)
where:
Base-Base interactions energy: -846.146
where: short stacking energy: -332.291
Base-Backbone interact. energy: 0.196
local terms energy: -338.321337
where:
bonds (distance) C4'-P energy: -66.378
bonds (distance) P-C4' energy: -63.104
flat angles C4'-P-C4' energy: -81.361
flat angles P-C4'-P energy: -39.861
tors. eta vs tors. theta energy: -87.618
Dist. restrs. and SS energy: 7.778 (S_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: 310
Temperature: 1.200000
Total energy: -1142.617175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.617175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.510828 (E_RNA)
where:
Base-Base interactions energy: -849.491
where: short stacking energy: -328.322
Base-Backbone interact. energy: 4.335
local terms energy: -305.355315
where:
bonds (distance) C4'-P energy: -52.977
bonds (distance) P-C4' energy: -61.323
flat angles C4'-P-C4' energy: -66.804
flat angles P-C4'-P energy: -41.350
tors. eta vs tors. theta energy: -82.900
Dist. restrs. and SS energy: 7.894 (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: 10
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -1076.214725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.214725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.289005 (E_RNA)
where:
Base-Base interactions energy: -770.796
where: short stacking energy: -297.270
Base-Backbone interact. energy: -3.350
local terms energy: -311.143957
where:
bonds (distance) C4'-P energy: -63.339
bonds (distance) P-C4' energy: -68.020
flat angles C4'-P-C4' energy: -64.635
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -70.589
Dist. restrs. and SS energy: 9.074 (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: 2
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -1037.660511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.660511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.228596 (E_RNA)
where:
Base-Base interactions energy: -729.197
where: short stacking energy: -302.290
Base-Backbone interact. energy: -2.644
local terms energy: -317.387484
where:
bonds (distance) C4'-P energy: -59.815
bonds (distance) P-C4' energy: -57.422
flat angles C4'-P-C4' energy: -62.050
flat angles P-C4'-P energy: -46.962
tors. eta vs tors. theta energy: -91.138
Dist. restrs. and SS energy: 11.568 (S_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: 310
Temperature: 1.350000
Total energy: -938.438858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.438858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.836034 (E_RNA)
where:
Base-Base interactions energy: -662.815
where: short stacking energy: -268.367
Base-Backbone interact. energy: -0.953
local terms energy: -291.068053
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -59.227
flat angles C4'-P-C4' energy: -65.990
flat angles P-C4'-P energy: -40.759
tors. eta vs tors. theta energy: -68.192
Dist. restrs. and SS energy: 16.397 (S_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: 311
Temperature: 0.900000
Total energy: -1381.675882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.675882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.003471 (E_RNA)
where:
Base-Base interactions energy: -1001.828
where: short stacking energy: -422.468
Base-Backbone interact. energy: -0.314
local terms energy: -380.861384
where:
bonds (distance) C4'-P energy: -63.496
bonds (distance) P-C4' energy: -68.306
flat angles C4'-P-C4' energy: -81.652
flat angles P-C4'-P energy: -53.200
tors. eta vs tors. theta energy: -114.208
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: 4
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1344.559454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.559454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.792625 (E_RNA)
where:
Base-Base interactions energy: -945.050
where: short stacking energy: -371.570
Base-Backbone interact. energy: -0.795
local terms energy: -402.947787
where:
bonds (distance) C4'-P energy: -63.094
bonds (distance) P-C4' energy: -74.590
flat angles C4'-P-C4' energy: -91.837
flat angles P-C4'-P energy: -62.474
tors. eta vs tors. theta energy: -110.953
Dist. restrs. and SS energy: 4.233 (S_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: 311
Temperature: 1.000000
Total energy: -1305.405066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.674995 (E_RNA)
where:
Base-Base interactions energy: -936.778
where: short stacking energy: -385.569
Base-Backbone interact. energy: -1.133
local terms energy: -373.763647
where:
bonds (distance) C4'-P energy: -64.007
bonds (distance) P-C4' energy: -72.827
flat angles C4'-P-C4' energy: -78.606
flat angles P-C4'-P energy: -56.201
tors. eta vs tors. theta energy: -102.123
Dist. restrs. and SS energy: 6.270 (S_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: 311
Temperature: 1.050000
Total energy: -1287.249541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.249541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.261171 (E_RNA)
where:
Base-Base interactions energy: -925.111
where: short stacking energy: -376.643
Base-Backbone interact. energy: -1.249
local terms energy: -362.900746
where:
bonds (distance) C4'-P energy: -69.183
bonds (distance) P-C4' energy: -65.244
flat angles C4'-P-C4' energy: -76.904
flat angles P-C4'-P energy: -48.784
tors. eta vs tors. theta energy: -102.787
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: 5, replica: 9
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1230.500732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.500732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.920751 (E_RNA)
where:
Base-Base interactions energy: -895.668
where: short stacking energy: -354.008
Base-Backbone interact. energy: 3.098
local terms energy: -343.350824
where:
bonds (distance) C4'-P energy: -56.629
bonds (distance) P-C4' energy: -72.582
flat angles C4'-P-C4' energy: -62.070
flat angles P-C4'-P energy: -53.871
tors. eta vs tors. theta energy: -98.198
Dist. restrs. and SS energy: 5.420 (S_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: -1157.995174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.995174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.528955 (E_RNA)
where:
Base-Base interactions energy: -846.048
where: short stacking energy: -326.390
Base-Backbone interact. energy: -0.449
local terms energy: -318.032346
where:
bonds (distance) C4'-P energy: -55.624
bonds (distance) P-C4' energy: -71.214
flat angles C4'-P-C4' energy: -64.652
flat angles P-C4'-P energy: -42.751
tors. eta vs tors. theta energy: -83.791
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: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1156.009088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.009088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.255150 (E_RNA)
where:
Base-Base interactions energy: -858.476
where: short stacking energy: -343.057
Base-Backbone interact. energy: 8.315
local terms energy: -315.093756
where:
bonds (distance) C4'-P energy: -62.223
bonds (distance) P-C4' energy: -51.221
flat angles C4'-P-C4' energy: -72.422
flat angles P-C4'-P energy: -45.342
tors. eta vs tors. theta energy: -83.887
Dist. restrs. and SS energy: 9.246 (S_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: 311
Temperature: 1.250000
Total energy: -1040.840629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.840629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.882189 (E_RNA)
where:
Base-Base interactions energy: -756.661
where: short stacking energy: -305.341
Base-Backbone interact. energy: 0.120
local terms energy: -293.341281
where:
bonds (distance) C4'-P energy: -62.233
bonds (distance) P-C4' energy: -56.760
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -79.756
Dist. restrs. and SS energy: 9.042 (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: 311
Temperature: 1.300000
Total energy: -1035.780973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.780973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.750045 (E_RNA)
where:
Base-Base interactions energy: -757.503
where: short stacking energy: -297.866
Base-Backbone interact. energy: 2.818
local terms energy: -295.064405
where:
bonds (distance) C4'-P energy: -69.471
bonds (distance) P-C4' energy: -55.899
flat angles C4'-P-C4' energy: -59.069
flat angles P-C4'-P energy: -43.828
tors. eta vs tors. theta energy: -66.798
Dist. restrs. and SS energy: 13.969 (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: 311
Temperature: 1.350000
Total energy: -916.671779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.671779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.105178 (E_RNA)
where:
Base-Base interactions energy: -660.653
where: short stacking energy: -259.940
Base-Backbone interact. energy: -0.637
local terms energy: -273.815439
where:
bonds (distance) C4'-P energy: -67.656
bonds (distance) P-C4' energy: -62.982
flat angles C4'-P-C4' energy: -51.787
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -63.795
Dist. restrs. and SS energy: 18.433 (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: 4
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1374.315078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.315078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.979420 (E_RNA)
where:
Base-Base interactions energy: -979.507
where: short stacking energy: -398.736
Base-Backbone interact. energy: 0.443
local terms energy: -398.915053
where:
bonds (distance) C4'-P energy: -70.756
bonds (distance) P-C4' energy: -73.377
flat angles C4'-P-C4' energy: -85.036
flat angles P-C4'-P energy: -58.545
tors. eta vs tors. theta energy: -111.201
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: 2, replica: 5
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1357.397864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.397864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.201873 (E_RNA)
where:
Base-Base interactions energy: -967.359
where: short stacking energy: -405.234
Base-Backbone interact. energy: -1.040
local terms energy: -390.802487
where:
bonds (distance) C4'-P energy: -67.691
bonds (distance) P-C4' energy: -78.155
flat angles C4'-P-C4' energy: -79.016
flat angles P-C4'-P energy: -47.775
tors. eta vs tors. theta energy: -118.167
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: 3, replica: 8
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1300.146700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.146700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.075117 (E_RNA)
where:
Base-Base interactions energy: -927.767
where: short stacking energy: -378.482
Base-Backbone interact. energy: -0.255
local terms energy: -375.053203
where:
bonds (distance) C4'-P energy: -60.047
bonds (distance) P-C4' energy: -65.281
flat angles C4'-P-C4' energy: -82.277
flat angles P-C4'-P energy: -57.996
tors. eta vs tors. theta energy: -109.453
Dist. restrs. and SS energy: 2.928 (S_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: 312
Temperature: 1.050000
Total energy: -1282.510662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.510662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.572751 (E_RNA)
where:
Base-Base interactions energy: -930.007
where: short stacking energy: -371.840
Base-Backbone interact. energy: 0.562
local terms energy: -358.127298
where:
bonds (distance) C4'-P energy: -66.385
bonds (distance) P-C4' energy: -59.789
flat angles C4'-P-C4' energy: -80.099
flat angles P-C4'-P energy: -48.686
tors. eta vs tors. theta energy: -103.167
Dist. restrs. and SS energy: 5.062 (S_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: 312
Temperature: 1.100000
Total energy: -1218.503199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.503199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.964476 (E_RNA)
where:
Base-Base interactions energy: -890.529
where: short stacking energy: -355.185
Base-Backbone interact. energy: -0.581
local terms energy: -335.854682
where:
bonds (distance) C4'-P energy: -58.920
bonds (distance) P-C4' energy: -59.217
flat angles C4'-P-C4' energy: -71.234
flat angles P-C4'-P energy: -47.030
tors. eta vs tors. theta energy: -99.453
Dist. restrs. and SS energy: 8.461 (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: 1
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1164.534758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.534758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.981138 (E_RNA)
where:
Base-Base interactions energy: -857.809
where: short stacking energy: -328.739
Base-Backbone interact. energy: -0.455
local terms energy: -308.716474
where:
bonds (distance) C4'-P energy: -58.078
bonds (distance) P-C4' energy: -52.208
flat angles C4'-P-C4' energy: -68.056
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -88.081
Dist. restrs. and SS energy: 2.446 (S_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: 312
Temperature: 1.200000
Total energy: -1153.147358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.147358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.792626 (E_RNA)
where:
Base-Base interactions energy: -837.103
where: short stacking energy: -331.046
Base-Backbone interact. energy: -1.514
local terms energy: -322.176064
where:
bonds (distance) C4'-P energy: -59.484
bonds (distance) P-C4' energy: -63.105
flat angles C4'-P-C4' energy: -68.545
flat angles P-C4'-P energy: -42.080
tors. eta vs tors. theta energy: -88.961
Dist. restrs. and SS energy: 7.645 (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: 10
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1046.521180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.061469 (E_RNA)
where:
Base-Base interactions energy: -776.680
where: short stacking energy: -299.217
Base-Backbone interact. energy: 3.181
local terms energy: -281.562786
where:
bonds (distance) C4'-P energy: -45.856
bonds (distance) P-C4' energy: -56.732
flat angles C4'-P-C4' energy: -75.523
flat angles P-C4'-P energy: -38.033
tors. eta vs tors. theta energy: -65.419
Dist. restrs. and SS energy: 8.540 (S_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: -979.028530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.028530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.385462 (E_RNA)
where:
Base-Base interactions energy: -710.239
where: short stacking energy: -262.257
Base-Backbone interact. energy: 0.945
local terms energy: -282.091673
where:
bonds (distance) C4'-P energy: -62.211
bonds (distance) P-C4' energy: -61.898
flat angles C4'-P-C4' energy: -65.870
flat angles P-C4'-P energy: -29.023
tors. eta vs tors. theta energy: -63.090
Dist. restrs. and SS energy: 12.357 (S_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: -986.752519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.562982 (E_RNA)
where:
Base-Base interactions energy: -748.214
where: short stacking energy: -289.178
Base-Backbone interact. energy: 7.650
local terms energy: -256.999415
where:
bonds (distance) C4'-P energy: -64.577
bonds (distance) P-C4' energy: -44.916
flat angles C4'-P-C4' energy: -59.867
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -70.746
Dist. restrs. and SS energy: 10.810 (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: 4
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1364.545432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.545432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.337088 (E_RNA)
where:
Base-Base interactions energy: -977.341
where: short stacking energy: -400.320
Base-Backbone interact. energy: -0.522
local terms energy: -390.473814
where:
bonds (distance) C4'-P energy: -68.913
bonds (distance) P-C4' energy: -65.392
flat angles C4'-P-C4' energy: -81.459
flat angles P-C4'-P energy: -61.560
tors. eta vs tors. theta energy: -113.150
Dist. restrs. and SS energy: 3.792 (S_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: -1357.740437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.740437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.224313 (E_RNA)
where:
Base-Base interactions energy: -993.014
where: short stacking energy: -399.145
Base-Backbone interact. energy: 2.747
local terms energy: -368.956799
where:
bonds (distance) C4'-P energy: -64.786
bonds (distance) P-C4' energy: -62.513
flat angles C4'-P-C4' energy: -73.710
flat angles P-C4'-P energy: -56.188
tors. eta vs tors. theta energy: -111.759
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: 3, replica: 8
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1304.124680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.124680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.756441 (E_RNA)
where:
Base-Base interactions energy: -919.502
where: short stacking energy: -377.495
Base-Backbone interact. energy: 0.738
local terms energy: -387.992592
where:
bonds (distance) C4'-P energy: -76.157
bonds (distance) P-C4' energy: -69.626
flat angles C4'-P-C4' energy: -80.720
flat angles P-C4'-P energy: -52.874
tors. eta vs tors. theta energy: -108.617
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: 4, replica: 7
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1305.702612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.702612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.635550 (E_RNA)
where:
Base-Base interactions energy: -939.598
where: short stacking energy: -393.590
Base-Backbone interact. energy: -1.273
local terms energy: -369.763936
where:
bonds (distance) C4'-P energy: -66.366
bonds (distance) P-C4' energy: -72.853
flat angles C4'-P-C4' energy: -80.379
flat angles P-C4'-P energy: -46.782
tors. eta vs tors. theta energy: -103.386
Dist. restrs. and SS energy: 4.933 (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: 9
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1237.537188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.537188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.949366 (E_RNA)
where:
Base-Base interactions energy: -867.600
where: short stacking energy: -354.295
Base-Backbone interact. energy: 1.093
local terms energy: -377.442367
where:
bonds (distance) C4'-P energy: -70.170
bonds (distance) P-C4' energy: -78.697
flat angles C4'-P-C4' energy: -75.456
flat angles P-C4'-P energy: -57.927
tors. eta vs tors. theta energy: -95.193
Dist. restrs. and SS energy: 6.412 (S_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: -1171.059481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.059481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.858158 (E_RNA)
where:
Base-Base interactions energy: -854.399
where: short stacking energy: -335.362
Base-Backbone interact. energy: 2.569
local terms energy: -326.028343
where:
bonds (distance) C4'-P energy: -62.836
bonds (distance) P-C4' energy: -61.954
flat angles C4'-P-C4' energy: -62.982
flat angles P-C4'-P energy: -45.607
tors. eta vs tors. theta energy: -92.649
Dist. restrs. and SS energy: 6.799 (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: 6
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1154.749282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.049315 (E_RNA)
where:
Base-Base interactions energy: -836.877
where: short stacking energy: -326.980
Base-Backbone interact. energy: -3.276
local terms energy: -320.896401
where:
bonds (distance) C4'-P energy: -62.336
bonds (distance) P-C4' energy: -57.454
flat angles C4'-P-C4' energy: -68.387
flat angles P-C4'-P energy: -39.765
tors. eta vs tors. theta energy: -92.954
Dist. restrs. and SS energy: 6.300 (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: 10
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1068.552468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.552468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.057346 (E_RNA)
where:
Base-Base interactions energy: -784.632
where: short stacking energy: -297.541
Base-Backbone interact. energy: 6.758
local terms energy: -300.184011
where:
bonds (distance) C4'-P energy: -64.997
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -59.901
flat angles P-C4'-P energy: -47.910
tors. eta vs tors. theta energy: -67.814
Dist. restrs. and SS energy: 9.505 (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: 3
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -988.495508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.495508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.959792 (E_RNA)
where:
Base-Base interactions energy: -738.445
where: short stacking energy: -273.444
Base-Backbone interact. energy: 1.103
local terms energy: -261.618090
where:
bonds (distance) C4'-P energy: -37.831
bonds (distance) P-C4' energy: -51.329
flat angles C4'-P-C4' energy: -64.127
flat angles P-C4'-P energy: -39.010
tors. eta vs tors. theta energy: -69.321
Dist. restrs. and SS energy: 10.464 (S_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: -974.728708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.728708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.662700 (E_RNA)
where:
Base-Base interactions energy: -717.949
where: short stacking energy: -279.703
Base-Backbone interact. energy: 3.669
local terms energy: -275.382755
where:
bonds (distance) C4'-P energy: -55.929
bonds (distance) P-C4' energy: -45.564
flat angles C4'-P-C4' energy: -67.237
flat angles P-C4'-P energy: -34.069
tors. eta vs tors. theta energy: -72.584
Dist. restrs. and SS energy: 14.934 (S_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: -1389.073023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.073023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.919446 (E_RNA)
where:
Base-Base interactions energy: -990.099
where: short stacking energy: -407.070
Base-Backbone interact. energy: -1.660
local terms energy: -399.160451
where:
bonds (distance) C4'-P energy: -72.329
bonds (distance) P-C4' energy: -73.820
flat angles C4'-P-C4' energy: -88.606
flat angles P-C4'-P energy: -54.472
tors. eta vs tors. theta energy: -109.933
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: 2, replica: 4
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1355.617380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.617380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.676313 (E_RNA)
where:
Base-Base interactions energy: -965.215
where: short stacking energy: -386.791
Base-Backbone interact. energy: -1.007
local terms energy: -393.454979
where:
bonds (distance) C4'-P energy: -57.218
bonds (distance) P-C4' energy: -71.668
flat angles C4'-P-C4' energy: -86.388
flat angles P-C4'-P energy: -61.206
tors. eta vs tors. theta energy: -116.975
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: 3, replica: 8
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1322.896305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.896305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.622558 (E_RNA)
where:
Base-Base interactions energy: -950.997
where: short stacking energy: -392.526
Base-Backbone interact. energy: -0.469
local terms energy: -375.156938
where:
bonds (distance) C4'-P energy: -62.066
bonds (distance) P-C4' energy: -74.833
flat angles C4'-P-C4' energy: -83.873
flat angles P-C4'-P energy: -53.414
tors. eta vs tors. theta energy: -100.971
Dist. restrs. and SS energy: 3.726 (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: 7
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1282.422261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.033234 (E_RNA)
where:
Base-Base interactions energy: -916.416
where: short stacking energy: -369.715
Base-Backbone interact. energy: -1.832
local terms energy: -367.785629
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -68.567
flat angles C4'-P-C4' energy: -85.715
flat angles P-C4'-P energy: -54.257
tors. eta vs tors. theta energy: -102.398
Dist. restrs. and SS energy: 3.611 (S_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: 314
Temperature: 1.100000
Total energy: -1219.422994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.422994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.695556 (E_RNA)
where:
Base-Base interactions energy: -868.986
where: short stacking energy: -347.256
Base-Backbone interact. energy: -1.096
local terms energy: -355.613067
where:
bonds (distance) C4'-P energy: -64.617
bonds (distance) P-C4' energy: -61.189
flat angles C4'-P-C4' energy: -79.193
flat angles P-C4'-P energy: -54.407
tors. eta vs tors. theta energy: -96.207
Dist. restrs. and SS energy: 6.273 (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: 1
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1125.769359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.769359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.489095 (E_RNA)
where:
Base-Base interactions energy: -829.999
where: short stacking energy: -326.213
Base-Backbone interact. energy: 1.505
local terms energy: -300.996024
where:
bonds (distance) C4'-P energy: -43.746
bonds (distance) P-C4' energy: -70.711
flat angles C4'-P-C4' energy: -59.538
flat angles P-C4'-P energy: -29.609
tors. eta vs tors. theta energy: -97.392
Dist. restrs. and SS energy: 3.720 (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: 6
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -1169.502090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.502090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.873116 (E_RNA)
where:
Base-Base interactions energy: -851.886
where: short stacking energy: -347.646
Base-Backbone interact. energy: 1.593
local terms energy: -331.579364
where:
bonds (distance) C4'-P energy: -57.319
bonds (distance) P-C4' energy: -61.984
flat angles C4'-P-C4' energy: -73.673
flat angles P-C4'-P energy: -40.708
tors. eta vs tors. theta energy: -97.895
Dist. restrs. and SS energy: 12.371 (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: 10
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -1075.549993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.549993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.320036 (E_RNA)
where:
Base-Base interactions energy: -794.125
where: short stacking energy: -307.474
Base-Backbone interact. energy: 4.423
local terms energy: -297.618454
where:
bonds (distance) C4'-P energy: -58.420
bonds (distance) P-C4' energy: -55.899
flat angles C4'-P-C4' energy: -60.696
flat angles P-C4'-P energy: -44.421
tors. eta vs tors. theta energy: -78.181
Dist. restrs. and SS energy: 11.770 (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: 2
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -998.047294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.944618 (E_RNA)
where:
Base-Base interactions energy: -726.692
where: short stacking energy: -278.033
Base-Backbone interact. energy: 2.019
local terms energy: -284.271077
where:
bonds (distance) C4'-P energy: -59.498
bonds (distance) P-C4' energy: -52.678
flat angles C4'-P-C4' energy: -68.287
flat angles P-C4'-P energy: -34.279
tors. eta vs tors. theta energy: -69.529
Dist. restrs. and SS energy: 10.897 (S_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: -918.116400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.116400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.642772 (E_RNA)
where:
Base-Base interactions energy: -673.688
where: short stacking energy: -266.230
Base-Backbone interact. energy: -2.026
local terms energy: -266.928678
where:
bonds (distance) C4'-P energy: -59.287
bonds (distance) P-C4' energy: -51.179
flat angles C4'-P-C4' energy: -57.252
flat angles P-C4'-P energy: -39.087
tors. eta vs tors. theta energy: -60.123
Dist. restrs. and SS energy: 24.526 (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: 5
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1381.385178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.385178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.603799 (E_RNA)
where:
Base-Base interactions energy: -987.460
where: short stacking energy: -410.457
Base-Backbone interact. energy: -3.109
local terms energy: -392.034408
where:
bonds (distance) C4'-P energy: -75.839
bonds (distance) P-C4' energy: -69.860
flat angles C4'-P-C4' energy: -80.146
flat angles P-C4'-P energy: -49.958
tors. eta vs tors. theta energy: -116.231
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: 2, replica: 8
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1325.684225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.684225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.279417 (E_RNA)
where:
Base-Base interactions energy: -940.742
where: short stacking energy: -376.268
Base-Backbone interact. energy: 1.387
local terms energy: -389.924792
where:
bonds (distance) C4'-P energy: -67.728
bonds (distance) P-C4' energy: -70.562
flat angles C4'-P-C4' energy: -86.494
flat angles P-C4'-P energy: -55.618
tors. eta vs tors. theta energy: -109.523
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: 3, replica: 4
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1316.840569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.840569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.664185 (E_RNA)
where:
Base-Base interactions energy: -934.144
where: short stacking energy: -375.008
Base-Backbone interact. energy: 0.270
local terms energy: -387.790129
where:
bonds (distance) C4'-P energy: -71.871
bonds (distance) P-C4' energy: -77.464
flat angles C4'-P-C4' energy: -81.651
flat angles P-C4'-P energy: -56.474
tors. eta vs tors. theta energy: -100.331
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: 4, replica: 7
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1279.600109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.600109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.881559 (E_RNA)
where:
Base-Base interactions energy: -928.439
where: short stacking energy: -365.605
Base-Backbone interact. energy: -0.754
local terms energy: -356.688013
where:
bonds (distance) C4'-P energy: -66.049
bonds (distance) P-C4' energy: -63.525
flat angles C4'-P-C4' energy: -77.247
flat angles P-C4'-P energy: -46.816
tors. eta vs tors. theta energy: -103.050
Dist. restrs. and SS energy: 6.281 (S_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: -1238.259351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.259351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.118007 (E_RNA)
where:
Base-Base interactions energy: -877.727
where: short stacking energy: -341.253
Base-Backbone interact. energy: 0.019
local terms energy: -363.410031
where:
bonds (distance) C4'-P energy: -62.052
bonds (distance) P-C4' energy: -74.111
flat angles C4'-P-C4' energy: -78.987
flat angles P-C4'-P energy: -54.024
tors. eta vs tors. theta energy: -94.234
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: 6
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1184.640716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.640716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.407754 (E_RNA)
where:
Base-Base interactions energy: -865.927
where: short stacking energy: -351.739
Base-Backbone interact. energy: -0.620
local terms energy: -330.860365
where:
bonds (distance) C4'-P energy: -55.681
bonds (distance) P-C4' energy: -56.576
flat angles C4'-P-C4' energy: -69.341
flat angles P-C4'-P energy: -57.810
tors. eta vs tors. theta energy: -91.452
Dist. restrs. and SS energy: 12.767 (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: 1
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1131.196148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.196148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.668000 (E_RNA)
where:
Base-Base interactions energy: -796.466
where: short stacking energy: -320.813
Base-Backbone interact. energy: 1.562
local terms energy: -344.764106
where:
bonds (distance) C4'-P energy: -59.068
bonds (distance) P-C4' energy: -67.591
flat angles C4'-P-C4' energy: -69.473
flat angles P-C4'-P energy: -53.528
tors. eta vs tors. theta energy: -95.104
Dist. restrs. and SS energy: 8.472 (S_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: 315
Temperature: 1.250000
Total energy: -1044.583148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.583148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.311375 (E_RNA)
where:
Base-Base interactions energy: -745.955
where: short stacking energy: -309.163
Base-Backbone interact. energy: -2.026
local terms energy: -316.330858
where:
bonds (distance) C4'-P energy: -54.149
bonds (distance) P-C4' energy: -71.159
flat angles C4'-P-C4' energy: -61.213
flat angles P-C4'-P energy: -51.857
tors. eta vs tors. theta energy: -77.953
Dist. restrs. and SS energy: 19.728 (S_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: 315
Temperature: 1.300000
Total energy: -1008.621954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.621954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.026268 (E_RNA)
where:
Base-Base interactions energy: -731.837
where: short stacking energy: -273.468
Base-Backbone interact. energy: 3.247
local terms energy: -287.436015
where:
bonds (distance) C4'-P energy: -46.637
bonds (distance) P-C4' energy: -52.785
flat angles C4'-P-C4' energy: -64.689
flat angles P-C4'-P energy: -49.148
tors. eta vs tors. theta energy: -74.177
Dist. restrs. and SS energy: 7.404 (S_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: -917.863461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.863461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.598128 (E_RNA)
where:
Base-Base interactions energy: -670.713
where: short stacking energy: -274.789
Base-Backbone interact. energy: -2.972
local terms energy: -265.913247
where:
bonds (distance) C4'-P energy: -56.428
bonds (distance) P-C4' energy: -43.969
flat angles C4'-P-C4' energy: -64.329
flat angles P-C4'-P energy: -44.160
tors. eta vs tors. theta energy: -57.026
Dist. restrs. and SS energy: 21.735 (S_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: -1408.320911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.320911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.843595 (E_RNA)
where:
Base-Base interactions energy: -1003.612
where: short stacking energy: -415.480
Base-Backbone interact. energy: -3.465
local terms energy: -402.766969
where:
bonds (distance) C4'-P energy: -67.405
bonds (distance) P-C4' energy: -77.228
flat angles C4'-P-C4' energy: -78.820
flat angles P-C4'-P energy: -60.631
tors. eta vs tors. theta energy: -118.682
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: 2, replica: 8
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1335.412900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.412900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.032350 (E_RNA)
where:
Base-Base interactions energy: -960.914
where: short stacking energy: -387.043
Base-Backbone interact. energy: 2.356
local terms energy: -380.474526
where:
bonds (distance) C4'-P energy: -66.690
bonds (distance) P-C4' energy: -69.949
flat angles C4'-P-C4' energy: -84.088
flat angles P-C4'-P energy: -56.965
tors. eta vs tors. theta energy: -102.783
Dist. restrs. and SS energy: 3.619 (S_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: 316
Temperature: 1.000000
Total energy: -1324.160880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.736349 (E_RNA)
where:
Base-Base interactions energy: -951.214
where: short stacking energy: -366.708
Base-Backbone interact. energy: -2.022
local terms energy: -376.500442
where:
bonds (distance) C4'-P energy: -72.491
bonds (distance) P-C4' energy: -63.908
flat angles C4'-P-C4' energy: -79.887
flat angles P-C4'-P energy: -54.968
tors. eta vs tors. theta energy: -105.246
Dist. restrs. and SS energy: 5.575 (S_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: 316
Temperature: 1.050000
Total energy: -1260.197731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.197731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.817591 (E_RNA)
where:
Base-Base interactions energy: -926.109
where: short stacking energy: -369.143
Base-Backbone interact. energy: -1.429
local terms energy: -336.279568
where:
bonds (distance) C4'-P energy: -52.091
bonds (distance) P-C4' energy: -69.488
flat angles C4'-P-C4' energy: -77.435
flat angles P-C4'-P energy: -40.521
tors. eta vs tors. theta energy: -96.745
Dist. restrs. and SS energy: 3.620 (S_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: 316
Temperature: 1.100000
Total energy: -1204.979774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.979774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.142618 (E_RNA)
where:
Base-Base interactions energy: -868.545
where: short stacking energy: -351.100
Base-Backbone interact. energy: -0.664
local terms energy: -342.933589
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -68.384
flat angles C4'-P-C4' energy: -72.382
flat angles P-C4'-P energy: -46.662
tors. eta vs tors. theta energy: -94.368
Dist. restrs. and SS energy: 7.163 (S_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: 316
Temperature: 1.150000
Total energy: -1222.328154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.328154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.596560 (E_RNA)
where:
Base-Base interactions energy: -879.903
where: short stacking energy: -342.601
Base-Backbone interact. energy: -1.018
local terms energy: -343.674885
where:
bonds (distance) C4'-P energy: -65.212
bonds (distance) P-C4' energy: -64.383
flat angles C4'-P-C4' energy: -75.496
flat angles P-C4'-P energy: -42.111
tors. eta vs tors. theta energy: -96.472
Dist. restrs. and SS energy: 2.268 (S_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: 316
Temperature: 1.200000
Total energy: -1132.219429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.219429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.363691 (E_RNA)
where:
Base-Base interactions energy: -833.222
where: short stacking energy: -316.855
Base-Backbone interact. energy: -0.112
local terms energy: -304.029503
where:
bonds (distance) C4'-P energy: -54.918
bonds (distance) P-C4' energy: -54.016
flat angles C4'-P-C4' energy: -59.553
flat angles P-C4'-P energy: -48.097
tors. eta vs tors. theta energy: -87.446
Dist. restrs. and SS energy: 5.144 (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: 10
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1036.470409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.470409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.178219 (E_RNA)
where:
Base-Base interactions energy: -771.301
where: short stacking energy: -289.785
Base-Backbone interact. energy: 9.539
local terms energy: -288.416622
where:
bonds (distance) C4'-P energy: -45.019
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -78.406
flat angles P-C4'-P energy: -32.471
tors. eta vs tors. theta energy: -69.311
Dist. restrs. and SS energy: 13.708 (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: 2
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -1020.095747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.095747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.390162 (E_RNA)
where:
Base-Base interactions energy: -722.019
where: short stacking energy: -273.629
Base-Backbone interact. energy: -1.263
local terms energy: -306.107618
where:
bonds (distance) C4'-P energy: -63.265
bonds (distance) P-C4' energy: -55.790
flat angles C4'-P-C4' energy: -66.925
flat angles P-C4'-P energy: -44.889
tors. eta vs tors. theta energy: -75.238
Dist. restrs. and SS energy: 9.294 (S_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: -942.915660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.915660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.087303 (E_RNA)
where:
Base-Base interactions energy: -673.808
where: short stacking energy: -283.514
Base-Backbone interact. energy: -0.074
local terms energy: -282.205017
where:
bonds (distance) C4'-P energy: -44.789
bonds (distance) P-C4' energy: -63.629
flat angles C4'-P-C4' energy: -66.446
flat angles P-C4'-P energy: -38.281
tors. eta vs tors. theta energy: -69.060
Dist. restrs. and SS energy: 13.172 (S_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: -1391.423330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.365186 (E_RNA)
where:
Base-Base interactions energy: -987.521
where: short stacking energy: -419.211
Base-Backbone interact. energy: -0.237
local terms energy: -405.607328
where:
bonds (distance) C4'-P energy: -73.027
bonds (distance) P-C4' energy: -70.257
flat angles C4'-P-C4' energy: -87.584
flat angles P-C4'-P energy: -58.552
tors. eta vs tors. theta energy: -116.187
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: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1349.834088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.834088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.214558 (E_RNA)
where:
Base-Base interactions energy: -956.481
where: short stacking energy: -380.278
Base-Backbone interact. energy: -2.562
local terms energy: -396.172380
where:
bonds (distance) C4'-P energy: -78.297
bonds (distance) P-C4' energy: -68.774
flat angles C4'-P-C4' energy: -86.806
flat angles P-C4'-P energy: -59.105
tors. eta vs tors. theta energy: -103.191
Dist. restrs. and SS energy: 5.380 (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: 8
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1303.189977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.189977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.717352 (E_RNA)
where:
Base-Base interactions energy: -930.262
where: short stacking energy: -369.962
Base-Backbone interact. energy: -1.475
local terms energy: -373.980876
where:
bonds (distance) C4'-P energy: -69.372
bonds (distance) P-C4' energy: -75.405
flat angles C4'-P-C4' energy: -71.568
flat angles P-C4'-P energy: -53.220
tors. eta vs tors. theta energy: -104.416
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: 4, replica: 7
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1280.961699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.961699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.505821 (E_RNA)
where:
Base-Base interactions energy: -923.779
where: short stacking energy: -370.203
Base-Backbone interact. energy: 0.364
local terms energy: -362.091272
where:
bonds (distance) C4'-P energy: -71.586
bonds (distance) P-C4' energy: -53.810
flat angles C4'-P-C4' energy: -74.224
flat angles P-C4'-P energy: -59.834
tors. eta vs tors. theta energy: -102.637
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: 5, replica: 6
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1218.480045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.480045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.369002 (E_RNA)
where:
Base-Base interactions energy: -874.777
where: short stacking energy: -352.852
Base-Backbone interact. energy: -2.217
local terms energy: -347.374267
where:
bonds (distance) C4'-P energy: -52.885
bonds (distance) P-C4' energy: -68.248
flat angles C4'-P-C4' energy: -76.232
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -101.392
Dist. restrs. and SS energy: 5.889 (S_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: 317
Temperature: 1.150000
Total energy: -1173.990027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.990027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.309785 (E_RNA)
where:
Base-Base interactions energy: -845.712
where: short stacking energy: -329.622
Base-Backbone interact. energy: 4.003
local terms energy: -339.601393
where:
bonds (distance) C4'-P energy: -58.585
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -78.362
flat angles P-C4'-P energy: -53.286
tors. eta vs tors. theta energy: -86.276
Dist. restrs. and SS energy: 7.320 (S_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: 317
Temperature: 1.200000
Total energy: -1123.210868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.210868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.042398 (E_RNA)
where:
Base-Base interactions energy: -822.604
where: short stacking energy: -325.956
Base-Backbone interact. energy: -3.280
local terms energy: -310.158132
where:
bonds (distance) C4'-P energy: -47.813
bonds (distance) P-C4' energy: -57.225
flat angles C4'-P-C4' energy: -70.849
flat angles P-C4'-P energy: -45.381
tors. eta vs tors. theta energy: -88.890
Dist. restrs. and SS energy: 12.832 (S_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: -1053.600939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.600939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.953563 (E_RNA)
where:
Base-Base interactions energy: -765.808
where: short stacking energy: -300.631
Base-Backbone interact. energy: 3.079
local terms energy: -303.224176
where:
bonds (distance) C4'-P energy: -51.098
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -74.308
flat angles P-C4'-P energy: -36.726
tors. eta vs tors. theta energy: -80.461
Dist. restrs. and SS energy: 12.353 (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: 2
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -1024.705529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.705529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.491153 (E_RNA)
where:
Base-Base interactions energy: -740.539
where: short stacking energy: -281.855
Base-Backbone interact. energy: 2.997
local terms energy: -301.949574
where:
bonds (distance) C4'-P energy: -55.148
bonds (distance) P-C4' energy: -59.948
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -44.208
tors. eta vs tors. theta energy: -72.801
Dist. restrs. and SS energy: 14.786 (S_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: -925.118987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.118987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.522305 (E_RNA)
where:
Base-Base interactions energy: -673.362
where: short stacking energy: -260.681
Base-Backbone interact. energy: -2.115
local terms energy: -272.045588
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -55.540
flat angles C4'-P-C4' energy: -62.991
flat angles P-C4'-P energy: -34.619
tors. eta vs tors. theta energy: -64.477
Dist. restrs. and SS energy: 22.403 (S_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: 318
Temperature: 0.900000
Total energy: -1386.641138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.641138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.781202 (E_RNA)
where:
Base-Base interactions energy: -988.623
where: short stacking energy: -405.281
Base-Backbone interact. energy: -1.524
local terms energy: -397.634150
where:
bonds (distance) C4'-P energy: -75.928
bonds (distance) P-C4' energy: -76.326
flat angles C4'-P-C4' energy: -82.931
flat angles P-C4'-P energy: -48.508
tors. eta vs tors. theta energy: -113.941
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: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1360.971915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.971915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.999715 (E_RNA)
where:
Base-Base interactions energy: -984.518
where: short stacking energy: -393.278
Base-Backbone interact. energy: -0.275
local terms energy: -381.207442
where:
bonds (distance) C4'-P energy: -61.808
bonds (distance) P-C4' energy: -69.267
flat angles C4'-P-C4' energy: -81.045
flat angles P-C4'-P energy: -64.263
tors. eta vs tors. theta energy: -104.825
Dist. restrs. and SS energy: 5.028 (S_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: 318
Temperature: 1.000000
Total energy: -1296.614108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.614108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.902327 (E_RNA)
where:
Base-Base interactions energy: -938.563
where: short stacking energy: -382.304
Base-Backbone interact. energy: 1.139
local terms energy: -363.478504
where:
bonds (distance) C4'-P energy: -66.513
bonds (distance) P-C4' energy: -72.362
flat angles C4'-P-C4' energy: -72.773
flat angles P-C4'-P energy: -49.501
tors. eta vs tors. theta energy: -102.329
Dist. restrs. and SS energy: 4.288 (S_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: 318
Temperature: 1.050000
Total energy: -1318.138423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.138423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.715439 (E_RNA)
where:
Base-Base interactions energy: -940.124
where: short stacking energy: -396.173
Base-Backbone interact. energy: -2.582
local terms energy: -380.010109
where:
bonds (distance) C4'-P energy: -72.621
bonds (distance) P-C4' energy: -77.785
flat angles C4'-P-C4' energy: -68.195
flat angles P-C4'-P energy: -54.722
tors. eta vs tors. theta energy: -106.687
Dist. restrs. and SS energy: 4.577 (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: 6
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1224.010392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.010392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.912607 (E_RNA)
where:
Base-Base interactions energy: -877.622
where: short stacking energy: -354.471
Base-Backbone interact. energy: -2.400
local terms energy: -347.890916
where:
bonds (distance) C4'-P energy: -65.602
bonds (distance) P-C4' energy: -72.119
flat angles C4'-P-C4' energy: -79.846
flat angles P-C4'-P energy: -32.732
tors. eta vs tors. theta energy: -97.592
Dist. restrs. and SS energy: 3.902 (S_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: 318
Temperature: 1.150000
Total energy: -1180.518165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.518165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.611075 (E_RNA)
where:
Base-Base interactions energy: -861.039
where: short stacking energy: -337.813
Base-Backbone interact. energy: -2.233
local terms energy: -329.338239
where:
bonds (distance) C4'-P energy: -59.202
bonds (distance) P-C4' energy: -62.721
flat angles C4'-P-C4' energy: -77.501
flat angles P-C4'-P energy: -41.195
tors. eta vs tors. theta energy: -88.720
Dist. restrs. and SS energy: 12.093 (S_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: 318
Temperature: 1.200000
Total energy: -1133.365039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.365039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.882481 (E_RNA)
where:
Base-Base interactions energy: -815.454
where: short stacking energy: -306.790
Base-Backbone interact. energy: -0.601
local terms energy: -324.827406
where:
bonds (distance) C4'-P energy: -61.529
bonds (distance) P-C4' energy: -66.457
flat angles C4'-P-C4' energy: -61.658
flat angles P-C4'-P energy: -44.138
tors. eta vs tors. theta energy: -91.046
Dist. restrs. and SS energy: 7.517 (S_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: -1046.460483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.460483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.207051 (E_RNA)
where:
Base-Base interactions energy: -768.742
where: short stacking energy: -323.823
Base-Backbone interact. energy: 6.380
local terms energy: -295.845228
where:
bonds (distance) C4'-P energy: -50.429
bonds (distance) P-C4' energy: -58.468
flat angles C4'-P-C4' energy: -70.710
flat angles P-C4'-P energy: -33.534
tors. eta vs tors. theta energy: -82.704
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: 9, replica: 2
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -1052.292919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.292919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.546643 (E_RNA)
where:
Base-Base interactions energy: -759.230
where: short stacking energy: -305.024
Base-Backbone interact. energy: 2.196
local terms energy: -308.512330
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -68.183
flat angles P-C4'-P energy: -46.686
tors. eta vs tors. theta energy: -78.825
Dist. restrs. and SS energy: 13.254 (S_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: -917.981549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.981549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.281708 (E_RNA)
where:
Base-Base interactions energy: -663.274
where: short stacking energy: -238.453
Base-Backbone interact. energy: -1.134
local terms energy: -261.873852
where:
bonds (distance) C4'-P energy: -63.924
bonds (distance) P-C4' energy: -37.899
flat angles C4'-P-C4' energy: -72.001
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -64.836
Dist. restrs. and SS energy: 8.300 (S_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: 319
Temperature: 0.900000
Total energy: -1399.046536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.469367 (E_RNA)
where:
Base-Base interactions energy: -995.986
where: short stacking energy: -403.283
Base-Backbone interact. energy: 0.265
local terms energy: -404.747592
where:
bonds (distance) C4'-P energy: -69.753
bonds (distance) P-C4' energy: -76.489
flat angles C4'-P-C4' energy: -81.213
flat angles P-C4'-P energy: -60.761
tors. eta vs tors. theta energy: -116.532
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: 2, replica: 8
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1327.026710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.026710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.001948 (E_RNA)
where:
Base-Base interactions energy: -950.976
where: short stacking energy: -390.669
Base-Backbone interact. energy: 0.682
local terms energy: -380.707790
where:
bonds (distance) C4'-P energy: -73.286
bonds (distance) P-C4' energy: -76.532
flat angles C4'-P-C4' energy: -74.870
flat angles P-C4'-P energy: -47.381
tors. eta vs tors. theta energy: -108.639
Dist. restrs. and SS energy: 3.975 (S_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: 319
Temperature: 1.000000
Total energy: -1337.465562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.465562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.437190 (E_RNA)
where:
Base-Base interactions energy: -957.423
where: short stacking energy: -376.086
Base-Backbone interact. energy: -0.697
local terms energy: -383.316886
where:
bonds (distance) C4'-P energy: -64.366
bonds (distance) P-C4' energy: -75.687
flat angles C4'-P-C4' energy: -82.594
flat angles P-C4'-P energy: -57.354
tors. eta vs tors. theta energy: -103.315
Dist. restrs. and SS energy: 3.972 (S_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: 319
Temperature: 1.050000
Total energy: -1282.524308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.524308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.174697 (E_RNA)
where:
Base-Base interactions energy: -911.262
where: short stacking energy: -357.668
Base-Backbone interact. energy: -0.517
local terms energy: -374.395249
where:
bonds (distance) C4'-P energy: -69.029
bonds (distance) P-C4' energy: -65.066
flat angles C4'-P-C4' energy: -81.220
flat angles P-C4'-P energy: -48.963
tors. eta vs tors. theta energy: -110.117
Dist. restrs. and SS energy: 3.650 (S_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: 319
Temperature: 1.100000
Total energy: -1215.740812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.740812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.489639 (E_RNA)
where:
Base-Base interactions energy: -871.799
where: short stacking energy: -359.340
Base-Backbone interact. energy: -2.212
local terms energy: -346.478832
where:
bonds (distance) C4'-P energy: -64.692
bonds (distance) P-C4' energy: -66.569
flat angles C4'-P-C4' energy: -72.927
flat angles P-C4'-P energy: -49.741
tors. eta vs tors. theta energy: -92.550
Dist. restrs. and SS energy: 4.749 (S_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: 319
Temperature: 1.150000
Total energy: -1186.347990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.347990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.492088 (E_RNA)
where:
Base-Base interactions energy: -885.038
where: short stacking energy: -356.176
Base-Backbone interact. energy: -0.527
local terms energy: -316.927355
where:
bonds (distance) C4'-P energy: -61.646
bonds (distance) P-C4' energy: -69.379
flat angles C4'-P-C4' energy: -65.263
flat angles P-C4'-P energy: -28.943
tors. eta vs tors. theta energy: -91.697
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: 7, replica: 1
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1186.585735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.585735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.693090 (E_RNA)
where:
Base-Base interactions energy: -858.034
where: short stacking energy: -336.049
Base-Backbone interact. energy: 1.372
local terms energy: -334.030869
where:
bonds (distance) C4'-P energy: -66.816
bonds (distance) P-C4' energy: -64.789
flat angles C4'-P-C4' energy: -72.232
flat angles P-C4'-P energy: -38.103
tors. eta vs tors. theta energy: -92.090
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: 8, replica: 2
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1059.674998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.674998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.311189 (E_RNA)
where:
Base-Base interactions energy: -759.777
where: short stacking energy: -304.991
Base-Backbone interact. energy: -2.050
local terms energy: -313.483331
where:
bonds (distance) C4'-P energy: -61.868
bonds (distance) P-C4' energy: -67.687
flat angles C4'-P-C4' energy: -73.306
flat angles P-C4'-P energy: -32.578
tors. eta vs tors. theta energy: -78.044
Dist. restrs. and SS energy: 15.636 (S_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: 319
Temperature: 1.300000
Total energy: -996.567724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.567724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.335513 (E_RNA)
where:
Base-Base interactions energy: -730.861
where: short stacking energy: -306.027
Base-Backbone interact. energy: 2.551
local terms energy: -281.025684
where:
bonds (distance) C4'-P energy: -45.425
bonds (distance) P-C4' energy: -61.237
flat angles C4'-P-C4' energy: -60.758
flat angles P-C4'-P energy: -44.408
tors. eta vs tors. theta energy: -69.197
Dist. restrs. and SS energy: 12.768 (S_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: -961.697296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.697296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.591016 (E_RNA)
where:
Base-Base interactions energy: -715.323
where: short stacking energy: -283.121
Base-Backbone interact. energy: 5.500
local terms energy: -267.768277
where:
bonds (distance) C4'-P energy: -41.635
bonds (distance) P-C4' energy: -59.298
flat angles C4'-P-C4' energy: -52.214
flat angles P-C4'-P energy: -42.554
tors. eta vs tors. theta energy: -72.067
Dist. restrs. and SS energy: 15.894 (S_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: 320
Temperature: 0.900000
Total energy: -1387.265694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.265694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.893353 (E_RNA)
where:
Base-Base interactions energy: -981.122
where: short stacking energy: -397.899
Base-Backbone interact. energy: -0.873
local terms energy: -407.898386
where:
bonds (distance) C4'-P energy: -74.480
bonds (distance) P-C4' energy: -78.400
flat angles C4'-P-C4' energy: -86.033
flat angles P-C4'-P energy: -54.340
tors. eta vs tors. theta energy: -114.645
Dist. restrs. and SS energy: 2.628 (S_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: 320
Temperature: 0.950000
Total energy: -1325.497098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.407963 (E_RNA)
where:
Base-Base interactions energy: -936.340
where: short stacking energy: -385.293
Base-Backbone interact. energy: -0.556
local terms energy: -392.511533
where:
bonds (distance) C4'-P energy: -67.048
bonds (distance) P-C4' energy: -70.682
flat angles C4'-P-C4' energy: -84.183
flat angles P-C4'-P energy: -60.853
tors. eta vs tors. theta energy: -109.745
Dist. restrs. and SS energy: 3.911 (S_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: 320
Temperature: 1.000000
Total energy: -1328.747648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.747648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.168462 (E_RNA)
where:
Base-Base interactions energy: -963.003
where: short stacking energy: -388.449
Base-Backbone interact. energy: -0.667
local terms energy: -367.498973
where:
bonds (distance) C4'-P energy: -56.256
bonds (distance) P-C4' energy: -71.573
flat angles C4'-P-C4' energy: -81.119
flat angles P-C4'-P energy: -56.511
tors. eta vs tors. theta energy: -102.041
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: 4, replica: 7
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1297.556642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.556642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.530059 (E_RNA)
where:
Base-Base interactions energy: -932.147
where: short stacking energy: -379.408
Base-Backbone interact. energy: -1.913
local terms energy: -369.470130
where:
bonds (distance) C4'-P energy: -70.879
bonds (distance) P-C4' energy: -62.356
flat angles C4'-P-C4' energy: -68.997
flat angles P-C4'-P energy: -54.107
tors. eta vs tors. theta energy: -113.132
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: 5, replica: 6
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1228.998072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.998072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.783263 (E_RNA)
where:
Base-Base interactions energy: -879.440
where: short stacking energy: -342.470
Base-Backbone interact. energy: -3.601
local terms energy: -352.742335
where:
bonds (distance) C4'-P energy: -72.335
bonds (distance) P-C4' energy: -52.326
flat angles C4'-P-C4' energy: -69.657
flat angles P-C4'-P energy: -53.445
tors. eta vs tors. theta energy: -104.979
Dist. restrs. and SS energy: 6.785 (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: 9
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1194.783716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.783716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.492404 (E_RNA)
where:
Base-Base interactions energy: -852.062
where: short stacking energy: -348.827
Base-Backbone interact. energy: 2.262
local terms energy: -352.692532
where:
bonds (distance) C4'-P energy: -64.664
bonds (distance) P-C4' energy: -67.069
flat angles C4'-P-C4' energy: -72.462
flat angles P-C4'-P energy: -51.754
tors. eta vs tors. theta energy: -96.744
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: 7, replica: 1
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -1127.394106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.394106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.725545 (E_RNA)
where:
Base-Base interactions energy: -851.523
where: short stacking energy: -314.899
Base-Backbone interact. energy: -0.144
local terms energy: -287.058794
where:
bonds (distance) C4'-P energy: -61.927
bonds (distance) P-C4' energy: -53.821
flat angles C4'-P-C4' energy: -58.453
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -87.450
Dist. restrs. and SS energy: 11.331 (S_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: 320
Temperature: 1.250000
Total energy: -1057.742842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.963638 (E_RNA)
where:
Base-Base interactions energy: -754.224
where: short stacking energy: -292.225
Base-Backbone interact. energy: -1.745
local terms energy: -314.994259
where:
bonds (distance) C4'-P energy: -60.518
bonds (distance) P-C4' energy: -70.228
flat angles C4'-P-C4' energy: -63.422
flat angles P-C4'-P energy: -50.602
tors. eta vs tors. theta energy: -70.224
Dist. restrs. and SS energy: 13.221 (S_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: 320
Temperature: 1.300000
Total energy: -1000.006511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.006511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.776270 (E_RNA)
where:
Base-Base interactions energy: -723.258
where: short stacking energy: -286.955
Base-Backbone interact. energy: 3.637
local terms energy: -296.154834
where:
bonds (distance) C4'-P energy: -53.160
bonds (distance) P-C4' energy: -56.694
flat angles C4'-P-C4' energy: -68.320
flat angles P-C4'-P energy: -45.517
tors. eta vs tors. theta energy: -72.464
Dist. restrs. and SS energy: 15.770 (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: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -932.876006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.876006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.504046 (E_RNA)
where:
Base-Base interactions energy: -690.630
where: short stacking energy: -246.316
Base-Backbone interact. energy: -1.296
local terms energy: -248.578255
where:
bonds (distance) C4'-P energy: -54.380
bonds (distance) P-C4' energy: -60.048
flat angles C4'-P-C4' energy: -47.641
flat angles P-C4'-P energy: -25.473
tors. eta vs tors. theta energy: -61.036
Dist. restrs. and SS energy: 7.628 (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: 5
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1396.751676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.751676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.498156 (E_RNA)
where:
Base-Base interactions energy: -999.105
where: short stacking energy: -403.125
Base-Backbone interact. energy: -0.761
local terms energy: -398.631783
where:
bonds (distance) C4'-P energy: -74.095
bonds (distance) P-C4' energy: -69.476
flat angles C4'-P-C4' energy: -86.026
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -116.084
Dist. restrs. and SS energy: 1.746 (S_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: 321
Temperature: 0.950000
Total energy: -1355.160302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.160302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.044372 (E_RNA)
where:
Base-Base interactions energy: -966.794
where: short stacking energy: -397.115
Base-Backbone interact. energy: -2.115
local terms energy: -389.135421
where:
bonds (distance) C4'-P energy: -71.683
bonds (distance) P-C4' energy: -72.441
flat angles C4'-P-C4' energy: -76.878
flat angles P-C4'-P energy: -54.883
tors. eta vs tors. theta energy: -113.250
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: 3, replica: 4
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1327.932555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.932555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.739736 (E_RNA)
where:
Base-Base interactions energy: -949.450
where: short stacking energy: -382.545
Base-Backbone interact. energy: -3.349
local terms energy: -380.940896
where:
bonds (distance) C4'-P energy: -66.653
bonds (distance) P-C4' energy: -74.986
flat angles C4'-P-C4' energy: -81.997
flat angles P-C4'-P energy: -56.112
tors. eta vs tors. theta energy: -101.193
Dist. restrs. and SS energy: 5.807 (S_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: 321
Temperature: 1.050000
Total energy: -1268.467212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.722486 (E_RNA)
where:
Base-Base interactions energy: -912.429
where: short stacking energy: -369.182
Base-Backbone interact. energy: -2.294
local terms energy: -355.998863
where:
bonds (distance) C4'-P energy: -67.703
bonds (distance) P-C4' energy: -75.406
flat angles C4'-P-C4' energy: -61.996
flat angles P-C4'-P energy: -50.867
tors. eta vs tors. theta energy: -100.026
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: 5, replica: 7
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1268.541009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.541009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.494174 (E_RNA)
where:
Base-Base interactions energy: -933.403
where: short stacking energy: -377.982
Base-Backbone interact. energy: -0.645
local terms energy: -338.445710
where:
bonds (distance) C4'-P energy: -70.527
bonds (distance) P-C4' energy: -47.289
flat angles C4'-P-C4' energy: -79.578
flat angles P-C4'-P energy: -37.391
tors. eta vs tors. theta energy: -103.661
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: 6, replica: 1
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1187.409223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.409223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.071701 (E_RNA)
where:
Base-Base interactions energy: -842.498
where: short stacking energy: -317.856
Base-Backbone interact. energy: -5.118
local terms energy: -348.456376
where:
bonds (distance) C4'-P energy: -67.137
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -69.150
flat angles P-C4'-P energy: -50.893
tors. eta vs tors. theta energy: -104.491
Dist. restrs. and SS energy: 8.662 (S_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: -1190.385765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.385765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.851613 (E_RNA)
where:
Base-Base interactions energy: -878.264
where: short stacking energy: -334.287
Base-Backbone interact. energy: -0.776
local terms energy: -316.811139
where:
bonds (distance) C4'-P energy: -58.648
bonds (distance) P-C4' energy: -55.397
flat angles C4'-P-C4' energy: -78.360
flat angles P-C4'-P energy: -46.077
tors. eta vs tors. theta energy: -78.329
Dist. restrs. and SS energy: 5.466 (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: 2
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -1081.975281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.975281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.270527 (E_RNA)
where:
Base-Base interactions energy: -777.894
where: short stacking energy: -317.659
Base-Backbone interact. energy: 3.208
local terms energy: -318.584583
where:
bonds (distance) C4'-P energy: -56.845
bonds (distance) P-C4' energy: -69.741
flat angles C4'-P-C4' energy: -72.285
flat angles P-C4'-P energy: -43.809
tors. eta vs tors. theta energy: -75.906
Dist. restrs. and SS energy: 11.295 (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: 10
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -1004.084679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.084679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.006712 (E_RNA)
where:
Base-Base interactions energy: -726.508
where: short stacking energy: -294.365
Base-Backbone interact. energy: -0.491
local terms energy: -289.007937
where:
bonds (distance) C4'-P energy: -60.465
bonds (distance) P-C4' energy: -49.543
flat angles C4'-P-C4' energy: -64.256
flat angles P-C4'-P energy: -35.695
tors. eta vs tors. theta energy: -79.049
Dist. restrs. and SS energy: 11.922 (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: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -897.976612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.976612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.049310 (E_RNA)
where:
Base-Base interactions energy: -639.503
where: short stacking energy: -248.100
Base-Backbone interact. energy: -0.038
local terms energy: -272.508016
where:
bonds (distance) C4'-P energy: -59.549
bonds (distance) P-C4' energy: -61.444
flat angles C4'-P-C4' energy: -57.054
flat angles P-C4'-P energy: -39.021
tors. eta vs tors. theta energy: -55.440
Dist. restrs. and SS energy: 14.073 (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: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1407.161919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.161919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.927839 (E_RNA)
where:
Base-Base interactions energy: -992.386
where: short stacking energy: -395.378
Base-Backbone interact. energy: -0.552
local terms energy: -415.989422
where:
bonds (distance) C4'-P energy: -72.432
bonds (distance) P-C4' energy: -81.044
flat angles C4'-P-C4' energy: -88.110
flat angles P-C4'-P energy: -57.294
tors. eta vs tors. theta energy: -117.110
Dist. restrs. and SS energy: 1.766 (S_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: -1324.601525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.601525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.544958 (E_RNA)
where:
Base-Base interactions energy: -951.419
where: short stacking energy: -404.269
Base-Backbone interact. energy: -3.399
local terms energy: -372.727249
where:
bonds (distance) C4'-P energy: -67.101
bonds (distance) P-C4' energy: -67.724
flat angles C4'-P-C4' energy: -83.648
flat angles P-C4'-P energy: -45.134
tors. eta vs tors. theta energy: -109.120
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: 3, replica: 4
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1320.076767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.076767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.898345 (E_RNA)
where:
Base-Base interactions energy: -947.425
where: short stacking energy: -382.211
Base-Backbone interact. energy: -2.724
local terms energy: -374.748715
where:
bonds (distance) C4'-P energy: -61.670
bonds (distance) P-C4' energy: -67.706
flat angles C4'-P-C4' energy: -81.986
flat angles P-C4'-P energy: -50.703
tors. eta vs tors. theta energy: -112.684
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: 4, replica: 6
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1244.791551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.791551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.316706 (E_RNA)
where:
Base-Base interactions energy: -883.394
where: short stacking energy: -352.740
Base-Backbone interact. energy: -1.346
local terms energy: -363.576454
where:
bonds (distance) C4'-P energy: -68.125
bonds (distance) P-C4' energy: -59.534
flat angles C4'-P-C4' energy: -80.721
flat angles P-C4'-P energy: -50.519
tors. eta vs tors. theta energy: -104.678
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: 5, replica: 1
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1216.302308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.302308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.040920 (E_RNA)
where:
Base-Base interactions energy: -881.913
where: short stacking energy: -344.568
Base-Backbone interact. energy: -4.207
local terms energy: -334.920174
where:
bonds (distance) C4'-P energy: -57.155
bonds (distance) P-C4' energy: -60.957
flat angles C4'-P-C4' energy: -74.583
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -96.567
Dist. restrs. and SS energy: 4.739 (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: 7
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1225.556569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.556569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.846167 (E_RNA)
where:
Base-Base interactions energy: -881.712
where: short stacking energy: -358.158
Base-Backbone interact. energy: 0.129
local terms energy: -349.263567
where:
bonds (distance) C4'-P energy: -57.390
bonds (distance) P-C4' energy: -75.390
flat angles C4'-P-C4' energy: -70.001
flat angles P-C4'-P energy: -47.043
tors. eta vs tors. theta energy: -99.439
Dist. restrs. and SS energy: 5.290 (S_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: 322
Temperature: 1.200000
Total energy: -1108.649607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.649607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.270265 (E_RNA)
where:
Base-Base interactions energy: -796.971
where: short stacking energy: -294.078
Base-Backbone interact. energy: 0.614
local terms energy: -316.913181
where:
bonds (distance) C4'-P energy: -62.654
bonds (distance) P-C4' energy: -51.873
flat angles C4'-P-C4' energy: -68.023
flat angles P-C4'-P energy: -53.764
tors. eta vs tors. theta energy: -80.599
Dist. restrs. and SS energy: 4.621 (S_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: 322
Temperature: 1.250000
Total energy: -1126.131111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.131111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.329845 (E_RNA)
where:
Base-Base interactions energy: -815.359
where: short stacking energy: -318.383
Base-Backbone interact. energy: 0.892
local terms energy: -318.863413
where:
bonds (distance) C4'-P energy: -51.431
bonds (distance) P-C4' energy: -62.546
flat angles C4'-P-C4' energy: -71.005
flat angles P-C4'-P energy: -44.765
tors. eta vs tors. theta energy: -89.116
Dist. restrs. and SS energy: 7.199 (S_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: 322
Temperature: 1.300000
Total energy: -983.149481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.149481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.147041 (E_RNA)
where:
Base-Base interactions energy: -718.072
where: short stacking energy: -287.996
Base-Backbone interact. energy: 4.181
local terms energy: -284.255433
where:
bonds (distance) C4'-P energy: -53.608
bonds (distance) P-C4' energy: -51.186
flat angles C4'-P-C4' energy: -75.463
flat angles P-C4'-P energy: -32.157
tors. eta vs tors. theta energy: -71.840
Dist. restrs. and SS energy: 14.998 (S_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: -906.118717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.118717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.674426 (E_RNA)
where:
Base-Base interactions energy: -652.514
where: short stacking energy: -235.866
Base-Backbone interact. energy: -1.922
local terms energy: -265.238450
where:
bonds (distance) C4'-P energy: -49.798
bonds (distance) P-C4' energy: -54.616
flat angles C4'-P-C4' energy: -68.937
flat angles P-C4'-P energy: -34.227
tors. eta vs tors. theta energy: -57.660
Dist. restrs. and SS energy: 13.556 (S_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: -1385.150795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.150795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.323446 (E_RNA)
where:
Base-Base interactions energy: -976.794
where: short stacking energy: -402.547
Base-Backbone interact. energy: -0.037
local terms energy: -411.492202
where:
bonds (distance) C4'-P energy: -67.873
bonds (distance) P-C4' energy: -79.364
flat angles C4'-P-C4' energy: -86.250
flat angles P-C4'-P energy: -62.535
tors. eta vs tors. theta energy: -115.471
Dist. restrs. and SS energy: 3.173 (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: 4
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1343.468382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.468382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.923033 (E_RNA)
where:
Base-Base interactions energy: -953.052
where: short stacking energy: -377.199
Base-Backbone interact. energy: -1.663
local terms energy: -394.207592
where:
bonds (distance) C4'-P energy: -71.696
bonds (distance) P-C4' energy: -71.796
flat angles C4'-P-C4' energy: -84.454
flat angles P-C4'-P energy: -57.128
tors. eta vs tors. theta energy: -109.134
Dist. restrs. and SS energy: 5.455 (S_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: 323
Temperature: 1.000000
Total energy: -1308.243031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.243031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.382017 (E_RNA)
where:
Base-Base interactions energy: -926.119
where: short stacking energy: -385.376
Base-Backbone interact. energy: 0.670
local terms energy: -385.932809
where:
bonds (distance) C4'-P energy: -56.985
bonds (distance) P-C4' energy: -73.201
flat angles C4'-P-C4' energy: -78.682
flat angles P-C4'-P energy: -60.188
tors. eta vs tors. theta energy: -116.876
Dist. restrs. and SS energy: 3.139 (S_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: -1269.322187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.055603 (E_RNA)
where:
Base-Base interactions energy: -905.141
where: short stacking energy: -376.708
Base-Backbone interact. energy: -2.093
local terms energy: -363.821624
where:
bonds (distance) C4'-P energy: -68.152
bonds (distance) P-C4' energy: -73.059
flat angles C4'-P-C4' energy: -67.683
flat angles P-C4'-P energy: -43.861
tors. eta vs tors. theta energy: -111.066
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: 5, replica: 1
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1214.395589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.243856 (E_RNA)
where:
Base-Base interactions energy: -890.135
where: short stacking energy: -345.471
Base-Backbone interact. energy: -2.313
local terms energy: -329.795632
where:
bonds (distance) C4'-P energy: -56.508
bonds (distance) P-C4' energy: -68.689
flat angles C4'-P-C4' energy: -66.996
flat angles P-C4'-P energy: -36.328
tors. eta vs tors. theta energy: -101.274
Dist. restrs. and SS energy: 7.848 (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: 323
Temperature: 1.150000
Total energy: -1225.624409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.624409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.719494 (E_RNA)
where:
Base-Base interactions energy: -884.417
where: short stacking energy: -340.511
Base-Backbone interact. energy: -2.675
local terms energy: -343.627336
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -73.541
flat angles C4'-P-C4' energy: -65.652
flat angles P-C4'-P energy: -48.297
tors. eta vs tors. theta energy: -95.564
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: 7, replica: 2
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1116.163992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.163992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.747166 (E_RNA)
where:
Base-Base interactions energy: -809.818
where: short stacking energy: -337.358
Base-Backbone interact. energy: -2.153
local terms energy: -315.776460
where:
bonds (distance) C4'-P energy: -51.420
bonds (distance) P-C4' energy: -51.265
flat angles C4'-P-C4' energy: -72.275
flat angles P-C4'-P energy: -52.433
tors. eta vs tors. theta energy: -88.384
Dist. restrs. and SS energy: 11.583 (S_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: 323
Temperature: 1.250000
Total energy: -1097.431984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.431984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.340474 (E_RNA)
where:
Base-Base interactions energy: -826.971
where: short stacking energy: -333.627
Base-Backbone interact. energy: -1.034
local terms energy: -278.335543
where:
bonds (distance) C4'-P energy: -40.452
bonds (distance) P-C4' energy: -50.166
flat angles C4'-P-C4' energy: -62.225
flat angles P-C4'-P energy: -31.603
tors. eta vs tors. theta energy: -93.890
Dist. restrs. and SS energy: 8.908 (S_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: 323
Temperature: 1.300000
Total energy: -998.003377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.003377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.250386 (E_RNA)
where:
Base-Base interactions energy: -723.079
where: short stacking energy: -293.012
Base-Backbone interact. energy: 0.277
local terms energy: -284.447999
where:
bonds (distance) C4'-P energy: -60.901
bonds (distance) P-C4' energy: -58.521
flat angles C4'-P-C4' energy: -67.760
flat angles P-C4'-P energy: -31.766
tors. eta vs tors. theta energy: -65.499
Dist. restrs. and SS energy: 9.247 (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: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -891.850129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.850129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.139216 (E_RNA)
where:
Base-Base interactions energy: -656.584
where: short stacking energy: -278.490
Base-Backbone interact. energy: -1.611
local terms energy: -258.944354
where:
bonds (distance) C4'-P energy: -59.640
bonds (distance) P-C4' energy: -51.242
flat angles C4'-P-C4' energy: -58.526
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -70.422
Dist. restrs. and SS energy: 25.289 (S_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: -1419.321225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.321225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.252619 (E_RNA)
where:
Base-Base interactions energy: -1033.611
where: short stacking energy: -423.329
Base-Backbone interact. energy: -1.571
local terms energy: -386.070921
where:
bonds (distance) C4'-P energy: -70.573
bonds (distance) P-C4' energy: -68.473
flat angles C4'-P-C4' energy: -82.424
flat angles P-C4'-P energy: -47.816
tors. eta vs tors. theta energy: -116.785
Dist. restrs. and SS energy: 1.931 (S_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: 324
Temperature: 0.950000
Total energy: -1342.756743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.756743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.257548 (E_RNA)
where:
Base-Base interactions energy: -951.085
where: short stacking energy: -389.669
Base-Backbone interact. energy: -1.698
local terms energy: -392.474932
where:
bonds (distance) C4'-P energy: -72.873
bonds (distance) P-C4' energy: -76.015
flat angles C4'-P-C4' energy: -79.191
flat angles P-C4'-P energy: -55.439
tors. eta vs tors. theta energy: -108.957
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: 3, replica: 8
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1327.923260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.923260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.980901 (E_RNA)
where:
Base-Base interactions energy: -945.291
where: short stacking energy: -403.611
Base-Backbone interact. energy: 3.845
local terms energy: -390.535286
where:
bonds (distance) C4'-P energy: -60.901
bonds (distance) P-C4' energy: -74.138
flat angles C4'-P-C4' energy: -77.650
flat angles P-C4'-P energy: -53.244
tors. eta vs tors. theta energy: -124.602
Dist. restrs. and SS energy: 4.058 (S_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: -1269.468041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.468041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.983641 (E_RNA)
where:
Base-Base interactions energy: -918.463
where: short stacking energy: -385.285
Base-Backbone interact. energy: -1.323
local terms energy: -353.197662
where:
bonds (distance) C4'-P energy: -51.899
bonds (distance) P-C4' energy: -64.204
flat angles C4'-P-C4' energy: -75.086
flat angles P-C4'-P energy: -58.633
tors. eta vs tors. theta energy: -103.376
Dist. restrs. and SS energy: 3.516 (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: 7
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1223.577621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.577621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.937673 (E_RNA)
where:
Base-Base interactions energy: -878.797
where: short stacking energy: -323.914
Base-Backbone interact. energy: 2.836
local terms energy: -351.977648
where:
bonds (distance) C4'-P energy: -64.542
bonds (distance) P-C4' energy: -73.586
flat angles C4'-P-C4' energy: -73.764
flat angles P-C4'-P energy: -51.436
tors. eta vs tors. theta energy: -88.648
Dist. restrs. and SS energy: 4.360 (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: 1
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -1189.989388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.989388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.688419 (E_RNA)
where:
Base-Base interactions energy: -865.284
where: short stacking energy: -351.244
Base-Backbone interact. energy: 1.187
local terms energy: -327.591467
where:
bonds (distance) C4'-P energy: -50.545
bonds (distance) P-C4' energy: -77.011
flat angles C4'-P-C4' energy: -60.375
flat angles P-C4'-P energy: -48.154
tors. eta vs tors. theta energy: -91.506
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: 2
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1103.592317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.592317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.658539 (E_RNA)
where:
Base-Base interactions energy: -777.569
where: short stacking energy: -320.871
Base-Backbone interact. energy: -3.018
local terms energy: -330.071794
where:
bonds (distance) C4'-P energy: -62.565
bonds (distance) P-C4' energy: -69.324
flat angles C4'-P-C4' energy: -72.009
flat angles P-C4'-P energy: -42.171
tors. eta vs tors. theta energy: -84.002
Dist. restrs. and SS energy: 7.066 (S_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: 324
Temperature: 1.250000
Total energy: -1098.346469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.346469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.514435 (E_RNA)
where:
Base-Base interactions energy: -754.103
where: short stacking energy: -293.366
Base-Backbone interact. energy: 0.184
local terms energy: -352.594743
where:
bonds (distance) C4'-P energy: -70.631
bonds (distance) P-C4' energy: -70.074
flat angles C4'-P-C4' energy: -72.165
flat angles P-C4'-P energy: -48.474
tors. eta vs tors. theta energy: -91.251
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: 9, replica: 10
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -1025.469695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.469695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.289144 (E_RNA)
where:
Base-Base interactions energy: -727.019
where: short stacking energy: -280.018
Base-Backbone interact. energy: 3.212
local terms energy: -316.482471
where:
bonds (distance) C4'-P energy: -63.021
bonds (distance) P-C4' energy: -68.866
flat angles C4'-P-C4' energy: -60.098
flat angles P-C4'-P energy: -39.474
tors. eta vs tors. theta energy: -85.023
Dist. restrs. and SS energy: 14.819 (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: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -905.059899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.059899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.374108 (E_RNA)
where:
Base-Base interactions energy: -641.547
where: short stacking energy: -244.506
Base-Backbone interact. energy: -5.137
local terms energy: -274.689644
where:
bonds (distance) C4'-P energy: -63.423
bonds (distance) P-C4' energy: -44.322
flat angles C4'-P-C4' energy: -64.299
flat angles P-C4'-P energy: -36.649
tors. eta vs tors. theta energy: -65.997
Dist. restrs. and SS energy: 16.314 (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: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1380.804490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.804490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.169610 (E_RNA)
where:
Base-Base interactions energy: -1008.844
where: short stacking energy: -423.098
Base-Backbone interact. energy: 0.093
local terms energy: -373.418872
where:
bonds (distance) C4'-P energy: -63.355
bonds (distance) P-C4' energy: -68.720
flat angles C4'-P-C4' energy: -79.398
flat angles P-C4'-P energy: -47.583
tors. eta vs tors. theta energy: -114.363
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: 325
Temperature: 0.950000
Total energy: -1329.745900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.745900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.386414 (E_RNA)
where:
Base-Base interactions energy: -945.128
where: short stacking energy: -393.644
Base-Backbone interact. energy: -1.493
local terms energy: -386.765019
where:
bonds (distance) C4'-P energy: -64.107
bonds (distance) P-C4' energy: -68.878
flat angles C4'-P-C4' energy: -85.138
flat angles P-C4'-P energy: -56.937
tors. eta vs tors. theta energy: -111.706
Dist. restrs. and SS energy: 3.641 (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: 4
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1307.424464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.424464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.013328 (E_RNA)
where:
Base-Base interactions energy: -952.673
where: short stacking energy: -396.072
Base-Backbone interact. energy: -2.359
local terms energy: -355.980700
where:
bonds (distance) C4'-P energy: -56.342
bonds (distance) P-C4' energy: -62.349
flat angles C4'-P-C4' energy: -79.631
flat angles P-C4'-P energy: -53.033
tors. eta vs tors. theta energy: -104.626
Dist. restrs. and SS energy: 3.589 (S_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: -1283.493916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.493916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.582273 (E_RNA)
where:
Base-Base interactions energy: -928.678
where: short stacking energy: -369.904
Base-Backbone interact. energy: -1.093
local terms energy: -356.810930
where:
bonds (distance) C4'-P energy: -55.963
bonds (distance) P-C4' energy: -64.252
flat angles C4'-P-C4' energy: -81.347
flat angles P-C4'-P energy: -52.284
tors. eta vs tors. theta energy: -102.965
Dist. restrs. and SS energy: 3.088 (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: 7
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1233.533536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.533536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.096463 (E_RNA)
where:
Base-Base interactions energy: -897.134
where: short stacking energy: -337.141
Base-Backbone interact. energy: 1.575
local terms energy: -343.537062
where:
bonds (distance) C4'-P energy: -68.793
bonds (distance) P-C4' energy: -56.116
flat angles C4'-P-C4' energy: -73.566
flat angles P-C4'-P energy: -54.106
tors. eta vs tors. theta energy: -90.956
Dist. restrs. and SS energy: 5.563 (S_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: 325
Temperature: 1.150000
Total energy: -1183.704792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.704792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.627003 (E_RNA)
where:
Base-Base interactions energy: -869.238
where: short stacking energy: -322.771
Base-Backbone interact. energy: 2.143
local terms energy: -319.532045
where:
bonds (distance) C4'-P energy: -61.887
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -67.080
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -87.165
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: 7, replica: 2
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -1155.262984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.262984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.488687 (E_RNA)
where:
Base-Base interactions energy: -835.295
where: short stacking energy: -323.720
Base-Backbone interact. energy: 1.117
local terms energy: -325.310453
where:
bonds (distance) C4'-P energy: -54.608
bonds (distance) P-C4' energy: -60.576
flat angles C4'-P-C4' energy: -69.673
flat angles P-C4'-P energy: -53.454
tors. eta vs tors. theta energy: -87.000
Dist. restrs. and SS energy: 4.226 (S_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: 325
Temperature: 1.250000
Total energy: -1119.058404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.058404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.727847 (E_RNA)
where:
Base-Base interactions energy: -824.842
where: short stacking energy: -328.578
Base-Backbone interact. energy: 1.844
local terms energy: -303.729914
where:
bonds (distance) C4'-P energy: -51.227
bonds (distance) P-C4' energy: -52.368
flat angles C4'-P-C4' energy: -69.480
flat angles P-C4'-P energy: -44.717
tors. eta vs tors. theta energy: -85.938
Dist. restrs. and SS energy: 7.669 (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: 325
Temperature: 1.300000
Total energy: -1001.989932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.989932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.780735 (E_RNA)
where:
Base-Base interactions energy: -712.621
where: short stacking energy: -298.562
Base-Backbone interact. energy: 6.454
local terms energy: -308.614171
where:
bonds (distance) C4'-P energy: -57.083
bonds (distance) P-C4' energy: -66.863
flat angles C4'-P-C4' energy: -73.294
flat angles P-C4'-P energy: -32.650
tors. eta vs tors. theta energy: -78.725
Dist. restrs. and SS energy: 12.791 (S_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: 325
Temperature: 1.350000
Total energy: -909.531550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.531550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.701817 (E_RNA)
where:
Base-Base interactions energy: -656.575
where: short stacking energy: -255.065
Base-Backbone interact. energy: -0.580
local terms energy: -272.547112
where:
bonds (distance) C4'-P energy: -59.148
bonds (distance) P-C4' energy: -58.848
flat angles C4'-P-C4' energy: -57.215
flat angles P-C4'-P energy: -36.868
tors. eta vs tors. theta energy: -60.467
Dist. restrs. and SS energy: 20.170 (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: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1383.766051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.766051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.794249 (E_RNA)
where:
Base-Base interactions energy: -974.384
where: short stacking energy: -401.924
Base-Backbone interact. energy: -1.612
local terms energy: -408.797927
where:
bonds (distance) C4'-P energy: -76.343
bonds (distance) P-C4' energy: -68.752
flat angles C4'-P-C4' energy: -86.439
flat angles P-C4'-P energy: -59.569
tors. eta vs tors. theta energy: -117.694
Dist. restrs. and SS energy: 1.028 (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: 8
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1331.636978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.636978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.008726 (E_RNA)
where:
Base-Base interactions energy: -959.351
where: short stacking energy: -396.011
Base-Backbone interact. energy: -0.190
local terms energy: -374.467274
where:
bonds (distance) C4'-P energy: -75.956
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -71.147
flat angles P-C4'-P energy: -54.402
tors. eta vs tors. theta energy: -107.835
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: 4
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1314.042231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.042231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.428331 (E_RNA)
where:
Base-Base interactions energy: -937.533
where: short stacking energy: -378.431
Base-Backbone interact. energy: 0.239
local terms energy: -382.134740
where:
bonds (distance) C4'-P energy: -63.050
bonds (distance) P-C4' energy: -65.741
flat angles C4'-P-C4' energy: -83.097
flat angles P-C4'-P energy: -53.914
tors. eta vs tors. theta energy: -116.333
Dist. restrs. and SS energy: 5.386 (S_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: 326
Temperature: 1.050000
Total energy: -1285.084914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.084914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.194188 (E_RNA)
where:
Base-Base interactions energy: -919.665
where: short stacking energy: -363.184
Base-Backbone interact. energy: -0.447
local terms energy: -367.082168
where:
bonds (distance) C4'-P energy: -79.038
bonds (distance) P-C4' energy: -67.628
flat angles C4'-P-C4' energy: -71.549
flat angles P-C4'-P energy: -44.117
tors. eta vs tors. theta energy: -104.751
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: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1258.497089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.497089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.448732 (E_RNA)
where:
Base-Base interactions energy: -925.383
where: short stacking energy: -344.721
Base-Backbone interact. energy: -2.021
local terms energy: -335.045251
where:
bonds (distance) C4'-P energy: -55.838
bonds (distance) P-C4' energy: -66.621
flat angles C4'-P-C4' energy: -70.985
flat angles P-C4'-P energy: -50.191
tors. eta vs tors. theta energy: -91.410
Dist. restrs. and SS energy: 3.952 (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: 1
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1180.130210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.130210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.944237 (E_RNA)
where:
Base-Base interactions energy: -847.263
where: short stacking energy: -338.651
Base-Backbone interact. energy: 2.460
local terms energy: -340.141568
where:
bonds (distance) C4'-P energy: -68.536
bonds (distance) P-C4' energy: -56.708
flat angles C4'-P-C4' energy: -65.609
flat angles P-C4'-P energy: -49.997
tors. eta vs tors. theta energy: -99.292
Dist. restrs. and SS energy: 4.814 (S_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: 326
Temperature: 1.200000
Total energy: -1165.042389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.042389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.650512 (E_RNA)
where:
Base-Base interactions energy: -860.863
where: short stacking energy: -345.400
Base-Backbone interact. energy: 0.196
local terms energy: -310.984021
where:
bonds (distance) C4'-P energy: -43.529
bonds (distance) P-C4' energy: -64.233
flat angles C4'-P-C4' energy: -71.653
flat angles P-C4'-P energy: -38.557
tors. eta vs tors. theta energy: -93.013
Dist. restrs. and SS energy: 6.608 (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: 9
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -1099.848292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.848292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.776304 (E_RNA)
where:
Base-Base interactions energy: -805.324
where: short stacking energy: -316.981
Base-Backbone interact. energy: 2.584
local terms energy: -304.036411
where:
bonds (distance) C4'-P energy: -49.325
bonds (distance) P-C4' energy: -66.355
flat angles C4'-P-C4' energy: -63.198
flat angles P-C4'-P energy: -45.553
tors. eta vs tors. theta energy: -79.605
Dist. restrs. and SS energy: 6.928 (S_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: 326
Temperature: 1.300000
Total energy: -989.957379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.957379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.326133 (E_RNA)
where:
Base-Base interactions energy: -715.500
where: short stacking energy: -294.736
Base-Backbone interact. energy: 2.778
local terms energy: -292.604767
where:
bonds (distance) C4'-P energy: -64.662
bonds (distance) P-C4' energy: -62.294
flat angles C4'-P-C4' energy: -60.530
flat angles P-C4'-P energy: -37.863
tors. eta vs tors. theta energy: -67.256
Dist. restrs. and SS energy: 15.369 (S_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: 326
Temperature: 1.350000
Total energy: -906.506803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.506803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.812603 (E_RNA)
where:
Base-Base interactions energy: -646.596
where: short stacking energy: -271.059
Base-Backbone interact. energy: -2.600
local terms energy: -283.616297
where:
bonds (distance) C4'-P energy: -64.854
bonds (distance) P-C4' energy: -63.617
flat angles C4'-P-C4' energy: -58.095
flat angles P-C4'-P energy: -37.985
tors. eta vs tors. theta energy: -59.065
Dist. restrs. and SS energy: 26.306 (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: 327
Temperature: 0.900000
Total energy: -1400.396562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.396562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.768006 (E_RNA)
where:
Base-Base interactions energy: -1010.538
where: short stacking energy: -411.983
Base-Backbone interact. energy: -2.867
local terms energy: -388.363220
where:
bonds (distance) C4'-P energy: -65.315
bonds (distance) P-C4' energy: -68.825
flat angles C4'-P-C4' energy: -79.922
flat angles P-C4'-P energy: -59.376
tors. eta vs tors. theta energy: -114.925
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: 2, replica: 4
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1363.544971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.544971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.658518 (E_RNA)
where:
Base-Base interactions energy: -963.810
where: short stacking energy: -403.143
Base-Backbone interact. energy: -1.683
local terms energy: -403.165078
where:
bonds (distance) C4'-P energy: -76.142
bonds (distance) P-C4' energy: -68.432
flat angles C4'-P-C4' energy: -88.918
flat angles P-C4'-P energy: -57.071
tors. eta vs tors. theta energy: -112.603
Dist. restrs. and SS energy: 5.114 (S_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: 327
Temperature: 1.000000
Total energy: -1310.692071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.692071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.363334 (E_RNA)
where:
Base-Base interactions energy: -935.991
where: short stacking energy: -400.471
Base-Backbone interact. energy: 5.643
local terms energy: -384.015362
where:
bonds (distance) C4'-P energy: -66.678
bonds (distance) P-C4' energy: -71.873
flat angles C4'-P-C4' energy: -75.576
flat angles P-C4'-P energy: -52.245
tors. eta vs tors. theta energy: -117.644
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: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1269.328100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.328100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.998634 (E_RNA)
where:
Base-Base interactions energy: -910.865
where: short stacking energy: -366.087
Base-Backbone interact. energy: 0.699
local terms energy: -362.832317
where:
bonds (distance) C4'-P energy: -68.237
bonds (distance) P-C4' energy: -68.881
flat angles C4'-P-C4' energy: -69.339
flat angles P-C4'-P energy: -52.089
tors. eta vs tors. theta energy: -104.287
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: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1249.783180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.783180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.909635 (E_RNA)
where:
Base-Base interactions energy: -906.999
where: short stacking energy: -345.414
Base-Backbone interact. energy: -2.151
local terms energy: -345.759341
where:
bonds (distance) C4'-P energy: -68.069
bonds (distance) P-C4' energy: -65.214
flat angles C4'-P-C4' energy: -74.722
flat angles P-C4'-P energy: -43.291
tors. eta vs tors. theta energy: -94.464
Dist. restrs. and SS energy: 5.126 (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: 1
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -1168.576668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.576668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.813094 (E_RNA)
where:
Base-Base interactions energy: -851.878
where: short stacking energy: -305.523
Base-Backbone interact. energy: -2.157
local terms energy: -315.778197
where:
bonds (distance) C4'-P energy: -61.706
bonds (distance) P-C4' energy: -67.431
flat angles C4'-P-C4' energy: -67.095
flat angles P-C4'-P energy: -31.671
tors. eta vs tors. theta energy: -87.876
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: 7, replica: 2
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1153.166535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.166535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.754760 (E_RNA)
where:
Base-Base interactions energy: -835.509
where: short stacking energy: -343.535
Base-Backbone interact. energy: 4.929
local terms energy: -326.174282
where:
bonds (distance) C4'-P energy: -51.855
bonds (distance) P-C4' energy: -53.569
flat angles C4'-P-C4' energy: -82.414
flat angles P-C4'-P energy: -49.462
tors. eta vs tors. theta energy: -88.874
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: 8, replica: 9
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -1098.794480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.794480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.538817 (E_RNA)
where:
Base-Base interactions energy: -820.473
where: short stacking energy: -325.176
Base-Backbone interact. energy: 0.356
local terms energy: -290.421459
where:
bonds (distance) C4'-P energy: -48.163
bonds (distance) P-C4' energy: -56.729
flat angles C4'-P-C4' energy: -69.470
flat angles P-C4'-P energy: -34.491
tors. eta vs tors. theta energy: -81.569
Dist. restrs. and SS energy: 11.744 (S_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: 327
Temperature: 1.300000
Total energy: -1004.018389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.018389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.014686 (E_RNA)
where:
Base-Base interactions energy: -735.812
where: short stacking energy: -285.001
Base-Backbone interact. energy: 2.929
local terms energy: -283.131987
where:
bonds (distance) C4'-P energy: -60.124
bonds (distance) P-C4' energy: -61.331
flat angles C4'-P-C4' energy: -69.304
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -67.103
Dist. restrs. and SS energy: 11.996 (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: 3
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -924.074881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.074881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.272035 (E_RNA)
where:
Base-Base interactions energy: -684.054
where: short stacking energy: -254.908
Base-Backbone interact. energy: 4.473
local terms energy: -259.690450
where:
bonds (distance) C4'-P energy: -59.923
bonds (distance) P-C4' energy: -44.129
flat angles C4'-P-C4' energy: -54.885
flat angles P-C4'-P energy: -41.507
tors. eta vs tors. theta energy: -59.245
Dist. restrs. and SS energy: 15.197 (S_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: -1401.818685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.818685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.973401 (E_RNA)
where:
Base-Base interactions energy: -1015.170
where: short stacking energy: -417.426
Base-Backbone interact. energy: -1.968
local terms energy: -386.835089
where:
bonds (distance) C4'-P energy: -68.475
bonds (distance) P-C4' energy: -64.747
flat angles C4'-P-C4' energy: -86.658
flat angles P-C4'-P energy: -51.085
tors. eta vs tors. theta energy: -115.871
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: 4
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1356.551881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.551881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.539125 (E_RNA)
where:
Base-Base interactions energy: -977.164
where: short stacking energy: -409.283
Base-Backbone interact. energy: 0.428
local terms energy: -383.803628
where:
bonds (distance) C4'-P energy: -70.329
bonds (distance) P-C4' energy: -67.908
flat angles C4'-P-C4' energy: -83.523
flat angles P-C4'-P energy: -45.155
tors. eta vs tors. theta energy: -116.889
Dist. restrs. and SS energy: 3.987 (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: 8
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1321.225766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.225766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.408256 (E_RNA)
where:
Base-Base interactions energy: -946.290
where: short stacking energy: -396.269
Base-Backbone interact. energy: 0.110
local terms energy: -379.228674
where:
bonds (distance) C4'-P energy: -74.712
bonds (distance) P-C4' energy: -68.288
flat angles C4'-P-C4' energy: -71.740
flat angles P-C4'-P energy: -49.417
tors. eta vs tors. theta energy: -115.072
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: 4, replica: 6
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1255.528034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.528034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.200806 (E_RNA)
where:
Base-Base interactions energy: -924.462
where: short stacking energy: -367.740
Base-Backbone interact. energy: 3.091
local terms energy: -336.829497
where:
bonds (distance) C4'-P energy: -60.042
bonds (distance) P-C4' energy: -68.973
flat angles C4'-P-C4' energy: -64.894
flat angles P-C4'-P energy: -42.591
tors. eta vs tors. theta energy: -100.330
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: 7
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1236.500386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.500386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.705695 (E_RNA)
where:
Base-Base interactions energy: -903.003
where: short stacking energy: -358.864
Base-Backbone interact. energy: -1.889
local terms energy: -335.813684
where:
bonds (distance) C4'-P energy: -54.557
bonds (distance) P-C4' energy: -65.362
flat angles C4'-P-C4' energy: -69.441
flat angles P-C4'-P energy: -45.598
tors. eta vs tors. theta energy: -100.855
Dist. restrs. and SS energy: 4.205 (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: 1
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1160.518011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.518011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.761214 (E_RNA)
where:
Base-Base interactions energy: -842.084
where: short stacking energy: -316.284
Base-Backbone interact. energy: 0.228
local terms energy: -321.905499
where:
bonds (distance) C4'-P energy: -55.091
bonds (distance) P-C4' energy: -68.418
flat angles C4'-P-C4' energy: -61.420
flat angles P-C4'-P energy: -43.147
tors. eta vs tors. theta energy: -93.829
Dist. restrs. and SS energy: 3.243 (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: 2
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1152.316193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.316193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.061775 (E_RNA)
where:
Base-Base interactions energy: -841.415
where: short stacking energy: -324.227
Base-Backbone interact. energy: -1.375
local terms energy: -313.272089
where:
bonds (distance) C4'-P energy: -48.446
bonds (distance) P-C4' energy: -59.865
flat angles C4'-P-C4' energy: -76.103
flat angles P-C4'-P energy: -39.017
tors. eta vs tors. theta energy: -89.842
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: 9
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1140.933674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.933674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.172416 (E_RNA)
where:
Base-Base interactions energy: -839.465
where: short stacking energy: -325.820
Base-Backbone interact. energy: -2.062
local terms energy: -310.644673
where:
bonds (distance) C4'-P energy: -40.586
bonds (distance) P-C4' energy: -73.561
flat angles C4'-P-C4' energy: -75.543
flat angles P-C4'-P energy: -34.232
tors. eta vs tors. theta energy: -86.723
Dist. restrs. and SS energy: 11.239 (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: 10
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -1000.749755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.749755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.722697 (E_RNA)
where:
Base-Base interactions energy: -748.196
where: short stacking energy: -293.241
Base-Backbone interact. energy: 2.991
local terms energy: -270.517609
where:
bonds (distance) C4'-P energy: -57.547
bonds (distance) P-C4' energy: -41.314
flat angles C4'-P-C4' energy: -58.216
flat angles P-C4'-P energy: -41.755
tors. eta vs tors. theta energy: -71.686
Dist. restrs. and SS energy: 14.973 (S_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: 328
Temperature: 1.350000
Total energy: -894.208422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.208422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.756191 (E_RNA)
where:
Base-Base interactions energy: -637.675
where: short stacking energy: -239.375
Base-Backbone interact. energy: 0.569
local terms energy: -271.650178
where:
bonds (distance) C4'-P energy: -56.059
bonds (distance) P-C4' energy: -52.843
flat angles C4'-P-C4' energy: -62.168
flat angles P-C4'-P energy: -46.830
tors. eta vs tors. theta energy: -53.750
Dist. restrs. and SS energy: 14.548 (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: 329
Temperature: 0.900000
Total energy: -1410.792320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.792320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.554423 (E_RNA)
where:
Base-Base interactions energy: -993.732
where: short stacking energy: -418.721
Base-Backbone interact. energy: -2.091
local terms energy: -416.731902
where:
bonds (distance) C4'-P energy: -73.488
bonds (distance) P-C4' energy: -78.925
flat angles C4'-P-C4' energy: -87.026
flat angles P-C4'-P energy: -59.403
tors. eta vs tors. theta energy: -117.889
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: 2, replica: 4
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1360.015721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.015721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.578288 (E_RNA)
where:
Base-Base interactions energy: -975.998
where: short stacking energy: -394.835
Base-Backbone interact. energy: 0.642
local terms energy: -390.222332
where:
bonds (distance) C4'-P energy: -76.103
bonds (distance) P-C4' energy: -69.876
flat angles C4'-P-C4' energy: -80.146
flat angles P-C4'-P energy: -47.972
tors. eta vs tors. theta energy: -116.126
Dist. restrs. and SS energy: 5.563 (S_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: 329
Temperature: 1.000000
Total energy: -1320.627081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.627081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.073680 (E_RNA)
where:
Base-Base interactions energy: -940.834
where: short stacking energy: -390.912
Base-Backbone interact. energy: -0.447
local terms energy: -382.793566
where:
bonds (distance) C4'-P energy: -74.326
bonds (distance) P-C4' energy: -65.239
flat angles C4'-P-C4' energy: -73.364
flat angles P-C4'-P energy: -58.497
tors. eta vs tors. theta energy: -111.368
Dist. restrs. and SS energy: 3.447 (S_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: -1263.690877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.690877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.007124 (E_RNA)
where:
Base-Base interactions energy: -910.186
where: short stacking energy: -370.068
Base-Backbone interact. energy: 3.286
local terms energy: -359.107131
where:
bonds (distance) C4'-P energy: -67.266
bonds (distance) P-C4' energy: -64.392
flat angles C4'-P-C4' energy: -74.403
flat angles P-C4'-P energy: -43.679
tors. eta vs tors. theta energy: -109.367
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: 5, replica: 7
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1225.400880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.400880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.086949 (E_RNA)
where:
Base-Base interactions energy: -873.634
where: short stacking energy: -324.666
Base-Backbone interact. energy: 1.653
local terms energy: -356.105613
where:
bonds (distance) C4'-P energy: -55.025
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -87.293
flat angles P-C4'-P energy: -58.996
tors. eta vs tors. theta energy: -86.766
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: 1
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1191.882177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.882177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.706917 (E_RNA)
where:
Base-Base interactions energy: -851.756
where: short stacking energy: -339.623
Base-Backbone interact. energy: -2.269
local terms energy: -340.682001
where:
bonds (distance) C4'-P energy: -62.234
bonds (distance) P-C4' energy: -68.156
flat angles C4'-P-C4' energy: -72.547
flat angles P-C4'-P energy: -46.734
tors. eta vs tors. theta energy: -91.011
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: 7, replica: 2
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1138.424382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.424382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.435928 (E_RNA)
where:
Base-Base interactions energy: -836.068
where: short stacking energy: -318.854
Base-Backbone interact. energy: -1.247
local terms energy: -302.120520
where:
bonds (distance) C4'-P energy: -45.679
bonds (distance) P-C4' energy: -55.709
flat angles C4'-P-C4' energy: -78.065
flat angles P-C4'-P energy: -35.963
tors. eta vs tors. theta energy: -86.705
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: 329
Temperature: 1.250000
Total energy: -1122.913375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.913375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.280115 (E_RNA)
where:
Base-Base interactions energy: -815.901
where: short stacking energy: -328.895
Base-Backbone interact. energy: -0.259
local terms energy: -316.120131
where:
bonds (distance) C4'-P energy: -66.747
bonds (distance) P-C4' energy: -59.621
flat angles C4'-P-C4' energy: -67.865
flat angles P-C4'-P energy: -40.512
tors. eta vs tors. theta energy: -81.375
Dist. restrs. and SS energy: 9.367 (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: 329
Temperature: 1.300000
Total energy: -1007.427582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.427582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.506819 (E_RNA)
where:
Base-Base interactions energy: -734.176
where: short stacking energy: -274.231
Base-Backbone interact. energy: 0.441
local terms energy: -281.772024
where:
bonds (distance) C4'-P energy: -39.587
bonds (distance) P-C4' energy: -53.797
flat angles C4'-P-C4' energy: -72.438
flat angles P-C4'-P energy: -40.707
tors. eta vs tors. theta energy: -75.242
Dist. restrs. and SS energy: 8.079 (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: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -859.604903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.604903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.616997 (E_RNA)
where:
Base-Base interactions energy: -610.316
where: short stacking energy: -227.135
Base-Backbone interact. energy: 5.772
local terms energy: -270.072369
where:
bonds (distance) C4'-P energy: -41.929
bonds (distance) P-C4' energy: -59.063
flat angles C4'-P-C4' energy: -63.760
flat angles P-C4'-P energy: -47.115
tors. eta vs tors. theta energy: -58.204
Dist. restrs. and SS energy: 15.012 (S_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: -1403.413870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.413870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.066416 (E_RNA)
where:
Base-Base interactions energy: -997.580
where: short stacking energy: -411.603
Base-Backbone interact. energy: -1.548
local terms energy: -405.938286
where:
bonds (distance) C4'-P energy: -79.514
bonds (distance) P-C4' energy: -76.739
flat angles C4'-P-C4' energy: -83.115
flat angles P-C4'-P energy: -46.153
tors. eta vs tors. theta energy: -120.417
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: 4
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1371.043053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.043053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.094065 (E_RNA)
where:
Base-Base interactions energy: -965.564
where: short stacking energy: -396.174
Base-Backbone interact. energy: -1.048
local terms energy: -408.481488
where:
bonds (distance) C4'-P energy: -80.147
bonds (distance) P-C4' energy: -77.518
flat angles C4'-P-C4' energy: -80.061
flat angles P-C4'-P energy: -57.676
tors. eta vs tors. theta energy: -113.079
Dist. restrs. and SS energy: 4.051 (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: 330
Temperature: 1.000000
Total energy: -1326.827201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.827201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.101861 (E_RNA)
where:
Base-Base interactions energy: -949.163
where: short stacking energy: -404.474
Base-Backbone interact. energy: -1.271
local terms energy: -380.667149
where:
bonds (distance) C4'-P energy: -78.809
bonds (distance) P-C4' energy: -57.691
flat angles C4'-P-C4' energy: -79.881
flat angles P-C4'-P energy: -60.160
tors. eta vs tors. theta energy: -104.127
Dist. restrs. and SS energy: 4.275 (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: 6
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1290.924465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.924465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.319514 (E_RNA)
where:
Base-Base interactions energy: -928.470
where: short stacking energy: -369.825
Base-Backbone interact. energy: -1.973
local terms energy: -362.876962
where:
bonds (distance) C4'-P energy: -62.144
bonds (distance) P-C4' energy: -68.444
flat angles C4'-P-C4' energy: -77.209
flat angles P-C4'-P energy: -48.999
tors. eta vs tors. theta energy: -106.080
Dist. restrs. and SS energy: 2.395 (S_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: -1214.684009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.684009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.947389 (E_RNA)
where:
Base-Base interactions energy: -869.085
where: short stacking energy: -325.655
Base-Backbone interact. energy: -3.200
local terms energy: -347.661974
where:
bonds (distance) C4'-P energy: -71.236
bonds (distance) P-C4' energy: -65.046
flat angles C4'-P-C4' energy: -75.888
flat angles P-C4'-P energy: -48.116
tors. eta vs tors. theta energy: -87.376
Dist. restrs. and SS energy: 5.263 (S_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: 330
Temperature: 1.150000
Total energy: -1217.894215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.894215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.240089 (E_RNA)
where:
Base-Base interactions energy: -892.696
where: short stacking energy: -351.555
Base-Backbone interact. energy: -1.101
local terms energy: -329.443359
where:
bonds (distance) C4'-P energy: -64.462
bonds (distance) P-C4' energy: -47.347
flat angles C4'-P-C4' energy: -69.035
flat angles P-C4'-P energy: -49.569
tors. eta vs tors. theta energy: -99.030
Dist. restrs. and SS energy: 5.346 (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: 2
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1129.807402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.807402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.399680 (E_RNA)
where:
Base-Base interactions energy: -808.050
where: short stacking energy: -318.349
Base-Backbone interact. energy: 1.611
local terms energy: -328.960968
where:
bonds (distance) C4'-P energy: -64.340
bonds (distance) P-C4' energy: -63.059
flat angles C4'-P-C4' energy: -67.256
flat angles P-C4'-P energy: -47.145
tors. eta vs tors. theta energy: -87.160
Dist. restrs. and SS energy: 5.592 (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: 9
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -1075.849900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.849900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.100641 (E_RNA)
where:
Base-Base interactions energy: -777.299
where: short stacking energy: -301.601
Base-Backbone interact. energy: -1.981
local terms energy: -303.820771
where:
bonds (distance) C4'-P energy: -56.701
bonds (distance) P-C4' energy: -59.466
flat angles C4'-P-C4' energy: -66.925
flat angles P-C4'-P energy: -37.893
tors. eta vs tors. theta energy: -82.835
Dist. restrs. and SS energy: 7.251 (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: 10
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -1000.381479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.381479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.700304 (E_RNA)
where:
Base-Base interactions energy: -707.856
where: short stacking energy: -285.739
Base-Backbone interact. energy: 1.526
local terms energy: -309.370140
where:
bonds (distance) C4'-P energy: -60.283
bonds (distance) P-C4' energy: -65.123
flat angles C4'-P-C4' energy: -68.425
flat angles P-C4'-P energy: -47.022
tors. eta vs tors. theta energy: -68.517
Dist. restrs. and SS energy: 15.319 (S_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: 330
Temperature: 1.350000
Total energy: -917.784783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.784783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.767606 (E_RNA)
where:
Base-Base interactions energy: -662.030
where: short stacking energy: -267.551
Base-Backbone interact. energy: 2.539
local terms energy: -279.276674
where:
bonds (distance) C4'-P energy: -53.928
bonds (distance) P-C4' energy: -58.016
flat angles C4'-P-C4' energy: -62.021
flat angles P-C4'-P energy: -41.626
tors. eta vs tors. theta energy: -63.686
Dist. restrs. and SS energy: 20.983 (S_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: -1414.434799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.434799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.370891 (E_RNA)
where:
Base-Base interactions energy: -1006.995
where: short stacking energy: -406.053
Base-Backbone interact. energy: -2.123
local terms energy: -407.252484
where:
bonds (distance) C4'-P energy: -78.139
bonds (distance) P-C4' energy: -76.025
flat angles C4'-P-C4' energy: -81.176
flat angles P-C4'-P energy: -53.557
tors. eta vs tors. theta energy: -118.355
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: 2, replica: 8
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1332.762769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.762769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.631216 (E_RNA)
where:
Base-Base interactions energy: -964.171
where: short stacking energy: -402.175
Base-Backbone interact. energy: 1.593
local terms energy: -375.052558
where:
bonds (distance) C4'-P energy: -70.828
bonds (distance) P-C4' energy: -74.583
flat angles C4'-P-C4' energy: -72.557
flat angles P-C4'-P energy: -44.022
tors. eta vs tors. theta energy: -113.063
Dist. restrs. and SS energy: 4.868 (S_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: 331
Temperature: 1.000000
Total energy: -1331.265958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.914783 (E_RNA)
where:
Base-Base interactions energy: -975.187
where: short stacking energy: -394.201
Base-Backbone interact. energy: -2.994
local terms energy: -357.733073
where:
bonds (distance) C4'-P energy: -62.420
bonds (distance) P-C4' energy: -55.245
flat angles C4'-P-C4' energy: -78.355
flat angles P-C4'-P energy: -48.121
tors. eta vs tors. theta energy: -113.592
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: 4, replica: 6
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1280.798907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.094291 (E_RNA)
where:
Base-Base interactions energy: -912.130
where: short stacking energy: -369.551
Base-Backbone interact. energy: -1.338
local terms energy: -369.625954
where:
bonds (distance) C4'-P energy: -60.156
bonds (distance) P-C4' energy: -66.922
flat angles C4'-P-C4' energy: -80.216
flat angles P-C4'-P energy: -55.109
tors. eta vs tors. theta energy: -107.223
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: 5, replica: 7
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1210.369879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.369879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.302093 (E_RNA)
where:
Base-Base interactions energy: -876.321
where: short stacking energy: -337.301
Base-Backbone interact. energy: 0.501
local terms energy: -338.481794
where:
bonds (distance) C4'-P energy: -66.067
bonds (distance) P-C4' energy: -61.792
flat angles C4'-P-C4' energy: -73.701
flat angles P-C4'-P energy: -55.372
tors. eta vs tors. theta energy: -81.549
Dist. restrs. and SS energy: 3.932 (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: 1
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1171.426934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.426934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.856748 (E_RNA)
where:
Base-Base interactions energy: -828.588
where: short stacking energy: -313.862
Base-Backbone interact. energy: -2.273
local terms energy: -342.995811
where:
bonds (distance) C4'-P energy: -60.872
bonds (distance) P-C4' energy: -69.178
flat angles C4'-P-C4' energy: -73.450
flat angles P-C4'-P energy: -50.583
tors. eta vs tors. theta energy: -88.912
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: 7, replica: 2
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -1168.684218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.684218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.278657 (E_RNA)
where:
Base-Base interactions energy: -850.734
where: short stacking energy: -338.598
Base-Backbone interact. energy: 0.038
local terms energy: -321.582658
where:
bonds (distance) C4'-P energy: -50.110
bonds (distance) P-C4' energy: -62.183
flat angles C4'-P-C4' energy: -75.922
flat angles P-C4'-P energy: -45.386
tors. eta vs tors. theta energy: -87.981
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: 8, replica: 9
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -1072.139214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.139214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.187401 (E_RNA)
where:
Base-Base interactions energy: -770.746
where: short stacking energy: -308.297
Base-Backbone interact. energy: -2.126
local terms energy: -306.315487
where:
bonds (distance) C4'-P energy: -55.017
bonds (distance) P-C4' energy: -60.580
flat angles C4'-P-C4' energy: -72.043
flat angles P-C4'-P energy: -36.170
tors. eta vs tors. theta energy: -82.507
Dist. restrs. and SS energy: 7.048 (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: 10
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -1001.436706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.436706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.526227 (E_RNA)
where:
Base-Base interactions energy: -734.312
where: short stacking energy: -300.590
Base-Backbone interact. energy: -0.426
local terms energy: -278.787750
where:
bonds (distance) C4'-P energy: -63.404
bonds (distance) P-C4' energy: -56.089
flat angles C4'-P-C4' energy: -54.079
flat angles P-C4'-P energy: -34.596
tors. eta vs tors. theta energy: -70.620
Dist. restrs. and SS energy: 12.090 (S_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: 331
Temperature: 1.350000
Total energy: -896.492537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.492537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.997873 (E_RNA)
where:
Base-Base interactions energy: -655.877
where: short stacking energy: -257.992
Base-Backbone interact. energy: 3.623
local terms energy: -262.743301
where:
bonds (distance) C4'-P energy: -41.296
bonds (distance) P-C4' energy: -52.004
flat angles C4'-P-C4' energy: -58.515
flat angles P-C4'-P energy: -38.475
tors. eta vs tors. theta energy: -72.454
Dist. restrs. and SS energy: 18.505 (S_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: -1399.684231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.684231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.853085 (E_RNA)
where:
Base-Base interactions energy: -1007.115
where: short stacking energy: -413.971
Base-Backbone interact. energy: -1.063
local terms energy: -393.674997
where:
bonds (distance) C4'-P energy: -77.696
bonds (distance) P-C4' energy: -65.583
flat angles C4'-P-C4' energy: -83.088
flat angles P-C4'-P energy: -48.623
tors. eta vs tors. theta energy: -118.685
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: 2, replica: 8
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1336.788729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.835649 (E_RNA)
where:
Base-Base interactions energy: -944.661
where: short stacking energy: -402.652
Base-Backbone interact. energy: -0.096
local terms energy: -396.078147
where:
bonds (distance) C4'-P energy: -71.629
bonds (distance) P-C4' energy: -75.429
flat angles C4'-P-C4' energy: -84.790
flat angles P-C4'-P energy: -50.260
tors. eta vs tors. theta energy: -113.970
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: 3, replica: 6
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1318.292075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.292075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.314968 (E_RNA)
where:
Base-Base interactions energy: -953.243
where: short stacking energy: -385.162
Base-Backbone interact. energy: -1.574
local terms energy: -366.497618
where:
bonds (distance) C4'-P energy: -61.919
bonds (distance) P-C4' energy: -73.687
flat angles C4'-P-C4' energy: -71.919
flat angles P-C4'-P energy: -51.459
tors. eta vs tors. theta energy: -107.515
Dist. restrs. and SS energy: 3.023 (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: 4
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1311.528375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.528375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.981525 (E_RNA)
where:
Base-Base interactions energy: -924.668
where: short stacking energy: -371.748
Base-Backbone interact. energy: -2.747
local terms energy: -390.566460
where:
bonds (distance) C4'-P energy: -66.783
bonds (distance) P-C4' energy: -74.303
flat angles C4'-P-C4' energy: -86.554
flat angles P-C4'-P energy: -54.455
tors. eta vs tors. theta energy: -108.471
Dist. restrs. and SS energy: 6.453 (S_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: 332
Temperature: 1.100000
Total energy: -1207.653173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.653173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.674843 (E_RNA)
where:
Base-Base interactions energy: -856.016
where: short stacking energy: -334.422
Base-Backbone interact. energy: -2.802
local terms energy: -352.857685
where:
bonds (distance) C4'-P energy: -65.669
bonds (distance) P-C4' energy: -71.358
flat angles C4'-P-C4' energy: -67.609
flat angles P-C4'-P energy: -55.660
tors. eta vs tors. theta energy: -92.562
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: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1188.902411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.617573 (E_RNA)
where:
Base-Base interactions energy: -867.893
where: short stacking energy: -326.951
Base-Backbone interact. energy: 6.615
local terms energy: -335.339022
where:
bonds (distance) C4'-P energy: -57.776
bonds (distance) P-C4' energy: -62.660
flat angles C4'-P-C4' energy: -71.591
flat angles P-C4'-P energy: -58.990
tors. eta vs tors. theta energy: -84.322
Dist. restrs. and SS energy: 7.715 (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: 2
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -1135.204716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.204716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.482322 (E_RNA)
where:
Base-Base interactions energy: -839.112
where: short stacking energy: -332.831
Base-Backbone interact. energy: -1.070
local terms energy: -301.300963
where:
bonds (distance) C4'-P energy: -55.448
bonds (distance) P-C4' energy: -48.477
flat angles C4'-P-C4' energy: -73.471
flat angles P-C4'-P energy: -44.892
tors. eta vs tors. theta energy: -79.013
Dist. restrs. and SS energy: 6.278 (S_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: 332
Temperature: 1.250000
Total energy: -1088.152923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.152923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.387672 (E_RNA)
where:
Base-Base interactions energy: -811.302
where: short stacking energy: -307.914
Base-Backbone interact. energy: 1.180
local terms energy: -288.265510
where:
bonds (distance) C4'-P energy: -44.299
bonds (distance) P-C4' energy: -65.150
flat angles C4'-P-C4' energy: -67.048
flat angles P-C4'-P energy: -37.539
tors. eta vs tors. theta energy: -74.230
Dist. restrs. and SS energy: 10.235 (S_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: 332
Temperature: 1.300000
Total energy: -969.839529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.839529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.965615 (E_RNA)
where:
Base-Base interactions energy: -714.434
where: short stacking energy: -277.997
Base-Backbone interact. energy: -0.962
local terms energy: -271.570395
where:
bonds (distance) C4'-P energy: -50.986
bonds (distance) P-C4' energy: -65.342
flat angles C4'-P-C4' energy: -61.669
flat angles P-C4'-P energy: -30.562
tors. eta vs tors. theta energy: -63.012
Dist. restrs. and SS energy: 17.126 (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: 332
Temperature: 1.350000
Total energy: -912.427276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.427276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.337457 (E_RNA)
where:
Base-Base interactions energy: -648.370
where: short stacking energy: -270.391
Base-Backbone interact. energy: -3.150
local terms energy: -281.817724
where:
bonds (distance) C4'-P energy: -52.851
bonds (distance) P-C4' energy: -61.054
flat angles C4'-P-C4' energy: -58.061
flat angles P-C4'-P energy: -44.104
tors. eta vs tors. theta energy: -65.749
Dist. restrs. and SS energy: 20.910 (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: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1404.682559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.682559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.940350 (E_RNA)
where:
Base-Base interactions energy: -1021.531
where: short stacking energy: -411.852
Base-Backbone interact. energy: -1.093
local terms energy: -383.316024
where:
bonds (distance) C4'-P energy: -63.730
bonds (distance) P-C4' energy: -72.172
flat angles C4'-P-C4' energy: -78.437
flat angles P-C4'-P energy: -46.897
tors. eta vs tors. theta energy: -122.080
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: 8
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1328.661354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.661354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.112961 (E_RNA)
where:
Base-Base interactions energy: -938.896
where: short stacking energy: -381.903
Base-Backbone interact. energy: -1.450
local terms energy: -390.766924
where:
bonds (distance) C4'-P energy: -75.242
bonds (distance) P-C4' energy: -64.069
flat angles C4'-P-C4' energy: -83.176
flat angles P-C4'-P energy: -53.974
tors. eta vs tors. theta energy: -114.306
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: 3, replica: 6
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1316.964759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.964759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.675534 (E_RNA)
where:
Base-Base interactions energy: -951.782
where: short stacking energy: -373.157
Base-Backbone interact. energy: 1.318
local terms energy: -369.211295
where:
bonds (distance) C4'-P energy: -62.116
bonds (distance) P-C4' energy: -65.308
flat angles C4'-P-C4' energy: -76.056
flat angles P-C4'-P energy: -56.859
tors. eta vs tors. theta energy: -108.873
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: 4, replica: 4
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1290.030672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.030672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.645969 (E_RNA)
where:
Base-Base interactions energy: -922.911
where: short stacking energy: -375.878
Base-Backbone interact. energy: -1.542
local terms energy: -371.192384
where:
bonds (distance) C4'-P energy: -50.547
bonds (distance) P-C4' energy: -72.443
flat angles C4'-P-C4' energy: -77.244
flat angles P-C4'-P energy: -56.684
tors. eta vs tors. theta energy: -114.275
Dist. restrs. and SS energy: 5.615 (S_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: 333
Temperature: 1.100000
Total energy: -1197.211107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.211107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.339197 (E_RNA)
where:
Base-Base interactions energy: -841.423
where: short stacking energy: -332.044
Base-Backbone interact. energy: -1.322
local terms energy: -358.593817
where:
bonds (distance) C4'-P energy: -66.973
bonds (distance) P-C4' energy: -66.960
flat angles C4'-P-C4' energy: -80.186
flat angles P-C4'-P energy: -50.192
tors. eta vs tors. theta energy: -94.284
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: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1211.470016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.470016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.844810 (E_RNA)
where:
Base-Base interactions energy: -859.538
where: short stacking energy: -344.067
Base-Backbone interact. energy: 0.818
local terms energy: -357.124555
where:
bonds (distance) C4'-P energy: -70.211
bonds (distance) P-C4' energy: -70.135
flat angles C4'-P-C4' energy: -69.534
flat angles P-C4'-P energy: -52.957
tors. eta vs tors. theta energy: -94.288
Dist. restrs. and SS energy: 4.375 (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: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1118.386431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.386431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.019125 (E_RNA)
where:
Base-Base interactions energy: -813.379
where: short stacking energy: -307.561
Base-Backbone interact. energy: -0.378
local terms energy: -312.262919
where:
bonds (distance) C4'-P energy: -64.545
bonds (distance) P-C4' energy: -60.142
flat angles C4'-P-C4' energy: -66.138
flat angles P-C4'-P energy: -38.230
tors. eta vs tors. theta energy: -83.207
Dist. restrs. and SS energy: 7.633 (S_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: 333
Temperature: 1.250000
Total energy: -1072.340234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.018881 (E_RNA)
where:
Base-Base interactions energy: -789.658
where: short stacking energy: -311.367
Base-Backbone interact. energy: -1.921
local terms energy: -287.440114
where:
bonds (distance) C4'-P energy: -55.417
bonds (distance) P-C4' energy: -56.976
flat angles C4'-P-C4' energy: -64.661
flat angles P-C4'-P energy: -36.390
tors. eta vs tors. theta energy: -73.997
Dist. restrs. and SS energy: 6.679 (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: 10
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -952.986531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.986531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.919296 (E_RNA)
where:
Base-Base interactions energy: -672.738
where: short stacking energy: -274.454
Base-Backbone interact. energy: -1.463
local terms energy: -299.718453
where:
bonds (distance) C4'-P energy: -51.972
bonds (distance) P-C4' energy: -64.279
flat angles C4'-P-C4' energy: -69.706
flat angles P-C4'-P energy: -42.470
tors. eta vs tors. theta energy: -71.292
Dist. restrs. and SS energy: 20.933 (S_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: -834.296253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.296253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.593706 (E_RNA)
where:
Base-Base interactions energy: -597.740
where: short stacking energy: -216.142
Base-Backbone interact. energy: 9.336
local terms energy: -275.189822
where:
bonds (distance) C4'-P energy: -51.042
bonds (distance) P-C4' energy: -55.485
flat angles C4'-P-C4' energy: -72.020
flat angles P-C4'-P energy: -43.139
tors. eta vs tors. theta energy: -53.503
Dist. restrs. and SS energy: 29.297 (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: 334
Temperature: 0.900000
Total energy: -1401.778294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.778294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.472178 (E_RNA)
where:
Base-Base interactions energy: -1010.172
where: short stacking energy: -417.619
Base-Backbone interact. energy: 2.346
local terms energy: -396.646552
where:
bonds (distance) C4'-P energy: -59.543
bonds (distance) P-C4' energy: -72.723
flat angles C4'-P-C4' energy: -84.302
flat angles P-C4'-P energy: -58.317
tors. eta vs tors. theta energy: -121.762
Dist. restrs. and SS energy: 2.694 (S_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: -1311.461906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.461906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.924415 (E_RNA)
where:
Base-Base interactions energy: -940.601
where: short stacking energy: -388.669
Base-Backbone interact. energy: -0.849
local terms energy: -373.474994
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -69.160
flat angles C4'-P-C4' energy: -81.340
flat angles P-C4'-P energy: -56.025
tors. eta vs tors. theta energy: -106.376
Dist. restrs. and SS energy: 3.463 (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: 4
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1315.747111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.747111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.291980 (E_RNA)
where:
Base-Base interactions energy: -938.475
where: short stacking energy: -378.730
Base-Backbone interact. energy: -2.134
local terms energy: -378.682168
where:
bonds (distance) C4'-P energy: -67.016
bonds (distance) P-C4' energy: -68.634
flat angles C4'-P-C4' energy: -76.382
flat angles P-C4'-P energy: -57.505
tors. eta vs tors. theta energy: -109.145
Dist. restrs. and SS energy: 3.545 (S_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: 334
Temperature: 1.050000
Total energy: -1267.385887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.385887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.202899 (E_RNA)
where:
Base-Base interactions energy: -901.407
where: short stacking energy: -354.086
Base-Backbone interact. energy: -2.242
local terms energy: -368.553551
where:
bonds (distance) C4'-P energy: -75.198
bonds (distance) P-C4' energy: -61.891
flat angles C4'-P-C4' energy: -77.664
flat angles P-C4'-P energy: -49.074
tors. eta vs tors. theta energy: -104.727
Dist. restrs. and SS energy: 4.817 (S_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: 334
Temperature: 1.100000
Total energy: -1237.357291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.357291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.319664 (E_RNA)
where:
Base-Base interactions energy: -883.481
where: short stacking energy: -333.537
Base-Backbone interact. energy: -2.112
local terms energy: -354.727104
where:
bonds (distance) C4'-P energy: -72.266
bonds (distance) P-C4' energy: -71.948
flat angles C4'-P-C4' energy: -76.663
flat angles P-C4'-P energy: -51.857
tors. eta vs tors. theta energy: -81.992
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: 6, replica: 1
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1185.879996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.879996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.642898 (E_RNA)
where:
Base-Base interactions energy: -859.998
where: short stacking energy: -332.562
Base-Backbone interact. energy: -1.308
local terms energy: -328.336840
where:
bonds (distance) C4'-P energy: -63.026
bonds (distance) P-C4' energy: -57.261
flat angles C4'-P-C4' energy: -73.543
flat angles P-C4'-P energy: -39.660
tors. eta vs tors. theta energy: -94.847
Dist. restrs. and SS energy: 3.763 (S_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: 334
Temperature: 1.200000
Total energy: -1125.243334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.243334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.697874 (E_RNA)
where:
Base-Base interactions energy: -816.715
where: short stacking energy: -301.999
Base-Backbone interact. energy: 0.546
local terms energy: -317.529454
where:
bonds (distance) C4'-P energy: -63.513
bonds (distance) P-C4' energy: -58.944
flat angles C4'-P-C4' energy: -69.404
flat angles P-C4'-P energy: -39.369
tors. eta vs tors. theta energy: -86.299
Dist. restrs. and SS energy: 8.455 (S_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: 334
Temperature: 1.250000
Total energy: -1104.230875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.230875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.147580 (E_RNA)
where:
Base-Base interactions energy: -807.428
where: short stacking energy: -313.743
Base-Backbone interact. energy: 10.436
local terms energy: -311.155864
where:
bonds (distance) C4'-P energy: -51.195
bonds (distance) P-C4' energy: -59.059
flat angles C4'-P-C4' energy: -77.342
flat angles P-C4'-P energy: -47.070
tors. eta vs tors. theta energy: -76.490
Dist. restrs. and SS energy: 3.917 (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: 10
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -954.121501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.121501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.167991 (E_RNA)
where:
Base-Base interactions energy: -682.872
where: short stacking energy: -290.575
Base-Backbone interact. energy: -0.739
local terms energy: -290.557598
where:
bonds (distance) C4'-P energy: -51.662
bonds (distance) P-C4' energy: -67.078
flat angles C4'-P-C4' energy: -64.454
flat angles P-C4'-P energy: -34.631
tors. eta vs tors. theta energy: -72.733
Dist. restrs. and SS energy: 20.046 (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: 3
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -841.033568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.033568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.504647 (E_RNA)
where:
Base-Base interactions energy: -620.827
where: short stacking energy: -252.679
Base-Backbone interact. energy: 0.883
local terms energy: -251.559926
where:
bonds (distance) C4'-P energy: -45.292
bonds (distance) P-C4' energy: -45.112
flat angles C4'-P-C4' energy: -59.090
flat angles P-C4'-P energy: -42.957
tors. eta vs tors. theta energy: -59.109
Dist. restrs. and SS energy: 30.471 (S_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: -1412.468449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.468449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.144308 (E_RNA)
where:
Base-Base interactions energy: -1027.494
where: short stacking energy: -419.994
Base-Backbone interact. energy: -0.888
local terms energy: -385.762429
where:
bonds (distance) C4'-P energy: -69.195
bonds (distance) P-C4' energy: -74.012
flat angles C4'-P-C4' energy: -77.529
flat angles P-C4'-P energy: -49.807
tors. eta vs tors. theta energy: -115.219
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: 2, replica: 4
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1320.272417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.272417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.120827 (E_RNA)
where:
Base-Base interactions energy: -948.170
where: short stacking energy: -386.555
Base-Backbone interact. energy: -3.085
local terms energy: -374.865539
where:
bonds (distance) C4'-P energy: -57.611
bonds (distance) P-C4' energy: -72.096
flat angles C4'-P-C4' energy: -78.976
flat angles P-C4'-P energy: -58.665
tors. eta vs tors. theta energy: -107.518
Dist. restrs. and SS energy: 5.848 (S_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: 335
Temperature: 1.000000
Total energy: -1288.552609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.552609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.857374 (E_RNA)
where:
Base-Base interactions energy: -918.046
where: short stacking energy: -359.712
Base-Backbone interact. energy: -0.574
local terms energy: -372.237412
where:
bonds (distance) C4'-P energy: -67.534
bonds (distance) P-C4' energy: -67.330
flat angles C4'-P-C4' energy: -84.706
flat angles P-C4'-P energy: -53.884
tors. eta vs tors. theta energy: -98.784
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: 7
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1269.066433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.066433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.076532 (E_RNA)
where:
Base-Base interactions energy: -905.538
where: short stacking energy: -369.949
Base-Backbone interact. energy: 1.099
local terms energy: -367.637576
where:
bonds (distance) C4'-P energy: -62.118
bonds (distance) P-C4' energy: -59.285
flat angles C4'-P-C4' energy: -84.946
flat angles P-C4'-P energy: -52.555
tors. eta vs tors. theta energy: -108.734
Dist. restrs. and SS energy: 3.010 (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: 6
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1248.385617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.385617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.652653 (E_RNA)
where:
Base-Base interactions energy: -910.059
where: short stacking energy: -364.326
Base-Backbone interact. energy: 3.298
local terms energy: -345.891755
where:
bonds (distance) C4'-P energy: -64.525
bonds (distance) P-C4' energy: -61.856
flat angles C4'-P-C4' energy: -74.814
flat angles P-C4'-P energy: -44.717
tors. eta vs tors. theta energy: -99.981
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: 6, replica: 1
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1175.788985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.788985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.572508 (E_RNA)
where:
Base-Base interactions energy: -847.314
where: short stacking energy: -337.758
Base-Backbone interact. energy: -0.175
local terms energy: -333.083259
where:
bonds (distance) C4'-P energy: -55.206
bonds (distance) P-C4' energy: -65.658
flat angles C4'-P-C4' energy: -75.997
flat angles P-C4'-P energy: -46.679
tors. eta vs tors. theta energy: -89.543
Dist. restrs. and SS energy: 4.784 (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: 9
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -1132.821726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.821726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.387650 (E_RNA)
where:
Base-Base interactions energy: -825.854
where: short stacking energy: -323.569
Base-Backbone interact. energy: 6.056
local terms energy: -320.589661
where:
bonds (distance) C4'-P energy: -55.693
bonds (distance) P-C4' energy: -57.134
flat angles C4'-P-C4' energy: -69.773
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -92.108
Dist. restrs. and SS energy: 7.566 (S_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: 335
Temperature: 1.250000
Total energy: -1073.974462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.974462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.483622 (E_RNA)
where:
Base-Base interactions energy: -772.357
where: short stacking energy: -278.435
Base-Backbone interact. energy: 0.209
local terms energy: -307.336365
where:
bonds (distance) C4'-P energy: -59.395
bonds (distance) P-C4' energy: -62.258
flat angles C4'-P-C4' energy: -65.754
flat angles P-C4'-P energy: -49.791
tors. eta vs tors. theta energy: -70.139
Dist. restrs. and SS energy: 5.509 (S_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: 335
Temperature: 1.300000
Total energy: -987.227558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.227558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.254218 (E_RNA)
where:
Base-Base interactions energy: -715.293
where: short stacking energy: -299.057
Base-Backbone interact. energy: -0.531
local terms energy: -287.430015
where:
bonds (distance) C4'-P energy: -52.137
bonds (distance) P-C4' energy: -58.517
flat angles C4'-P-C4' energy: -69.482
flat angles P-C4'-P energy: -27.562
tors. eta vs tors. theta energy: -79.732
Dist. restrs. and SS energy: 16.027 (S_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: -842.026805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.026805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.459091 (E_RNA)
where:
Base-Base interactions energy: -598.234
where: short stacking energy: -252.722
Base-Backbone interact. energy: 1.323
local terms energy: -269.547657
where:
bonds (distance) C4'-P energy: -57.180
bonds (distance) P-C4' energy: -46.093
flat angles C4'-P-C4' energy: -70.277
flat angles P-C4'-P energy: -38.996
tors. eta vs tors. theta energy: -57.002
Dist. restrs. and SS energy: 24.432 (S_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: -1412.242912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.242912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.322441 (E_RNA)
where:
Base-Base interactions energy: -1007.800
where: short stacking energy: -400.908
Base-Backbone interact. energy: -2.491
local terms energy: -404.031590
where:
bonds (distance) C4'-P energy: -79.099
bonds (distance) P-C4' energy: -73.643
flat angles C4'-P-C4' energy: -81.420
flat angles P-C4'-P energy: -51.870
tors. eta vs tors. theta energy: -117.999
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: 2, replica: 4
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1341.524958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.524958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.517799 (E_RNA)
where:
Base-Base interactions energy: -946.339
where: short stacking energy: -376.378
Base-Backbone interact. energy: -0.836
local terms energy: -398.342536
where:
bonds (distance) C4'-P energy: -77.586
bonds (distance) P-C4' energy: -76.038
flat angles C4'-P-C4' energy: -83.631
flat angles P-C4'-P energy: -54.396
tors. eta vs tors. theta energy: -106.692
Dist. restrs. and SS energy: 3.993 (S_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: -1303.865392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.865392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.092631 (E_RNA)
where:
Base-Base interactions energy: -943.316
where: short stacking energy: -364.444
Base-Backbone interact. energy: -0.943
local terms energy: -362.833585
where:
bonds (distance) C4'-P energy: -75.891
bonds (distance) P-C4' energy: -62.786
flat angles C4'-P-C4' energy: -67.545
flat angles P-C4'-P energy: -51.793
tors. eta vs tors. theta energy: -104.819
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: 4, replica: 8
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1275.020172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.020172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.081918 (E_RNA)
where:
Base-Base interactions energy: -930.680
where: short stacking energy: -380.610
Base-Backbone interact. energy: 0.890
local terms energy: -349.291471
where:
bonds (distance) C4'-P energy: -65.045
bonds (distance) P-C4' energy: -63.761
flat angles C4'-P-C4' energy: -79.918
flat angles P-C4'-P energy: -36.746
tors. eta vs tors. theta energy: -103.821
Dist. restrs. and SS energy: 4.062 (S_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: 336
Temperature: 1.100000
Total energy: -1252.329422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.329422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.626524 (E_RNA)
where:
Base-Base interactions energy: -895.228
where: short stacking energy: -362.786
Base-Backbone interact. energy: -1.398
local terms energy: -360.000303
where:
bonds (distance) C4'-P energy: -55.310
bonds (distance) P-C4' energy: -67.832
flat angles C4'-P-C4' energy: -78.924
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -108.721
Dist. restrs. and SS energy: 4.297 (S_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: 336
Temperature: 1.150000
Total energy: -1161.378675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.378675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.330692 (E_RNA)
where:
Base-Base interactions energy: -841.780
where: short stacking energy: -330.491
Base-Backbone interact. energy: -0.177
local terms energy: -324.373562
where:
bonds (distance) C4'-P energy: -65.568
bonds (distance) P-C4' energy: -60.074
flat angles C4'-P-C4' energy: -72.219
flat angles P-C4'-P energy: -36.462
tors. eta vs tors. theta energy: -90.050
Dist. restrs. and SS energy: 4.952 (S_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: 336
Temperature: 1.200000
Total energy: -1123.406202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.406202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.080975 (E_RNA)
where:
Base-Base interactions energy: -813.525
where: short stacking energy: -319.168
Base-Backbone interact. energy: 0.009
local terms energy: -313.565592
where:
bonds (distance) C4'-P energy: -64.904
bonds (distance) P-C4' energy: -61.832
flat angles C4'-P-C4' energy: -62.898
flat angles P-C4'-P energy: -37.037
tors. eta vs tors. theta energy: -86.895
Dist. restrs. and SS energy: 3.675 (S_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: 336
Temperature: 1.250000
Total energy: -1110.938391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.938391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.035323 (E_RNA)
where:
Base-Base interactions energy: -821.174
where: short stacking energy: -329.793
Base-Backbone interact. energy: -0.276
local terms energy: -306.584817
where:
bonds (distance) C4'-P energy: -56.553
bonds (distance) P-C4' energy: -47.838
flat angles C4'-P-C4' energy: -73.689
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -85.270
Dist. restrs. and SS energy: 17.097 (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: 10
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -965.191065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.191065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.372636 (E_RNA)
where:
Base-Base interactions energy: -702.154
where: short stacking energy: -275.167
Base-Backbone interact. energy: -2.885
local terms energy: -277.333755
where:
bonds (distance) C4'-P energy: -40.058
bonds (distance) P-C4' energy: -51.833
flat angles C4'-P-C4' energy: -68.024
flat angles P-C4'-P energy: -48.478
tors. eta vs tors. theta energy: -68.940
Dist. restrs. and SS energy: 17.182 (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: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -824.597230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.597230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.402284 (E_RNA)
where:
Base-Base interactions energy: -575.342
where: short stacking energy: -213.428
Base-Backbone interact. energy: -2.454
local terms energy: -268.606415
where:
bonds (distance) C4'-P energy: -46.036
bonds (distance) P-C4' energy: -70.898
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -57.713
Dist. restrs. and SS energy: 21.805 (S_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: -1396.589559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.589559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.283825 (E_RNA)
where:
Base-Base interactions energy: -1004.228
where: short stacking energy: -403.060
Base-Backbone interact. energy: 2.428
local terms energy: -396.483447
where:
bonds (distance) C4'-P energy: -78.838
bonds (distance) P-C4' energy: -73.346
flat angles C4'-P-C4' energy: -79.244
flat angles P-C4'-P energy: -53.683
tors. eta vs tors. theta energy: -111.373
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: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1339.781630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.702119 (E_RNA)
where:
Base-Base interactions energy: -971.198
where: short stacking energy: -389.166
Base-Backbone interact. energy: -3.587
local terms energy: -369.917879
where:
bonds (distance) C4'-P energy: -67.733
bonds (distance) P-C4' energy: -68.931
flat angles C4'-P-C4' energy: -78.515
flat angles P-C4'-P energy: -43.465
tors. eta vs tors. theta energy: -111.273
Dist. restrs. and SS energy: 4.920 (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: 7
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1307.754847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.754847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.193223 (E_RNA)
where:
Base-Base interactions energy: -941.031
where: short stacking energy: -372.594
Base-Backbone interact. energy: -1.994
local terms energy: -367.168428
where:
bonds (distance) C4'-P energy: -66.193
bonds (distance) P-C4' energy: -62.819
flat angles C4'-P-C4' energy: -80.372
flat angles P-C4'-P energy: -52.597
tors. eta vs tors. theta energy: -105.187
Dist. restrs. and SS energy: 2.438 (S_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: 337
Temperature: 1.050000
Total energy: -1303.997178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.997178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.536982 (E_RNA)
where:
Base-Base interactions energy: -929.198
where: short stacking energy: -366.524
Base-Backbone interact. energy: 0.925
local terms energy: -377.263570
where:
bonds (distance) C4'-P energy: -71.850
bonds (distance) P-C4' energy: -64.074
flat angles C4'-P-C4' energy: -82.235
flat angles P-C4'-P energy: -52.291
tors. eta vs tors. theta energy: -106.814
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: 5, replica: 6
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1263.619802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.619802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.087960 (E_RNA)
where:
Base-Base interactions energy: -919.217
where: short stacking energy: -356.873
Base-Backbone interact. energy: 2.278
local terms energy: -350.149327
where:
bonds (distance) C4'-P energy: -47.791
bonds (distance) P-C4' energy: -72.377
flat angles C4'-P-C4' energy: -73.526
flat angles P-C4'-P energy: -50.571
tors. eta vs tors. theta energy: -105.885
Dist. restrs. and SS energy: 3.468 (S_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: 337
Temperature: 1.150000
Total energy: -1164.359052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.359052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.772275 (E_RNA)
where:
Base-Base interactions energy: -848.358
where: short stacking energy: -326.209
Base-Backbone interact. energy: 0.480
local terms energy: -321.894278
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -57.781
flat angles C4'-P-C4' energy: -72.658
flat angles P-C4'-P energy: -53.047
tors. eta vs tors. theta energy: -80.800
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: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1150.008098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.008098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.471701 (E_RNA)
where:
Base-Base interactions energy: -845.607
where: short stacking energy: -332.168
Base-Backbone interact. energy: 0.434
local terms energy: -311.298974
where:
bonds (distance) C4'-P energy: -57.877
bonds (distance) P-C4' energy: -59.591
flat angles C4'-P-C4' energy: -61.657
flat angles P-C4'-P energy: -43.441
tors. eta vs tors. theta energy: -88.733
Dist. restrs. and SS energy: 6.464 (S_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: 337
Temperature: 1.250000
Total energy: -1122.434718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.434718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.376717 (E_RNA)
where:
Base-Base interactions energy: -809.530
where: short stacking energy: -305.083
Base-Backbone interact. energy: -0.683
local terms energy: -322.164273
where:
bonds (distance) C4'-P energy: -61.543
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -64.194
flat angles P-C4'-P energy: -42.578
tors. eta vs tors. theta energy: -86.570
Dist. restrs. and SS energy: 9.942 (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: 10
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -946.333937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.333937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.977061 (E_RNA)
where:
Base-Base interactions energy: -689.437
where: short stacking energy: -266.704
Base-Backbone interact. energy: -0.424
local terms energy: -275.115962
where:
bonds (distance) C4'-P energy: -49.244
bonds (distance) P-C4' energy: -72.267
flat angles C4'-P-C4' energy: -60.118
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -69.177
Dist. restrs. and SS energy: 18.643 (S_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: -846.760124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.760124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.820622 (E_RNA)
where:
Base-Base interactions energy: -605.594
where: short stacking energy: -255.410
Base-Backbone interact. energy: -0.837
local terms energy: -271.390035
where:
bonds (distance) C4'-P energy: -60.683
bonds (distance) P-C4' energy: -48.940
flat angles C4'-P-C4' energy: -55.372
flat angles P-C4'-P energy: -38.917
tors. eta vs tors. theta energy: -67.479
Dist. restrs. and SS energy: 31.060 (S_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: -1390.947004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.947004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.471130 (E_RNA)
where:
Base-Base interactions energy: -998.867
where: short stacking energy: -413.151
Base-Backbone interact. energy: -0.648
local terms energy: -392.956513
where:
bonds (distance) C4'-P energy: -66.199
bonds (distance) P-C4' energy: -64.123
flat angles C4'-P-C4' energy: -90.370
flat angles P-C4'-P energy: -57.743
tors. eta vs tors. theta energy: -114.522
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: 2, replica: 4
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1356.527531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.527531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.001971 (E_RNA)
where:
Base-Base interactions energy: -981.006
where: short stacking energy: -410.083
Base-Backbone interact. energy: -3.668
local terms energy: -375.327850
where:
bonds (distance) C4'-P energy: -62.379
bonds (distance) P-C4' energy: -64.518
flat angles C4'-P-C4' energy: -84.523
flat angles P-C4'-P energy: -50.412
tors. eta vs tors. theta energy: -113.497
Dist. restrs. and SS energy: 3.474 (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: 7
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1298.642500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.642500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.708316 (E_RNA)
where:
Base-Base interactions energy: -956.110
where: short stacking energy: -366.516
Base-Backbone interact. energy: -3.441
local terms energy: -343.157819
where:
bonds (distance) C4'-P energy: -58.690
bonds (distance) P-C4' energy: -61.674
flat angles C4'-P-C4' energy: -77.210
flat angles P-C4'-P energy: -46.779
tors. eta vs tors. theta energy: -98.806
Dist. restrs. and SS energy: 4.066 (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: 8
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1297.763535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.763535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.452841 (E_RNA)
where:
Base-Base interactions energy: -938.796
where: short stacking energy: -389.589
Base-Backbone interact. energy: 2.514
local terms energy: -364.170462
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -68.127
flat angles C4'-P-C4' energy: -72.750
flat angles P-C4'-P energy: -54.385
tors. eta vs tors. theta energy: -106.200
Dist. restrs. and SS energy: 2.689 (S_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: 338
Temperature: 1.100000
Total energy: -1231.659075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.659075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.237563 (E_RNA)
where:
Base-Base interactions energy: -884.370
where: short stacking energy: -361.530
Base-Backbone interact. energy: 1.774
local terms energy: -353.640941
where:
bonds (distance) C4'-P energy: -61.720
bonds (distance) P-C4' energy: -69.782
flat angles C4'-P-C4' energy: -70.153
flat angles P-C4'-P energy: -54.644
tors. eta vs tors. theta energy: -97.343
Dist. restrs. and SS energy: 4.578 (S_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: 338
Temperature: 1.150000
Total energy: -1149.822736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.822736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.644548 (E_RNA)
where:
Base-Base interactions energy: -822.237
where: short stacking energy: -308.456
Base-Backbone interact. energy: -0.699
local terms energy: -329.709150
where:
bonds (distance) C4'-P energy: -69.143
bonds (distance) P-C4' energy: -60.293
flat angles C4'-P-C4' energy: -73.244
flat angles P-C4'-P energy: -49.998
tors. eta vs tors. theta energy: -77.030
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: 7, replica: 1
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1118.851723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.851723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.838144 (E_RNA)
where:
Base-Base interactions energy: -809.730
where: short stacking energy: -320.125
Base-Backbone interact. energy: 2.737
local terms energy: -317.845131
where:
bonds (distance) C4'-P energy: -64.366
bonds (distance) P-C4' energy: -64.606
flat angles C4'-P-C4' energy: -62.337
flat angles P-C4'-P energy: -38.777
tors. eta vs tors. theta energy: -87.760
Dist. restrs. and SS energy: 5.986 (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: 9
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1118.900228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.900228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.325094 (E_RNA)
where:
Base-Base interactions energy: -800.557
where: short stacking energy: -313.827
Base-Backbone interact. energy: 1.051
local terms energy: -327.818624
where:
bonds (distance) C4'-P energy: -54.893
bonds (distance) P-C4' energy: -58.682
flat angles C4'-P-C4' energy: -75.537
flat angles P-C4'-P energy: -45.368
tors. eta vs tors. theta energy: -93.338
Dist. restrs. and SS energy: 8.425 (S_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: 338
Temperature: 1.300000
Total energy: -924.958672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.958672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.807245 (E_RNA)
where:
Base-Base interactions energy: -666.107
where: short stacking energy: -264.077
Base-Backbone interact. energy: -1.347
local terms energy: -279.353015
where:
bonds (distance) C4'-P energy: -48.743
bonds (distance) P-C4' energy: -56.047
flat angles C4'-P-C4' energy: -63.479
flat angles P-C4'-P energy: -35.959
tors. eta vs tors. theta energy: -75.124
Dist. restrs. and SS energy: 21.849 (S_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: 338
Temperature: 1.350000
Total energy: -850.249456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.249456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.033467 (E_RNA)
where:
Base-Base interactions energy: -597.331
where: short stacking energy: -236.193
Base-Backbone interact. energy: -0.425
local terms energy: -278.276889
where:
bonds (distance) C4'-P energy: -55.852
bonds (distance) P-C4' energy: -52.942
flat angles C4'-P-C4' energy: -72.549
flat angles P-C4'-P energy: -45.008
tors. eta vs tors. theta energy: -51.925
Dist. restrs. and SS energy: 25.784 (S_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: -1409.403831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.403831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.566533 (E_RNA)
where:
Base-Base interactions energy: -994.116
where: short stacking energy: -403.306
Base-Backbone interact. energy: -0.685
local terms energy: -416.765224
where:
bonds (distance) C4'-P energy: -78.088
bonds (distance) P-C4' energy: -72.508
flat angles C4'-P-C4' energy: -86.628
flat angles P-C4'-P energy: -64.774
tors. eta vs tors. theta energy: -114.768
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: 2, replica: 4
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1360.033982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.033982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.860570 (E_RNA)
where:
Base-Base interactions energy: -979.041
where: short stacking energy: -410.007
Base-Backbone interact. energy: -1.836
local terms energy: -384.983181
where:
bonds (distance) C4'-P energy: -62.551
bonds (distance) P-C4' energy: -68.227
flat angles C4'-P-C4' energy: -81.835
flat angles P-C4'-P energy: -52.891
tors. eta vs tors. theta energy: -119.478
Dist. restrs. and SS energy: 5.827 (S_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: -1283.396533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.396533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.267273 (E_RNA)
where:
Base-Base interactions energy: -931.210
where: short stacking energy: -366.559
Base-Backbone interact. energy: 2.778
local terms energy: -358.834684
where:
bonds (distance) C4'-P energy: -67.538
bonds (distance) P-C4' energy: -68.812
flat angles C4'-P-C4' energy: -73.015
flat angles P-C4'-P energy: -49.336
tors. eta vs tors. theta energy: -100.133
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: 4, replica: 6
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1240.249702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.249702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.439637 (E_RNA)
where:
Base-Base interactions energy: -879.506
where: short stacking energy: -336.763
Base-Backbone interact. energy: -2.252
local terms energy: -360.681179
where:
bonds (distance) C4'-P energy: -72.392
bonds (distance) P-C4' energy: -73.154
flat angles C4'-P-C4' energy: -67.368
flat angles P-C4'-P energy: -49.945
tors. eta vs tors. theta energy: -97.822
Dist. restrs. and SS energy: 2.190 (S_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: 339
Temperature: 1.100000
Total energy: -1270.921868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.921868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.803654 (E_RNA)
where:
Base-Base interactions energy: -894.475
where: short stacking energy: -352.870
Base-Backbone interact. energy: -0.742
local terms energy: -377.586701
where:
bonds (distance) C4'-P energy: -72.359
bonds (distance) P-C4' energy: -61.670
flat angles C4'-P-C4' energy: -83.988
flat angles P-C4'-P energy: -63.986
tors. eta vs tors. theta energy: -95.583
Dist. restrs. and SS energy: 1.882 (S_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: 339
Temperature: 1.150000
Total energy: -1167.151461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.151461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.937115 (E_RNA)
where:
Base-Base interactions energy: -851.751
where: short stacking energy: -329.582
Base-Backbone interact. energy: 0.257
local terms energy: -320.442999
where:
bonds (distance) C4'-P energy: -61.410
bonds (distance) P-C4' energy: -61.711
flat angles C4'-P-C4' energy: -72.371
flat angles P-C4'-P energy: -42.857
tors. eta vs tors. theta energy: -82.094
Dist. restrs. and SS energy: 4.786 (S_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: 339
Temperature: 1.200000
Total energy: -1114.519274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.519274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.923832 (E_RNA)
where:
Base-Base interactions energy: -800.345
where: short stacking energy: -310.009
Base-Backbone interact. energy: -0.167
local terms energy: -317.412387
where:
bonds (distance) C4'-P energy: -62.034
bonds (distance) P-C4' energy: -64.136
flat angles C4'-P-C4' energy: -60.222
flat angles P-C4'-P energy: -44.950
tors. eta vs tors. theta energy: -86.070
Dist. restrs. and SS energy: 3.405 (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: 9
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -1093.754414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.754414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.065843 (E_RNA)
where:
Base-Base interactions energy: -795.426
where: short stacking energy: -322.206
Base-Backbone interact. energy: 0.172
local terms energy: -304.811901
where:
bonds (distance) C4'-P energy: -54.660
bonds (distance) P-C4' energy: -58.179
flat angles C4'-P-C4' energy: -68.692
flat angles P-C4'-P energy: -37.056
tors. eta vs tors. theta energy: -86.226
Dist. restrs. and SS energy: 6.311 (S_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: 339
Temperature: 1.300000
Total energy: -934.847716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.847716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.557896 (E_RNA)
where:
Base-Base interactions energy: -687.264
where: short stacking energy: -278.982
Base-Backbone interact. energy: -1.800
local terms energy: -272.494022
where:
bonds (distance) C4'-P energy: -50.314
bonds (distance) P-C4' energy: -61.430
flat angles C4'-P-C4' energy: -70.099
flat angles P-C4'-P energy: -26.693
tors. eta vs tors. theta energy: -63.958
Dist. restrs. and SS energy: 26.710 (S_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: 339
Temperature: 1.350000
Total energy: -813.874831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.874831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.535261 (E_RNA)
where:
Base-Base interactions energy: -597.206
where: short stacking energy: -228.380
Base-Backbone interact. energy: -3.983
local terms energy: -243.346571
where:
bonds (distance) C4'-P energy: -45.111
bonds (distance) P-C4' energy: -61.265
flat angles C4'-P-C4' energy: -58.356
flat angles P-C4'-P energy: -30.191
tors. eta vs tors. theta energy: -48.423
Dist. restrs. and SS energy: 30.660 (S_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: -1392.763821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.763821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.859448 (E_RNA)
where:
Base-Base interactions energy: -985.633
where: short stacking energy: -395.854
Base-Backbone interact. energy: -0.857
local terms energy: -410.368993
where:
bonds (distance) C4'-P energy: -74.423
bonds (distance) P-C4' energy: -77.159
flat angles C4'-P-C4' energy: -85.829
flat angles P-C4'-P energy: -60.254
tors. eta vs tors. theta energy: -112.704
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: 2, replica: 4
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1339.804001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.804001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.187581 (E_RNA)
where:
Base-Base interactions energy: -956.644
where: short stacking energy: -379.298
Base-Backbone interact. energy: -1.371
local terms energy: -385.172929
where:
bonds (distance) C4'-P energy: -72.499
bonds (distance) P-C4' energy: -64.724
flat angles C4'-P-C4' energy: -87.013
flat angles P-C4'-P energy: -50.713
tors. eta vs tors. theta energy: -110.224
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: 3, replica: 7
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1306.199369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.199369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.692620 (E_RNA)
where:
Base-Base interactions energy: -937.739
where: short stacking energy: -375.341
Base-Backbone interact. energy: -3.560
local terms energy: -368.393429
where:
bonds (distance) C4'-P energy: -62.892
bonds (distance) P-C4' energy: -64.006
flat angles C4'-P-C4' energy: -83.871
flat angles P-C4'-P energy: -48.725
tors. eta vs tors. theta energy: -108.900
Dist. restrs. and SS energy: 3.493 (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: 6
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1241.480462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.480462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.151033 (E_RNA)
where:
Base-Base interactions energy: -870.441
where: short stacking energy: -350.159
Base-Backbone interact. energy: 0.591
local terms energy: -376.301269
where:
bonds (distance) C4'-P energy: -72.310
bonds (distance) P-C4' energy: -67.716
flat angles C4'-P-C4' energy: -82.973
flat angles P-C4'-P energy: -48.722
tors. eta vs tors. theta energy: -104.580
Dist. restrs. and SS energy: 4.671 (S_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: 340
Temperature: 1.100000
Total energy: -1253.124747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.124747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.630370 (E_RNA)
where:
Base-Base interactions energy: -900.782
where: short stacking energy: -341.389
Base-Backbone interact. energy: -1.989
local terms energy: -351.858862
where:
bonds (distance) C4'-P energy: -64.073
bonds (distance) P-C4' energy: -62.098
flat angles C4'-P-C4' energy: -81.433
flat angles P-C4'-P energy: -42.912
tors. eta vs tors. theta energy: -101.343
Dist. restrs. and SS energy: 1.506 (S_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: 340
Temperature: 1.150000
Total energy: -1174.662314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.662314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.250315 (E_RNA)
where:
Base-Base interactions energy: -844.607
where: short stacking energy: -338.458
Base-Backbone interact. energy: -1.987
local terms energy: -330.655829
where:
bonds (distance) C4'-P energy: -68.015
bonds (distance) P-C4' energy: -67.333
flat angles C4'-P-C4' energy: -74.005
flat angles P-C4'-P energy: -35.170
tors. eta vs tors. theta energy: -86.134
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: 9
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -1127.557740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.557740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.070123 (E_RNA)
where:
Base-Base interactions energy: -817.883
where: short stacking energy: -336.949
Base-Backbone interact. energy: 2.337
local terms energy: -318.523578
where:
bonds (distance) C4'-P energy: -62.979
bonds (distance) P-C4' energy: -50.908
flat angles C4'-P-C4' energy: -67.811
flat angles P-C4'-P energy: -48.467
tors. eta vs tors. theta energy: -88.358
Dist. restrs. and SS energy: 6.512 (S_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: 340
Temperature: 1.250000
Total energy: -1081.489631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.489631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.468226 (E_RNA)
where:
Base-Base interactions energy: -765.246
where: short stacking energy: -285.802
Base-Backbone interact. energy: -1.364
local terms energy: -318.858315
where:
bonds (distance) C4'-P energy: -46.175
bonds (distance) P-C4' energy: -66.507
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -46.021
tors. eta vs tors. theta energy: -85.329
Dist. restrs. and SS energy: 3.979 (S_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: 340
Temperature: 1.300000
Total energy: -988.085424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.085424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.664679 (E_RNA)
where:
Base-Base interactions energy: -726.660
where: short stacking energy: -279.635
Base-Backbone interact. energy: -1.901
local terms energy: -274.103418
where:
bonds (distance) C4'-P energy: -52.155
bonds (distance) P-C4' energy: -58.096
flat angles C4'-P-C4' energy: -56.356
flat angles P-C4'-P energy: -40.834
tors. eta vs tors. theta energy: -66.661
Dist. restrs. and SS energy: 14.579 (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: 340
Temperature: 1.350000
Total energy: -839.512973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.512973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.550139 (E_RNA)
where:
Base-Base interactions energy: -609.684
where: short stacking energy: -243.081
Base-Backbone interact. energy: -1.225
local terms energy: -249.640894
where:
bonds (distance) C4'-P energy: -42.342
bonds (distance) P-C4' energy: -59.065
flat angles C4'-P-C4' energy: -50.417
flat angles P-C4'-P energy: -35.983
tors. eta vs tors. theta energy: -61.835
Dist. restrs. and SS energy: 21.037 (S_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: -1393.692834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.692834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.597337 (E_RNA)
where:
Base-Base interactions energy: -988.355
where: short stacking energy: -411.918
Base-Backbone interact. energy: -1.200
local terms energy: -406.042659
where:
bonds (distance) C4'-P energy: -76.863
bonds (distance) P-C4' energy: -70.015
flat angles C4'-P-C4' energy: -83.036
flat angles P-C4'-P energy: -59.879
tors. eta vs tors. theta energy: -116.250
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: 2, replica: 4
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1346.664639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.664639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.342896 (E_RNA)
where:
Base-Base interactions energy: -955.782
where: short stacking energy: -371.350
Base-Backbone interact. energy: -1.023
local terms energy: -393.538158
where:
bonds (distance) C4'-P energy: -73.558
bonds (distance) P-C4' energy: -69.318
flat angles C4'-P-C4' energy: -80.185
flat angles P-C4'-P energy: -52.143
tors. eta vs tors. theta energy: -118.333
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: 3, replica: 7
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1290.817273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.817273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.632663 (E_RNA)
where:
Base-Base interactions energy: -930.704
where: short stacking energy: -375.281
Base-Backbone interact. energy: -0.811
local terms energy: -364.117759
where:
bonds (distance) C4'-P energy: -69.005
bonds (distance) P-C4' energy: -59.886
flat angles C4'-P-C4' energy: -72.976
flat angles P-C4'-P energy: -51.569
tors. eta vs tors. theta energy: -110.681
Dist. restrs. and SS energy: 4.815 (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: 8
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1268.988212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.988212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.667661 (E_RNA)
where:
Base-Base interactions energy: -925.845
where: short stacking energy: -366.585
Base-Backbone interact. energy: 1.394
local terms energy: -348.215915
where:
bonds (distance) C4'-P energy: -63.366
bonds (distance) P-C4' energy: -51.578
flat angles C4'-P-C4' energy: -73.181
flat angles P-C4'-P energy: -54.135
tors. eta vs tors. theta energy: -105.955
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: 5, replica: 6
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1228.678608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.678608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.736674 (E_RNA)
where:
Base-Base interactions energy: -888.521
where: short stacking energy: -349.246
Base-Backbone interact. energy: -1.152
local terms energy: -346.064548
where:
bonds (distance) C4'-P energy: -61.868
bonds (distance) P-C4' energy: -58.988
flat angles C4'-P-C4' energy: -72.835
flat angles P-C4'-P energy: -48.247
tors. eta vs tors. theta energy: -104.125
Dist. restrs. and SS energy: 7.058 (S_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: 341
Temperature: 1.150000
Total energy: -1161.707356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.707356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.997218 (E_RNA)
where:
Base-Base interactions energy: -865.069
where: short stacking energy: -340.908
Base-Backbone interact. energy: -1.771
local terms energy: -299.157618
where:
bonds (distance) C4'-P energy: -58.984
bonds (distance) P-C4' energy: -54.745
flat angles C4'-P-C4' energy: -58.114
flat angles P-C4'-P energy: -39.457
tors. eta vs tors. theta energy: -87.858
Dist. restrs. and SS energy: 4.290 (S_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: 341
Temperature: 1.200000
Total energy: -1140.626034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.626034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.632028 (E_RNA)
where:
Base-Base interactions energy: -817.130
where: short stacking energy: -326.985
Base-Backbone interact. energy: 0.761
local terms energy: -334.262821
where:
bonds (distance) C4'-P energy: -64.135
bonds (distance) P-C4' energy: -72.741
flat angles C4'-P-C4' energy: -66.052
flat angles P-C4'-P energy: -43.538
tors. eta vs tors. theta energy: -87.797
Dist. restrs. and SS energy: 10.006 (S_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: 341
Temperature: 1.250000
Total energy: -1085.867332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.867332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.093262 (E_RNA)
where:
Base-Base interactions energy: -797.639
where: short stacking energy: -306.163
Base-Backbone interact. energy: 0.792
local terms energy: -296.246018
where:
bonds (distance) C4'-P energy: -52.465
bonds (distance) P-C4' energy: -62.915
flat angles C4'-P-C4' energy: -62.097
flat angles P-C4'-P energy: -37.677
tors. eta vs tors. theta energy: -81.092
Dist. restrs. and SS energy: 7.226 (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: 341
Temperature: 1.300000
Total energy: -979.778557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.778557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.506830 (E_RNA)
where:
Base-Base interactions energy: -713.543
where: short stacking energy: -277.700
Base-Backbone interact. energy: -1.399
local terms energy: -284.565117
where:
bonds (distance) C4'-P energy: -60.326
bonds (distance) P-C4' energy: -53.130
flat angles C4'-P-C4' energy: -58.827
flat angles P-C4'-P energy: -37.066
tors. eta vs tors. theta energy: -75.217
Dist. restrs. and SS energy: 19.728 (S_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: 341
Temperature: 1.350000
Total energy: -823.077074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.077074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.574125 (E_RNA)
where:
Base-Base interactions energy: -571.691
where: short stacking energy: -223.177
Base-Backbone interact. energy: 1.985
local terms energy: -278.868696
where:
bonds (distance) C4'-P energy: -65.530
bonds (distance) P-C4' energy: -60.633
flat angles C4'-P-C4' energy: -56.285
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -69.768
Dist. restrs. and SS energy: 25.497 (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: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1396.695772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.695772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.088259 (E_RNA)
where:
Base-Base interactions energy: -980.946
where: short stacking energy: -416.071
Base-Backbone interact. energy: -1.300
local terms energy: -417.841547
where:
bonds (distance) C4'-P energy: -63.160
bonds (distance) P-C4' energy: -84.129
flat angles C4'-P-C4' energy: -88.875
flat angles P-C4'-P energy: -63.933
tors. eta vs tors. theta energy: -117.744
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: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1343.686128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.686128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.227339 (E_RNA)
where:
Base-Base interactions energy: -950.270
where: short stacking energy: -386.913
Base-Backbone interact. energy: -1.762
local terms energy: -396.195510
where:
bonds (distance) C4'-P energy: -74.295
bonds (distance) P-C4' energy: -68.824
flat angles C4'-P-C4' energy: -76.839
flat angles P-C4'-P energy: -62.401
tors. eta vs tors. theta energy: -113.837
Dist. restrs. and SS energy: 4.541 (S_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: 342
Temperature: 1.000000
Total energy: -1298.087226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.087226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.390301 (E_RNA)
where:
Base-Base interactions energy: -928.040
where: short stacking energy: -382.576
Base-Backbone interact. energy: -0.306
local terms energy: -374.044158
where:
bonds (distance) C4'-P energy: -71.686
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -72.151
flat angles P-C4'-P energy: -55.232
tors. eta vs tors. theta energy: -109.330
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: 4, replica: 8
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1264.517383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.517383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.834081 (E_RNA)
where:
Base-Base interactions energy: -906.873
where: short stacking energy: -366.016
Base-Backbone interact. energy: -0.330
local terms energy: -360.630816
where:
bonds (distance) C4'-P energy: -59.952
bonds (distance) P-C4' energy: -73.020
flat angles C4'-P-C4' energy: -74.988
flat angles P-C4'-P energy: -48.126
tors. eta vs tors. theta energy: -104.545
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: 5, replica: 6
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1241.697487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.697487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.592268 (E_RNA)
where:
Base-Base interactions energy: -903.015
where: short stacking energy: -357.467
Base-Backbone interact. energy: 0.589
local terms energy: -343.166329
where:
bonds (distance) C4'-P energy: -50.836
bonds (distance) P-C4' energy: -71.314
flat angles C4'-P-C4' energy: -73.784
flat angles P-C4'-P energy: -53.710
tors. eta vs tors. theta energy: -93.523
Dist. restrs. and SS energy: 3.895 (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: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1153.928929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.928929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.885132 (E_RNA)
where:
Base-Base interactions energy: -826.327
where: short stacking energy: -320.146
Base-Backbone interact. energy: -0.871
local terms energy: -334.687210
where:
bonds (distance) C4'-P energy: -61.718
bonds (distance) P-C4' energy: -63.241
flat angles C4'-P-C4' energy: -71.138
flat angles P-C4'-P energy: -48.998
tors. eta vs tors. theta energy: -89.592
Dist. restrs. and SS energy: 7.956 (S_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: 342
Temperature: 1.200000
Total energy: -1142.226602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.226602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.121991 (E_RNA)
where:
Base-Base interactions energy: -815.600
where: short stacking energy: -319.355
Base-Backbone interact. energy: -0.468
local terms energy: -337.054811
where:
bonds (distance) C4'-P energy: -57.906
bonds (distance) P-C4' energy: -62.600
flat angles C4'-P-C4' energy: -74.901
flat angles P-C4'-P energy: -47.927
tors. eta vs tors. theta energy: -93.721
Dist. restrs. and SS energy: 10.895 (S_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: 342
Temperature: 1.250000
Total energy: -1081.395117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.395117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.409828 (E_RNA)
where:
Base-Base interactions energy: -786.537
where: short stacking energy: -322.366
Base-Backbone interact. energy: -0.422
local terms energy: -299.450433
where:
bonds (distance) C4'-P energy: -48.198
bonds (distance) P-C4' energy: -52.464
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -43.356
tors. eta vs tors. theta energy: -85.483
Dist. restrs. and SS energy: 5.015 (S_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: 342
Temperature: 1.300000
Total energy: -983.457545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.320165 (E_RNA)
where:
Base-Base interactions energy: -687.150
where: short stacking energy: -253.804
Base-Backbone interact. energy: -2.475
local terms energy: -307.694841
where:
bonds (distance) C4'-P energy: -64.161
bonds (distance) P-C4' energy: -58.038
flat angles C4'-P-C4' energy: -69.994
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -72.228
Dist. restrs. and SS energy: 13.863 (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: 3
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -863.325054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.501591 (E_RNA)
where:
Base-Base interactions energy: -608.459
where: short stacking energy: -257.581
Base-Backbone interact. energy: 5.779
local terms energy: -286.821280
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -60.820
flat angles C4'-P-C4' energy: -63.902
flat angles P-C4'-P energy: -42.362
tors. eta vs tors. theta energy: -64.874
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: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1410.520070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.520070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.965688 (E_RNA)
where:
Base-Base interactions energy: -1002.880
where: short stacking energy: -411.649
Base-Backbone interact. energy: 0.264
local terms energy: -410.349872
where:
bonds (distance) C4'-P energy: -70.292
bonds (distance) P-C4' energy: -78.235
flat angles C4'-P-C4' energy: -86.934
flat angles P-C4'-P energy: -62.499
tors. eta vs tors. theta energy: -112.391
Dist. restrs. and SS energy: 2.446 (S_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: 343
Temperature: 0.950000
Total energy: -1342.420370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.420370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.322397 (E_RNA)
where:
Base-Base interactions energy: -968.593
where: short stacking energy: -397.062
Base-Backbone interact. energy: -2.891
local terms energy: -373.838629
where:
bonds (distance) C4'-P energy: -69.584
bonds (distance) P-C4' energy: -60.423
flat angles C4'-P-C4' energy: -75.840
flat angles P-C4'-P energy: -53.712
tors. eta vs tors. theta energy: -114.280
Dist. restrs. and SS energy: 2.902 (S_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: 343
Temperature: 1.000000
Total energy: -1283.723739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.723739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.181945 (E_RNA)
where:
Base-Base interactions energy: -912.173
where: short stacking energy: -368.533
Base-Backbone interact. energy: -0.879
local terms energy: -375.129155
where:
bonds (distance) C4'-P energy: -75.332
bonds (distance) P-C4' energy: -61.660
flat angles C4'-P-C4' energy: -74.826
flat angles P-C4'-P energy: -57.544
tors. eta vs tors. theta energy: -105.767
Dist. restrs. and SS energy: 4.458 (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: 6
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1270.464939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.464939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.390734 (E_RNA)
where:
Base-Base interactions energy: -896.597
where: short stacking energy: -361.030
Base-Backbone interact. energy: -0.230
local terms energy: -376.564216
where:
bonds (distance) C4'-P energy: -64.602
bonds (distance) P-C4' energy: -67.333
flat angles C4'-P-C4' energy: -76.428
flat angles P-C4'-P energy: -60.847
tors. eta vs tors. theta energy: -107.354
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: 5, replica: 8
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1240.086507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.907941 (E_RNA)
where:
Base-Base interactions energy: -890.407
where: short stacking energy: -350.919
Base-Backbone interact. energy: 1.773
local terms energy: -355.274043
where:
bonds (distance) C4'-P energy: -71.342
bonds (distance) P-C4' energy: -65.856
flat angles C4'-P-C4' energy: -77.376
flat angles P-C4'-P energy: -45.708
tors. eta vs tors. theta energy: -94.992
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: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1145.542898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.401817 (E_RNA)
where:
Base-Base interactions energy: -831.591
where: short stacking energy: -327.352
Base-Backbone interact. energy: -0.625
local terms energy: -320.185189
where:
bonds (distance) C4'-P energy: -48.731
bonds (distance) P-C4' energy: -60.835
flat angles C4'-P-C4' energy: -75.148
flat angles P-C4'-P energy: -50.128
tors. eta vs tors. theta energy: -85.342
Dist. restrs. and SS energy: 6.859 (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: 9
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1132.147766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.147766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.019441 (E_RNA)
where:
Base-Base interactions energy: -831.028
where: short stacking energy: -335.389
Base-Backbone interact. energy: -0.624
local terms energy: -309.367303
where:
bonds (distance) C4'-P energy: -56.991
bonds (distance) P-C4' energy: -57.444
flat angles C4'-P-C4' energy: -60.606
flat angles P-C4'-P energy: -45.656
tors. eta vs tors. theta energy: -88.671
Dist. restrs. and SS energy: 8.872 (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: 343
Temperature: 1.250000
Total energy: -1103.801163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.801163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.399138 (E_RNA)
where:
Base-Base interactions energy: -795.313
where: short stacking energy: -319.846
Base-Backbone interact. energy: 0.512
local terms energy: -315.598997
where:
bonds (distance) C4'-P energy: -58.559
bonds (distance) P-C4' energy: -56.149
flat angles C4'-P-C4' energy: -70.548
flat angles P-C4'-P energy: -50.738
tors. eta vs tors. theta energy: -79.606
Dist. restrs. and SS energy: 6.598 (S_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: 343
Temperature: 1.300000
Total energy: -965.375286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.375286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.287082 (E_RNA)
where:
Base-Base interactions energy: -711.532
where: short stacking energy: -281.552
Base-Backbone interact. energy: 0.512
local terms energy: -276.267303
where:
bonds (distance) C4'-P energy: -43.512
bonds (distance) P-C4' energy: -54.826
flat angles C4'-P-C4' energy: -63.784
flat angles P-C4'-P energy: -39.679
tors. eta vs tors. theta energy: -74.466
Dist. restrs. and SS energy: 21.912 (S_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: -871.131518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.131518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.603435 (E_RNA)
where:
Base-Base interactions energy: -626.402
where: short stacking energy: -257.835
Base-Backbone interact. energy: 4.688
local terms energy: -276.888780
where:
bonds (distance) C4'-P energy: -37.840
bonds (distance) P-C4' energy: -62.820
flat angles C4'-P-C4' energy: -60.502
flat angles P-C4'-P energy: -40.872
tors. eta vs tors. theta energy: -74.854
Dist. restrs. and SS energy: 27.472 (S_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: -1403.630029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.630029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.187656 (E_RNA)
where:
Base-Base interactions energy: -1004.387
where: short stacking energy: -423.519
Base-Backbone interact. energy: 0.746
local terms energy: -402.545826
where:
bonds (distance) C4'-P energy: -70.132
bonds (distance) P-C4' energy: -75.336
flat angles C4'-P-C4' energy: -82.014
flat angles P-C4'-P energy: -57.453
tors. eta vs tors. theta energy: -117.611
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: 2, replica: 4
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1341.011072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.011072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.578771 (E_RNA)
where:
Base-Base interactions energy: -973.170
where: short stacking energy: -384.918
Base-Backbone interact. energy: 1.001
local terms energy: -371.409986
where:
bonds (distance) C4'-P energy: -60.057
bonds (distance) P-C4' energy: -63.347
flat angles C4'-P-C4' energy: -74.734
flat angles P-C4'-P energy: -61.755
tors. eta vs tors. theta energy: -111.517
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: 3, replica: 6
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1310.360509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.360509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.598403 (E_RNA)
where:
Base-Base interactions energy: -942.092
where: short stacking energy: -378.701
Base-Backbone interact. energy: 1.917
local terms energy: -374.422990
where:
bonds (distance) C4'-P energy: -70.226
bonds (distance) P-C4' energy: -74.657
flat angles C4'-P-C4' energy: -78.027
flat angles P-C4'-P energy: -49.755
tors. eta vs tors. theta energy: -101.757
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: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1284.373729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.373729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.662010 (E_RNA)
where:
Base-Base interactions energy: -915.965
where: short stacking energy: -367.090
Base-Backbone interact. energy: -0.588
local terms energy: -372.109431
where:
bonds (distance) C4'-P energy: -57.669
bonds (distance) P-C4' energy: -72.572
flat angles C4'-P-C4' energy: -76.668
flat angles P-C4'-P energy: -55.992
tors. eta vs tors. theta energy: -109.207
Dist. restrs. and SS energy: 4.288 (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: 8
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1237.944068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.944068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.052000 (E_RNA)
where:
Base-Base interactions energy: -886.611
where: short stacking energy: -348.489
Base-Backbone interact. energy: -1.146
local terms energy: -353.294310
where:
bonds (distance) C4'-P energy: -65.926
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -84.440
flat angles P-C4'-P energy: -47.554
tors. eta vs tors. theta energy: -99.118
Dist. restrs. and SS energy: 3.108 (S_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: 344
Temperature: 1.150000
Total energy: -1155.001922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.001922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.180516 (E_RNA)
where:
Base-Base interactions energy: -831.020
where: short stacking energy: -332.025
Base-Backbone interact. energy: 2.334
local terms energy: -329.495027
where:
bonds (distance) C4'-P energy: -57.321
bonds (distance) P-C4' energy: -61.745
flat angles C4'-P-C4' energy: -81.167
flat angles P-C4'-P energy: -47.943
tors. eta vs tors. theta energy: -81.320
Dist. restrs. and SS energy: 3.179 (S_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: 344
Temperature: 1.200000
Total energy: -1124.396626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.396626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.290619 (E_RNA)
where:
Base-Base interactions energy: -813.853
where: short stacking energy: -332.381
Base-Backbone interact. energy: -0.504
local terms energy: -317.933937
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -60.019
flat angles C4'-P-C4' energy: -57.684
flat angles P-C4'-P energy: -40.619
tors. eta vs tors. theta energy: -96.375
Dist. restrs. and SS energy: 7.894 (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: 1
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -1081.542650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.542650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.573613 (E_RNA)
where:
Base-Base interactions energy: -776.541
where: short stacking energy: -320.645
Base-Backbone interact. energy: -1.156
local terms energy: -313.876673
where:
bonds (distance) C4'-P energy: -58.239
bonds (distance) P-C4' energy: -61.503
flat angles C4'-P-C4' energy: -61.566
flat angles P-C4'-P energy: -46.897
tors. eta vs tors. theta energy: -85.673
Dist. restrs. and SS energy: 10.031 (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: 10
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -986.798298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.798298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.279373 (E_RNA)
where:
Base-Base interactions energy: -720.923
where: short stacking energy: -290.525
Base-Backbone interact. energy: -1.195
local terms energy: -290.161929
where:
bonds (distance) C4'-P energy: -67.235
bonds (distance) P-C4' energy: -37.350
flat angles C4'-P-C4' energy: -66.661
flat angles P-C4'-P energy: -47.270
tors. eta vs tors. theta energy: -71.646
Dist. restrs. and SS energy: 25.481 (S_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: 344
Temperature: 1.350000
Total energy: -840.194114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.194114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.364174 (E_RNA)
where:
Base-Base interactions energy: -605.418
where: short stacking energy: -239.280
Base-Backbone interact. energy: -5.047
local terms energy: -255.899574
where:
bonds (distance) C4'-P energy: -59.915
bonds (distance) P-C4' energy: -50.305
flat angles C4'-P-C4' energy: -60.051
flat angles P-C4'-P energy: -34.322
tors. eta vs tors. theta energy: -51.307
Dist. restrs. and SS energy: 26.170 (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: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1392.364728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.364728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.435090 (E_RNA)
where:
Base-Base interactions energy: -1002.831
where: short stacking energy: -400.860
Base-Backbone interact. energy: 0.184
local terms energy: -390.788458
where:
bonds (distance) C4'-P energy: -70.267
bonds (distance) P-C4' energy: -63.726
flat angles C4'-P-C4' energy: -81.816
flat angles P-C4'-P energy: -63.729
tors. eta vs tors. theta energy: -111.251
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: 2, replica: 6
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1323.978292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.741816 (E_RNA)
where:
Base-Base interactions energy: -939.140
where: short stacking energy: -375.703
Base-Backbone interact. energy: 0.270
local terms energy: -388.871826
where:
bonds (distance) C4'-P energy: -67.537
bonds (distance) P-C4' energy: -79.487
flat angles C4'-P-C4' energy: -83.730
flat angles P-C4'-P energy: -48.299
tors. eta vs tors. theta energy: -109.819
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: 3, replica: 4
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1324.530337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.530337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.505425 (E_RNA)
where:
Base-Base interactions energy: -956.406
where: short stacking energy: -372.146
Base-Backbone interact. energy: 6.343
local terms energy: -377.442993
where:
bonds (distance) C4'-P energy: -61.216
bonds (distance) P-C4' energy: -74.326
flat angles C4'-P-C4' energy: -76.184
flat angles P-C4'-P energy: -60.971
tors. eta vs tors. theta energy: -104.747
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: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1263.360881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.360881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.243840 (E_RNA)
where:
Base-Base interactions energy: -901.114
where: short stacking energy: -381.671
Base-Backbone interact. energy: -0.919
local terms energy: -365.210765
where:
bonds (distance) C4'-P energy: -68.076
bonds (distance) P-C4' energy: -63.034
flat angles C4'-P-C4' energy: -75.729
flat angles P-C4'-P energy: -48.760
tors. eta vs tors. theta energy: -109.612
Dist. restrs. and SS energy: 3.883 (S_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: 345
Temperature: 1.100000
Total energy: -1263.810628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.810628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.874082 (E_RNA)
where:
Base-Base interactions energy: -906.769
where: short stacking energy: -370.028
Base-Backbone interact. energy: 0.155
local terms energy: -360.260355
where:
bonds (distance) C4'-P energy: -56.932
bonds (distance) P-C4' energy: -74.761
flat angles C4'-P-C4' energy: -74.758
flat angles P-C4'-P energy: -49.755
tors. eta vs tors. theta energy: -104.055
Dist. restrs. and SS energy: 3.063 (S_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: 345
Temperature: 1.150000
Total energy: -1177.116978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.116978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.509569 (E_RNA)
where:
Base-Base interactions energy: -850.862
where: short stacking energy: -333.807
Base-Backbone interact. energy: 1.132
local terms energy: -331.779704
where:
bonds (distance) C4'-P energy: -60.729
bonds (distance) P-C4' energy: -66.462
flat angles C4'-P-C4' energy: -73.511
flat angles P-C4'-P energy: -48.990
tors. eta vs tors. theta energy: -82.087
Dist. restrs. and SS energy: 4.393 (S_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: 345
Temperature: 1.200000
Total energy: -1109.015971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.015971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.774209 (E_RNA)
where:
Base-Base interactions energy: -797.490
where: short stacking energy: -303.624
Base-Backbone interact. energy: 1.563
local terms energy: -328.846374
where:
bonds (distance) C4'-P energy: -63.264
bonds (distance) P-C4' energy: -69.191
flat angles C4'-P-C4' energy: -63.330
flat angles P-C4'-P energy: -50.248
tors. eta vs tors. theta energy: -82.814
Dist. restrs. and SS energy: 15.758 (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: 1
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -1097.038445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.038445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.658939 (E_RNA)
where:
Base-Base interactions energy: -793.831
where: short stacking energy: -298.860
Base-Backbone interact. energy: -0.380
local terms energy: -314.447525
where:
bonds (distance) C4'-P energy: -57.719
bonds (distance) P-C4' energy: -61.409
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -46.509
tors. eta vs tors. theta energy: -79.261
Dist. restrs. and SS energy: 11.620 (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: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -974.735352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.735352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.111215 (E_RNA)
where:
Base-Base interactions energy: -713.049
where: short stacking energy: -278.807
Base-Backbone interact. energy: 0.124
local terms energy: -289.185724
where:
bonds (distance) C4'-P energy: -59.215
bonds (distance) P-C4' energy: -60.153
flat angles C4'-P-C4' energy: -52.172
flat angles P-C4'-P energy: -42.414
tors. eta vs tors. theta energy: -75.233
Dist. restrs. and SS energy: 27.376 (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: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -841.076819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.076819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.859970 (E_RNA)
where:
Base-Base interactions energy: -603.116
where: short stacking energy: -252.010
Base-Backbone interact. energy: 0.549
local terms energy: -265.292435
where:
bonds (distance) C4'-P energy: -71.696
bonds (distance) P-C4' energy: -44.093
flat angles C4'-P-C4' energy: -59.867
flat angles P-C4'-P energy: -35.087
tors. eta vs tors. theta energy: -54.550
Dist. restrs. and SS energy: 26.783 (S_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: -1401.894156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.894156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.967301 (E_RNA)
where:
Base-Base interactions energy: -1005.716
where: short stacking energy: -417.260
Base-Backbone interact. energy: -0.629
local terms energy: -398.621485
where:
bonds (distance) C4'-P energy: -64.945
bonds (distance) P-C4' energy: -70.089
flat angles C4'-P-C4' energy: -87.401
flat angles P-C4'-P energy: -63.445
tors. eta vs tors. theta energy: -112.741
Dist. restrs. and SS energy: 3.073 (S_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: 346
Temperature: 0.950000
Total energy: -1312.559583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.559583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.227725 (E_RNA)
where:
Base-Base interactions energy: -963.884
where: short stacking energy: -383.427
Base-Backbone interact. energy: -3.350
local terms energy: -350.993445
where:
bonds (distance) C4'-P energy: -64.973
bonds (distance) P-C4' energy: -60.954
flat angles C4'-P-C4' energy: -82.648
flat angles P-C4'-P energy: -42.813
tors. eta vs tors. theta energy: -99.605
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: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1313.035653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.035653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.657770 (E_RNA)
where:
Base-Base interactions energy: -951.872
where: short stacking energy: -375.371
Base-Backbone interact. energy: -0.898
local terms energy: -362.887961
where:
bonds (distance) C4'-P energy: -62.623
bonds (distance) P-C4' energy: -63.733
flat angles C4'-P-C4' energy: -76.229
flat angles P-C4'-P energy: -55.575
tors. eta vs tors. theta energy: -104.728
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: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1262.906841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.906841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.424067 (E_RNA)
where:
Base-Base interactions energy: -897.192
where: short stacking energy: -357.717
Base-Backbone interact. energy: -1.595
local terms energy: -367.636919
where:
bonds (distance) C4'-P energy: -62.873
bonds (distance) P-C4' energy: -68.134
flat angles C4'-P-C4' energy: -81.171
flat angles P-C4'-P energy: -46.472
tors. eta vs tors. theta energy: -108.987
Dist. restrs. and SS energy: 3.517 (S_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: 346
Temperature: 1.100000
Total energy: -1193.436653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.796495 (E_RNA)
where:
Base-Base interactions energy: -849.346
where: short stacking energy: -335.244
Base-Backbone interact. energy: -2.682
local terms energy: -347.768118
where:
bonds (distance) C4'-P energy: -72.901
bonds (distance) P-C4' energy: -65.852
flat angles C4'-P-C4' energy: -67.229
flat angles P-C4'-P energy: -52.058
tors. eta vs tors. theta energy: -89.728
Dist. restrs. and SS energy: 6.360 (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: 8
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1225.352297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.352297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.211237 (E_RNA)
where:
Base-Base interactions energy: -891.866
where: short stacking energy: -359.862
Base-Backbone interact. energy: -1.422
local terms energy: -336.922941
where:
bonds (distance) C4'-P energy: -67.054
bonds (distance) P-C4' energy: -51.356
flat angles C4'-P-C4' energy: -72.217
flat angles P-C4'-P energy: -47.616
tors. eta vs tors. theta energy: -98.681
Dist. restrs. and SS energy: 4.859 (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: 9
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -1135.911497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.911497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.762232 (E_RNA)
where:
Base-Base interactions energy: -814.353
where: short stacking energy: -332.982
Base-Backbone interact. energy: -0.951
local terms energy: -333.458540
where:
bonds (distance) C4'-P energy: -74.518
bonds (distance) P-C4' energy: -64.855
flat angles C4'-P-C4' energy: -73.158
flat angles P-C4'-P energy: -29.314
tors. eta vs tors. theta energy: -91.613
Dist. restrs. and SS energy: 12.851 (S_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: 346
Temperature: 1.250000
Total energy: -1079.770069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.770069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.986089 (E_RNA)
where:
Base-Base interactions energy: -772.852
where: short stacking energy: -311.528
Base-Backbone interact. energy: -1.389
local terms energy: -317.745295
where:
bonds (distance) C4'-P energy: -46.499
bonds (distance) P-C4' energy: -67.031
flat angles C4'-P-C4' energy: -67.323
flat angles P-C4'-P energy: -50.887
tors. eta vs tors. theta energy: -86.004
Dist. restrs. and SS energy: 12.216 (S_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: 346
Temperature: 1.300000
Total energy: -987.829156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.829156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.469938 (E_RNA)
where:
Base-Base interactions energy: -722.424
where: short stacking energy: -281.750
Base-Backbone interact. energy: 0.454
local terms energy: -278.498975
where:
bonds (distance) C4'-P energy: -53.015
bonds (distance) P-C4' energy: -64.354
flat angles C4'-P-C4' energy: -59.893
flat angles P-C4'-P energy: -33.312
tors. eta vs tors. theta energy: -67.925
Dist. restrs. and SS energy: 12.641 (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: 3
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -935.711461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.711461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.758700 (E_RNA)
where:
Base-Base interactions energy: -666.757
where: short stacking energy: -265.433
Base-Backbone interact. energy: -1.452
local terms energy: -288.550256
where:
bonds (distance) C4'-P energy: -56.979
bonds (distance) P-C4' energy: -55.690
flat angles C4'-P-C4' energy: -65.428
flat angles P-C4'-P energy: -44.818
tors. eta vs tors. theta energy: -65.636
Dist. restrs. and SS energy: 21.047 (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: 347
Temperature: 0.900000
Total energy: -1406.312485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.312485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.901089 (E_RNA)
where:
Base-Base interactions energy: -1003.083
where: short stacking energy: -414.733
Base-Backbone interact. energy: 1.664
local terms energy: -407.482520
where:
bonds (distance) C4'-P energy: -77.716
bonds (distance) P-C4' energy: -71.663
flat angles C4'-P-C4' energy: -88.503
flat angles P-C4'-P energy: -52.330
tors. eta vs tors. theta energy: -117.271
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: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1334.596896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.596896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.878647 (E_RNA)
where:
Base-Base interactions energy: -967.025
where: short stacking energy: -388.774
Base-Backbone interact. energy: -0.137
local terms energy: -370.716932
where:
bonds (distance) C4'-P energy: -65.806
bonds (distance) P-C4' energy: -73.993
flat angles C4'-P-C4' energy: -78.715
flat angles P-C4'-P energy: -49.975
tors. eta vs tors. theta energy: -102.228
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: 3, replica: 6
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1303.912557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.912557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.193447 (E_RNA)
where:
Base-Base interactions energy: -938.790
where: short stacking energy: -377.381
Base-Backbone interact. energy: 0.141
local terms energy: -369.544508
where:
bonds (distance) C4'-P energy: -64.195
bonds (distance) P-C4' energy: -68.770
flat angles C4'-P-C4' energy: -82.575
flat angles P-C4'-P energy: -58.852
tors. eta vs tors. theta energy: -95.152
Dist. restrs. and SS energy: 4.281 (S_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: 347
Temperature: 1.050000
Total energy: -1243.924156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.924156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.620025 (E_RNA)
where:
Base-Base interactions energy: -885.066
where: short stacking energy: -344.348
Base-Backbone interact. energy: -0.252
local terms energy: -363.301937
where:
bonds (distance) C4'-P energy: -56.836
bonds (distance) P-C4' energy: -62.434
flat angles C4'-P-C4' energy: -77.691
flat angles P-C4'-P energy: -62.282
tors. eta vs tors. theta energy: -104.059
Dist. restrs. and SS energy: 4.696 (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: 347
Temperature: 1.100000
Total energy: -1175.381553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.381553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.539192 (E_RNA)
where:
Base-Base interactions energy: -847.633
where: short stacking energy: -343.522
Base-Backbone interact. energy: -0.229
local terms energy: -334.677600
where:
bonds (distance) C4'-P energy: -57.382
bonds (distance) P-C4' energy: -61.275
flat angles C4'-P-C4' energy: -73.325
flat angles P-C4'-P energy: -47.642
tors. eta vs tors. theta energy: -95.053
Dist. restrs. and SS energy: 7.158 (S_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: 347
Temperature: 1.150000
Total energy: -1233.373485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.373485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.957016 (E_RNA)
where:
Base-Base interactions energy: -894.190
where: short stacking energy: -379.164
Base-Backbone interact. energy: 1.232
local terms energy: -342.999093
where:
bonds (distance) C4'-P energy: -51.549
bonds (distance) P-C4' energy: -69.664
flat angles C4'-P-C4' energy: -74.047
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -106.765
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: 7, replica: 9
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1125.086299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.086299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.864529 (E_RNA)
where:
Base-Base interactions energy: -823.019
where: short stacking energy: -327.466
Base-Backbone interact. energy: -1.721
local terms energy: -307.124420
where:
bonds (distance) C4'-P energy: -58.705
bonds (distance) P-C4' energy: -46.694
flat angles C4'-P-C4' energy: -68.377
flat angles P-C4'-P energy: -41.601
tors. eta vs tors. theta energy: -91.747
Dist. restrs. and SS energy: 6.778 (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: 1
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -1058.380967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.380967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.487468 (E_RNA)
where:
Base-Base interactions energy: -774.887
where: short stacking energy: -295.687
Base-Backbone interact. energy: 0.097
local terms energy: -287.697458
where:
bonds (distance) C4'-P energy: -63.544
bonds (distance) P-C4' energy: -56.167
flat angles C4'-P-C4' energy: -59.427
flat angles P-C4'-P energy: -34.340
tors. eta vs tors. theta energy: -74.220
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: 9, replica: 10
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -973.658149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.242699 (E_RNA)
where:
Base-Base interactions energy: -706.039
where: short stacking energy: -281.467
Base-Backbone interact. energy: -3.446
local terms energy: -283.757615
where:
bonds (distance) C4'-P energy: -64.457
bonds (distance) P-C4' energy: -49.769
flat angles C4'-P-C4' energy: -66.562
flat angles P-C4'-P energy: -29.307
tors. eta vs tors. theta energy: -73.664
Dist. restrs. and SS energy: 19.585 (S_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: -923.352268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.352268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.440724 (E_RNA)
where:
Base-Base interactions energy: -674.011
where: short stacking energy: -261.166
Base-Backbone interact. energy: 6.446
local terms energy: -279.875322
where:
bonds (distance) C4'-P energy: -50.838
bonds (distance) P-C4' energy: -52.868
flat angles C4'-P-C4' energy: -65.676
flat angles P-C4'-P energy: -45.382
tors. eta vs tors. theta energy: -65.111
Dist. restrs. and SS energy: 24.088 (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: 348
Temperature: 0.900000
Total energy: -1391.574529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.574529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.920422 (E_RNA)
where:
Base-Base interactions energy: -1000.807
where: short stacking energy: -416.146
Base-Backbone interact. energy: -0.932
local terms energy: -393.181228
where:
bonds (distance) C4'-P energy: -67.250
bonds (distance) P-C4' energy: -72.758
flat angles C4'-P-C4' energy: -79.469
flat angles P-C4'-P energy: -57.027
tors. eta vs tors. theta energy: -116.677
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: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1331.232632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.188088 (E_RNA)
where:
Base-Base interactions energy: -958.541
where: short stacking energy: -387.546
Base-Backbone interact. energy: -2.709
local terms energy: -372.937378
where:
bonds (distance) C4'-P energy: -65.054
bonds (distance) P-C4' energy: -66.452
flat angles C4'-P-C4' energy: -77.181
flat angles P-C4'-P energy: -52.802
tors. eta vs tors. theta energy: -111.447
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: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1303.271105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.271105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.707514 (E_RNA)
where:
Base-Base interactions energy: -946.037
where: short stacking energy: -390.147
Base-Backbone interact. energy: 0.265
local terms energy: -361.935963
where:
bonds (distance) C4'-P energy: -67.481
bonds (distance) P-C4' energy: -58.158
flat angles C4'-P-C4' energy: -80.278
flat angles P-C4'-P energy: -49.862
tors. eta vs tors. theta energy: -106.156
Dist. restrs. and SS energy: 4.436 (S_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: -1281.518596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.518596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.569208 (E_RNA)
where:
Base-Base interactions energy: -937.422
where: short stacking energy: -364.230
Base-Backbone interact. energy: -1.155
local terms energy: -345.991993
where:
bonds (distance) C4'-P energy: -60.057
bonds (distance) P-C4' energy: -65.999
flat angles C4'-P-C4' energy: -79.328
flat angles P-C4'-P energy: -48.651
tors. eta vs tors. theta energy: -91.957
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: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1258.893675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.893675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.495553 (E_RNA)
where:
Base-Base interactions energy: -908.999
where: short stacking energy: -379.002
Base-Backbone interact. energy: -0.778
local terms energy: -351.718875
where:
bonds (distance) C4'-P energy: -60.161
bonds (distance) P-C4' energy: -64.130
flat angles C4'-P-C4' energy: -78.296
flat angles P-C4'-P energy: -51.574
tors. eta vs tors. theta energy: -97.558
Dist. restrs. and SS energy: 2.602 (S_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: 348
Temperature: 1.150000
Total energy: -1171.074275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.074275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.864408 (E_RNA)
where:
Base-Base interactions energy: -851.539
where: short stacking energy: -329.220
Base-Backbone interact. energy: -1.128
local terms energy: -323.197213
where:
bonds (distance) C4'-P energy: -51.118
bonds (distance) P-C4' energy: -47.579
flat angles C4'-P-C4' energy: -74.616
flat angles P-C4'-P energy: -59.958
tors. eta vs tors. theta energy: -89.926
Dist. restrs. and SS energy: 4.790 (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: 1
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1103.199864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.199864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.065382 (E_RNA)
where:
Base-Base interactions energy: -780.260
where: short stacking energy: -303.039
Base-Backbone interact. energy: -2.061
local terms energy: -326.743579
where:
bonds (distance) C4'-P energy: -66.829
bonds (distance) P-C4' energy: -63.151
flat angles C4'-P-C4' energy: -67.884
flat angles P-C4'-P energy: -48.390
tors. eta vs tors. theta energy: -80.489
Dist. restrs. and SS energy: 5.866 (S_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: 348
Temperature: 1.250000
Total energy: -1099.362305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.362305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.416170 (E_RNA)
where:
Base-Base interactions energy: -805.021
where: short stacking energy: -327.543
Base-Backbone interact. energy: -1.549
local terms energy: -304.846088
where:
bonds (distance) C4'-P energy: -53.642
bonds (distance) P-C4' energy: -60.950
flat angles C4'-P-C4' energy: -54.860
flat angles P-C4'-P energy: -47.122
tors. eta vs tors. theta energy: -88.272
Dist. restrs. and SS energy: 12.054 (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: 3
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -909.232577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.006942 (E_RNA)
where:
Base-Base interactions energy: -665.069
where: short stacking energy: -260.338
Base-Backbone interact. energy: 3.885
local terms energy: -276.822511
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -47.636
flat angles C4'-P-C4' energy: -60.716
flat angles P-C4'-P energy: -36.950
tors. eta vs tors. theta energy: -75.268
Dist. restrs. and SS energy: 28.774 (S_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: 348
Temperature: 1.350000
Total energy: -961.362968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.362968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.388221 (E_RNA)
where:
Base-Base interactions energy: -677.763
where: short stacking energy: -283.109
Base-Backbone interact. energy: -3.002
local terms energy: -297.623441
where:
bonds (distance) C4'-P energy: -48.749
bonds (distance) P-C4' energy: -66.368
flat angles C4'-P-C4' energy: -72.064
flat angles P-C4'-P energy: -32.598
tors. eta vs tors. theta energy: -77.845
Dist. restrs. and SS energy: 17.025 (S_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: -1404.508332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.508332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.899735 (E_RNA)
where:
Base-Base interactions energy: -996.324
where: short stacking energy: -405.652
Base-Backbone interact. energy: -0.894
local terms energy: -409.681596
where:
bonds (distance) C4'-P energy: -66.395
bonds (distance) P-C4' energy: -74.365
flat angles C4'-P-C4' energy: -90.227
flat angles P-C4'-P energy: -63.925
tors. eta vs tors. theta energy: -114.770
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: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1333.861518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.861518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.028929 (E_RNA)
where:
Base-Base interactions energy: -960.123
where: short stacking energy: -397.650
Base-Backbone interact. energy: -1.953
local terms energy: -376.952286
where:
bonds (distance) C4'-P energy: -62.085
bonds (distance) P-C4' energy: -74.433
flat angles C4'-P-C4' energy: -80.443
flat angles P-C4'-P energy: -55.328
tors. eta vs tors. theta energy: -104.665
Dist. restrs. and SS energy: 5.167 (S_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: 349
Temperature: 1.000000
Total energy: -1310.089201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.089201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.870182 (E_RNA)
where:
Base-Base interactions energy: -937.433
where: short stacking energy: -400.381
Base-Backbone interact. energy: 0.607
local terms energy: -379.043871
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -70.330
flat angles C4'-P-C4' energy: -77.980
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -115.641
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: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1278.596114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.596114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.898689 (E_RNA)
where:
Base-Base interactions energy: -919.364
where: short stacking energy: -367.144
Base-Backbone interact. energy: -0.281
local terms energy: -363.254096
where:
bonds (distance) C4'-P energy: -61.188
bonds (distance) P-C4' energy: -72.351
flat angles C4'-P-C4' energy: -75.741
flat angles P-C4'-P energy: -52.787
tors. eta vs tors. theta energy: -101.187
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: 5, replica: 6
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1239.537588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.537588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.783940 (E_RNA)
where:
Base-Base interactions energy: -881.067
where: short stacking energy: -359.881
Base-Backbone interact. energy: 2.952
local terms energy: -365.668095
where:
bonds (distance) C4'-P energy: -68.262
bonds (distance) P-C4' energy: -78.142
flat angles C4'-P-C4' energy: -70.399
flat angles P-C4'-P energy: -44.299
tors. eta vs tors. theta energy: -104.565
Dist. restrs. and SS energy: 4.246 (S_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: 349
Temperature: 1.150000
Total energy: -1180.450816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.450816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.531882 (E_RNA)
where:
Base-Base interactions energy: -843.715
where: short stacking energy: -330.360
Base-Backbone interact. energy: 1.441
local terms energy: -342.257864
where:
bonds (distance) C4'-P energy: -72.884
bonds (distance) P-C4' energy: -59.918
flat angles C4'-P-C4' energy: -75.798
flat angles P-C4'-P energy: -39.118
tors. eta vs tors. theta energy: -94.539
Dist. restrs. and SS energy: 4.081 (S_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: 349
Temperature: 1.200000
Total energy: -1096.082542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.082542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.858890 (E_RNA)
where:
Base-Base interactions energy: -773.418
where: short stacking energy: -292.140
Base-Backbone interact. energy: -1.426
local terms energy: -329.014617
where:
bonds (distance) C4'-P energy: -74.259
bonds (distance) P-C4' energy: -60.908
flat angles C4'-P-C4' energy: -62.798
flat angles P-C4'-P energy: -52.417
tors. eta vs tors. theta energy: -78.632
Dist. restrs. and SS energy: 7.776 (S_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: 349
Temperature: 1.250000
Total energy: -1083.318493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.630446 (E_RNA)
where:
Base-Base interactions energy: -774.248
where: short stacking energy: -310.613
Base-Backbone interact. energy: -1.598
local terms energy: -325.783895
where:
bonds (distance) C4'-P energy: -67.326
bonds (distance) P-C4' energy: -65.713
flat angles C4'-P-C4' energy: -67.071
flat angles P-C4'-P energy: -37.172
tors. eta vs tors. theta energy: -88.501
Dist. restrs. and SS energy: 18.312 (S_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: 349
Temperature: 1.300000
Total energy: -939.822475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.822475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.532177 (E_RNA)
where:
Base-Base interactions energy: -695.876
where: short stacking energy: -270.006
Base-Backbone interact. energy: 3.984
local terms energy: -273.640260
where:
bonds (distance) C4'-P energy: -54.892
bonds (distance) P-C4' energy: -63.578
flat angles C4'-P-C4' energy: -51.136
flat angles P-C4'-P energy: -38.866
tors. eta vs tors. theta energy: -65.169
Dist. restrs. and SS energy: 25.710 (S_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: 349
Temperature: 1.350000
Total energy: -980.271121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.271121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.600900 (E_RNA)
where:
Base-Base interactions energy: -700.844
where: short stacking energy: -287.071
Base-Backbone interact. energy: -0.104
local terms energy: -295.653259
where:
bonds (distance) C4'-P energy: -58.041
bonds (distance) P-C4' energy: -70.922
flat angles C4'-P-C4' energy: -57.004
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -82.940
Dist. restrs. and SS energy: 16.330 (S_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: 350
Temperature: 0.900000
Total energy: -1396.354474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.354474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.509897 (E_RNA)
where:
Base-Base interactions energy: -1000.376
where: short stacking energy: -400.145
Base-Backbone interact. energy: -0.928
local terms energy: -396.206342
where:
bonds (distance) C4'-P energy: -69.512
bonds (distance) P-C4' energy: -76.615
flat angles C4'-P-C4' energy: -78.219
flat angles P-C4'-P energy: -60.208
tors. eta vs tors. theta energy: -111.652
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: 2, replica: 7
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1326.978901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.978901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.373356 (E_RNA)
where:
Base-Base interactions energy: -943.283
where: short stacking energy: -380.411
Base-Backbone interact. energy: -1.015
local terms energy: -385.075164
where:
bonds (distance) C4'-P energy: -73.875
bonds (distance) P-C4' energy: -74.803
flat angles C4'-P-C4' energy: -77.854
flat angles P-C4'-P energy: -50.827
tors. eta vs tors. theta energy: -107.716
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: 3, replica: 4
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1292.744660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.744660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.360746 (E_RNA)
where:
Base-Base interactions energy: -914.988
where: short stacking energy: -373.328
Base-Backbone interact. energy: -1.159
local terms energy: -383.213513
where:
bonds (distance) C4'-P energy: -64.818
bonds (distance) P-C4' energy: -74.005
flat angles C4'-P-C4' energy: -80.654
flat angles P-C4'-P energy: -57.435
tors. eta vs tors. theta energy: -106.302
Dist. restrs. and SS energy: 6.616 (S_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: 350
Temperature: 1.050000
Total energy: -1286.226431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.226431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.009300 (E_RNA)
where:
Base-Base interactions energy: -919.445
where: short stacking energy: -363.868
Base-Backbone interact. energy: -0.182
local terms energy: -370.383123
where:
bonds (distance) C4'-P energy: -68.193
bonds (distance) P-C4' energy: -66.085
flat angles C4'-P-C4' energy: -84.077
flat angles P-C4'-P energy: -51.554
tors. eta vs tors. theta energy: -100.475
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: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1253.270959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.270959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.413535 (E_RNA)
where:
Base-Base interactions energy: -910.044
where: short stacking energy: -346.169
Base-Backbone interact. energy: -2.501
local terms energy: -345.869116
where:
bonds (distance) C4'-P energy: -58.885
bonds (distance) P-C4' energy: -71.306
flat angles C4'-P-C4' energy: -70.143
flat angles P-C4'-P energy: -45.313
tors. eta vs tors. theta energy: -100.223
Dist. restrs. and SS energy: 5.143 (S_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: 350
Temperature: 1.150000
Total energy: -1159.119591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.119591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.667120 (E_RNA)
where:
Base-Base interactions energy: -820.767
where: short stacking energy: -340.125
Base-Backbone interact. energy: -0.265
local terms energy: -343.635429
where:
bonds (distance) C4'-P energy: -70.176
bonds (distance) P-C4' energy: -60.624
flat angles C4'-P-C4' energy: -74.899
flat angles P-C4'-P energy: -53.264
tors. eta vs tors. theta energy: -84.672
Dist. restrs. and SS energy: 5.548 (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: 1
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1077.243170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.243170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.306770 (E_RNA)
where:
Base-Base interactions energy: -783.302
where: short stacking energy: -294.698
Base-Backbone interact. energy: -1.487
local terms energy: -301.518218
where:
bonds (distance) C4'-P energy: -61.150
bonds (distance) P-C4' energy: -42.567
flat angles C4'-P-C4' energy: -77.295
flat angles P-C4'-P energy: -42.974
tors. eta vs tors. theta energy: -77.533
Dist. restrs. and SS energy: 9.064 (S_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: 350
Temperature: 1.250000
Total energy: -1072.849794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.849794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.837047 (E_RNA)
where:
Base-Base interactions energy: -778.090
where: short stacking energy: -313.641
Base-Backbone interact. energy: -0.046
local terms energy: -302.700726
where:
bonds (distance) C4'-P energy: -48.943
bonds (distance) P-C4' energy: -55.359
flat angles C4'-P-C4' energy: -64.280
flat angles P-C4'-P energy: -41.478
tors. eta vs tors. theta energy: -92.641
Dist. restrs. and SS energy: 7.987 (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: 3
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -958.305073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.305073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.969720 (E_RNA)
where:
Base-Base interactions energy: -686.038
where: short stacking energy: -267.566
Base-Backbone interact. energy: -1.929
local terms energy: -286.002620
where:
bonds (distance) C4'-P energy: -58.151
bonds (distance) P-C4' energy: -50.211
flat angles C4'-P-C4' energy: -66.444
flat angles P-C4'-P energy: -42.998
tors. eta vs tors. theta energy: -68.199
Dist. restrs. and SS energy: 15.665 (S_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: 350
Temperature: 1.350000
Total energy: -991.446703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.446703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.840326 (E_RNA)
where:
Base-Base interactions energy: -715.050
where: short stacking energy: -309.403
Base-Backbone interact. energy: 0.475
local terms energy: -296.265452
where:
bonds (distance) C4'-P energy: -49.357
bonds (distance) P-C4' energy: -56.987
flat angles C4'-P-C4' energy: -67.859
flat angles P-C4'-P energy: -41.672
tors. eta vs tors. theta energy: -80.391
Dist. restrs. and SS energy: 19.394 (S_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: 351
Temperature: 0.900000
Total energy: -1395.590982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.590982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.230892 (E_RNA)
where:
Base-Base interactions energy: -1003.293
where: short stacking energy: -406.150
Base-Backbone interact. energy: -1.732
local terms energy: -392.205728
where:
bonds (distance) C4'-P energy: -65.855
bonds (distance) P-C4' energy: -75.049
flat angles C4'-P-C4' energy: -88.469
flat angles P-C4'-P energy: -49.804
tors. eta vs tors. theta energy: -113.027
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: 2, replica: 7
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1342.853154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.853154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.707243 (E_RNA)
where:
Base-Base interactions energy: -958.244
where: short stacking energy: -379.008
Base-Backbone interact. energy: -0.457
local terms energy: -387.006687
where:
bonds (distance) C4'-P energy: -65.599
bonds (distance) P-C4' energy: -70.066
flat angles C4'-P-C4' energy: -83.200
flat angles P-C4'-P energy: -58.414
tors. eta vs tors. theta energy: -109.728
Dist. restrs. and SS energy: 2.854 (S_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: 351
Temperature: 1.000000
Total energy: -1288.072867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.072867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.983408 (E_RNA)
where:
Base-Base interactions energy: -922.652
where: short stacking energy: -371.109
Base-Backbone interact. energy: -2.517
local terms energy: -367.814674
where:
bonds (distance) C4'-P energy: -61.818
bonds (distance) P-C4' energy: -73.076
flat angles C4'-P-C4' energy: -80.147
flat angles P-C4'-P energy: -51.066
tors. eta vs tors. theta energy: -101.707
Dist. restrs. and SS energy: 4.911 (S_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: 351
Temperature: 1.050000
Total energy: -1276.360172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.360172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.321745 (E_RNA)
where:
Base-Base interactions energy: -925.658
where: short stacking energy: -354.468
Base-Backbone interact. energy: 0.211
local terms energy: -354.874813
where:
bonds (distance) C4'-P energy: -68.557
bonds (distance) P-C4' energy: -64.517
flat angles C4'-P-C4' energy: -71.138
flat angles P-C4'-P energy: -53.496
tors. eta vs tors. theta energy: -97.167
Dist. restrs. and SS energy: 3.962 (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: 8
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1292.246384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.246384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.388589 (E_RNA)
where:
Base-Base interactions energy: -938.767
where: short stacking energy: -391.577
Base-Backbone interact. energy: 0.298
local terms energy: -358.918900
where:
bonds (distance) C4'-P energy: -56.230
bonds (distance) P-C4' energy: -71.570
flat angles C4'-P-C4' energy: -73.258
flat angles P-C4'-P energy: -54.238
tors. eta vs tors. theta energy: -103.622
Dist. restrs. and SS energy: 5.142 (S_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: 351
Temperature: 1.150000
Total energy: -1164.233864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.233864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.070130 (E_RNA)
where:
Base-Base interactions energy: -819.759
where: short stacking energy: -327.211
Base-Backbone interact. energy: 11.370
local terms energy: -358.681782
where:
bonds (distance) C4'-P energy: -75.006
bonds (distance) P-C4' energy: -75.342
flat angles C4'-P-C4' energy: -79.920
flat angles P-C4'-P energy: -39.670
tors. eta vs tors. theta energy: -88.745
Dist. restrs. and SS energy: 2.836 (S_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: 351
Temperature: 1.200000
Total energy: -1117.934498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.934498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.741706 (E_RNA)
where:
Base-Base interactions energy: -798.712
where: short stacking energy: -297.928
Base-Backbone interact. energy: -1.654
local terms energy: -323.374947
where:
bonds (distance) C4'-P energy: -65.329
bonds (distance) P-C4' energy: -59.473
flat angles C4'-P-C4' energy: -75.766
flat angles P-C4'-P energy: -42.931
tors. eta vs tors. theta energy: -79.877
Dist. restrs. and SS energy: 5.807 (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: 9
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -1092.434806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.434806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.696679 (E_RNA)
where:
Base-Base interactions energy: -784.168
where: short stacking energy: -326.240
Base-Backbone interact. energy: 0.047
local terms energy: -315.575853
where:
bonds (distance) C4'-P energy: -52.934
bonds (distance) P-C4' energy: -58.049
flat angles C4'-P-C4' energy: -80.835
flat angles P-C4'-P energy: -36.048
tors. eta vs tors. theta energy: -87.710
Dist. restrs. and SS energy: 7.262 (S_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: 351
Temperature: 1.300000
Total energy: -997.125852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.125852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.584955 (E_RNA)
where:
Base-Base interactions energy: -737.834
where: short stacking energy: -274.754
Base-Backbone interact. energy: -2.009
local terms energy: -270.741331
where:
bonds (distance) C4'-P energy: -54.563
bonds (distance) P-C4' energy: -45.574
flat angles C4'-P-C4' energy: -59.720
flat angles P-C4'-P energy: -45.208
tors. eta vs tors. theta energy: -65.676
Dist. restrs. and SS energy: 13.459 (S_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: 351
Temperature: 1.350000
Total energy: -956.341203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.341203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.771789 (E_RNA)
where:
Base-Base interactions energy: -699.286
where: short stacking energy: -278.941
Base-Backbone interact. energy: -0.752
local terms energy: -270.734469
where:
bonds (distance) C4'-P energy: -55.534
bonds (distance) P-C4' energy: -53.602
flat angles C4'-P-C4' energy: -63.573
flat angles P-C4'-P energy: -30.996
tors. eta vs tors. theta energy: -67.029
Dist. restrs. and SS energy: 14.431 (S_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: 352
Temperature: 0.900000
Total energy: -1391.048947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.048947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.696952 (E_RNA)
where:
Base-Base interactions energy: -983.553
where: short stacking energy: -394.078
Base-Backbone interact. energy: -0.703
local terms energy: -408.441420
where:
bonds (distance) C4'-P energy: -77.304
bonds (distance) P-C4' energy: -76.334
flat angles C4'-P-C4' energy: -78.121
flat angles P-C4'-P energy: -60.455
tors. eta vs tors. theta energy: -116.227
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: 7
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1324.853515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.853515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.691723 (E_RNA)
where:
Base-Base interactions energy: -954.162
where: short stacking energy: -370.659
Base-Backbone interact. energy: -0.756
local terms energy: -373.773712
where:
bonds (distance) C4'-P energy: -74.100
bonds (distance) P-C4' energy: -66.270
flat angles C4'-P-C4' energy: -79.977
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -104.289
Dist. restrs. and SS energy: 3.838 (S_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: 352
Temperature: 1.000000
Total energy: -1298.433089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.433089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.658911 (E_RNA)
where:
Base-Base interactions energy: -920.620
where: short stacking energy: -369.081
Base-Backbone interact. energy: -1.772
local terms energy: -378.266837
where:
bonds (distance) C4'-P energy: -68.840
bonds (distance) P-C4' energy: -71.321
flat angles C4'-P-C4' energy: -76.076
flat angles P-C4'-P energy: -58.357
tors. eta vs tors. theta energy: -103.673
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: 4, replica: 6
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1247.303906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.303906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.517526 (E_RNA)
where:
Base-Base interactions energy: -899.151
where: short stacking energy: -343.601
Base-Backbone interact. energy: -1.227
local terms energy: -351.139977
where:
bonds (distance) C4'-P energy: -55.653
bonds (distance) P-C4' energy: -71.803
flat angles C4'-P-C4' energy: -76.679
flat angles P-C4'-P energy: -45.709
tors. eta vs tors. theta energy: -101.296
Dist. restrs. and SS energy: 4.214 (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: 8
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1287.489727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.489727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.061681 (E_RNA)
where:
Base-Base interactions energy: -924.482
where: short stacking energy: -389.837
Base-Backbone interact. energy: -1.977
local terms energy: -363.603098
where:
bonds (distance) C4'-P energy: -66.887
bonds (distance) P-C4' energy: -66.817
flat angles C4'-P-C4' energy: -74.009
flat angles P-C4'-P energy: -49.593
tors. eta vs tors. theta energy: -106.296
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: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1154.142846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.142846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.811443 (E_RNA)
where:
Base-Base interactions energy: -834.807
where: short stacking energy: -335.575
Base-Backbone interact. energy: -2.969
local terms energy: -319.035582
where:
bonds (distance) C4'-P energy: -51.149
bonds (distance) P-C4' energy: -64.289
flat angles C4'-P-C4' energy: -85.736
flat angles P-C4'-P energy: -32.376
tors. eta vs tors. theta energy: -85.486
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: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1118.172228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.172228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.230190 (E_RNA)
where:
Base-Base interactions energy: -796.279
where: short stacking energy: -304.724
Base-Backbone interact. energy: -0.373
local terms energy: -325.578423
where:
bonds (distance) C4'-P energy: -70.408
bonds (distance) P-C4' energy: -68.066
flat angles C4'-P-C4' energy: -66.191
flat angles P-C4'-P energy: -37.219
tors. eta vs tors. theta energy: -83.693
Dist. restrs. and SS energy: 4.058 (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: 9
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1078.753268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.753268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.625118 (E_RNA)
where:
Base-Base interactions energy: -760.061
where: short stacking energy: -286.102
Base-Backbone interact. energy: -2.167
local terms energy: -329.397459
where:
bonds (distance) C4'-P energy: -59.617
bonds (distance) P-C4' energy: -68.570
flat angles C4'-P-C4' energy: -77.687
flat angles P-C4'-P energy: -37.483
tors. eta vs tors. theta energy: -86.041
Dist. restrs. and SS energy: 12.872 (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: 10
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -967.883393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.886917 (E_RNA)
where:
Base-Base interactions energy: -698.710
where: short stacking energy: -280.808
Base-Backbone interact. energy: 0.236
local terms energy: -289.412429
where:
bonds (distance) C4'-P energy: -53.415
bonds (distance) P-C4' energy: -64.315
flat angles C4'-P-C4' energy: -62.264
flat angles P-C4'-P energy: -33.800
tors. eta vs tors. theta energy: -75.618
Dist. restrs. and SS energy: 20.004 (S_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: -921.326841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.326841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.738362 (E_RNA)
where:
Base-Base interactions energy: -662.233
where: short stacking energy: -251.707
Base-Backbone interact. energy: 1.626
local terms energy: -275.130851
where:
bonds (distance) C4'-P energy: -61.523
bonds (distance) P-C4' energy: -62.784
flat angles C4'-P-C4' energy: -56.531
flat angles P-C4'-P energy: -29.994
tors. eta vs tors. theta energy: -64.299
Dist. restrs. and SS energy: 14.412 (S_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: 353
Temperature: 0.900000
Total energy: -1390.564140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.564140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.390988 (E_RNA)
where:
Base-Base interactions energy: -1005.577
where: short stacking energy: -414.512
Base-Backbone interact. energy: 0.903
local terms energy: -387.717765
where:
bonds (distance) C4'-P energy: -62.731
bonds (distance) P-C4' energy: -68.969
flat angles C4'-P-C4' energy: -81.002
flat angles P-C4'-P energy: -56.072
tors. eta vs tors. theta energy: -118.943
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: 2, replica: 7
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1325.106870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.106870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.105718 (E_RNA)
where:
Base-Base interactions energy: -963.695
where: short stacking energy: -373.649
Base-Backbone interact. energy: 2.354
local terms energy: -367.764845
where:
bonds (distance) C4'-P energy: -61.111
bonds (distance) P-C4' energy: -76.261
flat angles C4'-P-C4' energy: -81.266
flat angles P-C4'-P energy: -46.962
tors. eta vs tors. theta energy: -102.165
Dist. restrs. and SS energy: 3.999 (S_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: 353
Temperature: 1.000000
Total energy: -1322.116020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.116020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.274774 (E_RNA)
where:
Base-Base interactions energy: -929.774
where: short stacking energy: -369.514
Base-Backbone interact. energy: -1.195
local terms energy: -395.306213
where:
bonds (distance) C4'-P energy: -63.662
bonds (distance) P-C4' energy: -76.448
flat angles C4'-P-C4' energy: -83.360
flat angles P-C4'-P energy: -59.385
tors. eta vs tors. theta energy: -112.452
Dist. restrs. and SS energy: 4.159 (S_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: 353
Temperature: 1.050000
Total energy: -1317.396710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.396710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.849025 (E_RNA)
where:
Base-Base interactions energy: -934.801
where: short stacking energy: -383.551
Base-Backbone interact. energy: -1.888
local terms energy: -384.159603
where:
bonds (distance) C4'-P energy: -72.635
bonds (distance) P-C4' energy: -73.164
flat angles C4'-P-C4' energy: -72.534
flat angles P-C4'-P energy: -55.545
tors. eta vs tors. theta energy: -110.281
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: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1252.784464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.784464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.532010 (E_RNA)
where:
Base-Base interactions energy: -910.525
where: short stacking energy: -363.726
Base-Backbone interact. energy: 0.428
local terms energy: -345.434490
where:
bonds (distance) C4'-P energy: -51.769
bonds (distance) P-C4' energy: -58.307
flat angles C4'-P-C4' energy: -81.041
flat angles P-C4'-P energy: -52.102
tors. eta vs tors. theta energy: -102.215
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: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1164.584104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.584104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.269330 (E_RNA)
where:
Base-Base interactions energy: -825.466
where: short stacking energy: -326.587
Base-Backbone interact. energy: -1.827
local terms energy: -341.976274
where:
bonds (distance) C4'-P energy: -70.602
bonds (distance) P-C4' energy: -63.985
flat angles C4'-P-C4' energy: -71.813
flat angles P-C4'-P energy: -45.681
tors. eta vs tors. theta energy: -89.895
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: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -1124.003367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.003367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.599618 (E_RNA)
where:
Base-Base interactions energy: -821.290
where: short stacking energy: -326.519
Base-Backbone interact. energy: -1.740
local terms energy: -307.569650
where:
bonds (distance) C4'-P energy: -52.971
bonds (distance) P-C4' energy: -64.413
flat angles C4'-P-C4' energy: -62.904
flat angles P-C4'-P energy: -36.918
tors. eta vs tors. theta energy: -90.363
Dist. restrs. and SS energy: 6.596 (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: 9
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -1077.995521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.995521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.545527 (E_RNA)
where:
Base-Base interactions energy: -782.833
where: short stacking energy: -314.452
Base-Backbone interact. energy: -0.284
local terms energy: -305.428806
where:
bonds (distance) C4'-P energy: -54.418
bonds (distance) P-C4' energy: -64.209
flat angles C4'-P-C4' energy: -74.247
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -85.284
Dist. restrs. and SS energy: 10.550 (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: 10
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -980.080463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.080463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.981927 (E_RNA)
where:
Base-Base interactions energy: -699.312
where: short stacking energy: -284.301
Base-Backbone interact. energy: -1.927
local terms energy: -296.742996
where:
bonds (distance) C4'-P energy: -53.192
bonds (distance) P-C4' energy: -54.387
flat angles C4'-P-C4' energy: -70.342
flat angles P-C4'-P energy: -44.316
tors. eta vs tors. theta energy: -74.506
Dist. restrs. and SS energy: 17.901 (S_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: -923.429912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.429912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.612671 (E_RNA)
where:
Base-Base interactions energy: -670.429
where: short stacking energy: -230.793
Base-Backbone interact. energy: 1.183
local terms energy: -271.366696
where:
bonds (distance) C4'-P energy: -47.604
bonds (distance) P-C4' energy: -77.444
flat angles C4'-P-C4' energy: -56.360
flat angles P-C4'-P energy: -38.908
tors. eta vs tors. theta energy: -51.051
Dist. restrs. and SS energy: 17.183 (S_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: 354
Temperature: 0.900000
Total energy: -1390.611067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.611067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.415185 (E_RNA)
where:
Base-Base interactions energy: -1003.531
where: short stacking energy: -388.336
Base-Backbone interact. energy: -1.450
local terms energy: -387.433694
where:
bonds (distance) C4'-P energy: -66.083
bonds (distance) P-C4' energy: -78.047
flat angles C4'-P-C4' energy: -76.342
flat angles P-C4'-P energy: -57.654
tors. eta vs tors. theta energy: -109.308
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: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1337.099639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.099639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.348609 (E_RNA)
where:
Base-Base interactions energy: -960.162
where: short stacking energy: -375.438
Base-Backbone interact. energy: -2.685
local terms energy: -376.502167
where:
bonds (distance) C4'-P energy: -73.907
bonds (distance) P-C4' energy: -69.745
flat angles C4'-P-C4' energy: -77.589
flat angles P-C4'-P energy: -55.585
tors. eta vs tors. theta energy: -99.676
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: 3, replica: 8
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1315.143953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.143953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.840142 (E_RNA)
where:
Base-Base interactions energy: -941.490
where: short stacking energy: -401.883
Base-Backbone interact. energy: 1.414
local terms energy: -377.764466
where:
bonds (distance) C4'-P energy: -68.703
bonds (distance) P-C4' energy: -59.040
flat angles C4'-P-C4' energy: -83.616
flat angles P-C4'-P energy: -55.492
tors. eta vs tors. theta energy: -110.914
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: 4, replica: 4
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1298.357209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.357209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.006975 (E_RNA)
where:
Base-Base interactions energy: -928.692
where: short stacking energy: -367.545
Base-Backbone interact. energy: -1.710
local terms energy: -372.604549
where:
bonds (distance) C4'-P energy: -77.018
bonds (distance) P-C4' energy: -64.437
flat angles C4'-P-C4' energy: -74.468
flat angles P-C4'-P energy: -51.999
tors. eta vs tors. theta energy: -104.683
Dist. restrs. and SS energy: 4.650 (S_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: 354
Temperature: 1.100000
Total energy: -1228.358253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.358253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.457980 (E_RNA)
where:
Base-Base interactions energy: -881.491
where: short stacking energy: -344.453
Base-Backbone interact. energy: -0.702
local terms energy: -352.264822
where:
bonds (distance) C4'-P energy: -62.644
bonds (distance) P-C4' energy: -63.589
flat angles C4'-P-C4' energy: -83.367
flat angles P-C4'-P energy: -51.751
tors. eta vs tors. theta energy: -90.915
Dist. restrs. and SS energy: 6.100 (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: 2
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1148.972195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.972195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.123704 (E_RNA)
where:
Base-Base interactions energy: -827.081
where: short stacking energy: -331.761
Base-Backbone interact. energy: -1.216
local terms energy: -327.826525
where:
bonds (distance) C4'-P energy: -62.888
bonds (distance) P-C4' energy: -70.843
flat angles C4'-P-C4' energy: -69.453
flat angles P-C4'-P energy: -37.359
tors. eta vs tors. theta energy: -87.284
Dist. restrs. and SS energy: 7.152 (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: 354
Temperature: 1.200000
Total energy: -1135.302317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.302317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.319533 (E_RNA)
where:
Base-Base interactions energy: -831.630
where: short stacking energy: -320.031
Base-Backbone interact. energy: -2.620
local terms energy: -306.070004
where:
bonds (distance) C4'-P energy: -54.880
bonds (distance) P-C4' energy: -70.788
flat angles C4'-P-C4' energy: -69.503
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -89.153
Dist. restrs. and SS energy: 5.017 (S_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: 354
Temperature: 1.250000
Total energy: -1088.338497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.338497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.517321 (E_RNA)
where:
Base-Base interactions energy: -789.798
where: short stacking energy: -306.826
Base-Backbone interact. energy: -0.694
local terms energy: -307.025665
where:
bonds (distance) C4'-P energy: -50.933
bonds (distance) P-C4' energy: -64.369
flat angles C4'-P-C4' energy: -68.509
flat angles P-C4'-P energy: -37.673
tors. eta vs tors. theta energy: -85.542
Dist. restrs. and SS energy: 9.179 (S_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: 354
Temperature: 1.300000
Total energy: -1031.048463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.048463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.026830 (E_RNA)
where:
Base-Base interactions energy: -759.082
where: short stacking energy: -296.029
Base-Backbone interact. energy: 4.730
local terms energy: -285.675157
where:
bonds (distance) C4'-P energy: -53.070
bonds (distance) P-C4' energy: -60.295
flat angles C4'-P-C4' energy: -60.140
flat angles P-C4'-P energy: -31.150
tors. eta vs tors. theta energy: -81.021
Dist. restrs. and SS energy: 8.978 (S_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: 354
Temperature: 1.350000
Total energy: -938.131834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.131834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.005878 (E_RNA)
where:
Base-Base interactions energy: -676.901
where: short stacking energy: -249.734
Base-Backbone interact. energy: 3.410
local terms energy: -273.514489
where:
bonds (distance) C4'-P energy: -65.218
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -50.386
flat angles P-C4'-P energy: -35.277
tors. eta vs tors. theta energy: -65.104
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: 1, replica: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1393.932810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.932810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.675036 (E_RNA)
where:
Base-Base interactions energy: -1000.292
where: short stacking energy: -419.632
Base-Backbone interact. energy: -0.222
local terms energy: -395.161183
where:
bonds (distance) C4'-P energy: -65.449
bonds (distance) P-C4' energy: -81.463
flat angles C4'-P-C4' energy: -83.264
flat angles P-C4'-P energy: -57.417
tors. eta vs tors. theta energy: -107.567
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: 8
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1350.074023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.074023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.214157 (E_RNA)
where:
Base-Base interactions energy: -953.905
where: short stacking energy: -414.358
Base-Backbone interact. energy: -1.810
local terms energy: -397.499603
where:
bonds (distance) C4'-P energy: -70.677
bonds (distance) P-C4' energy: -70.843
flat angles C4'-P-C4' energy: -83.872
flat angles P-C4'-P energy: -51.549
tors. eta vs tors. theta energy: -120.559
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: 3, replica: 7
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1312.899336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.899336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.239656 (E_RNA)
where:
Base-Base interactions energy: -936.945
where: short stacking energy: -358.119
Base-Backbone interact. energy: 1.145
local terms energy: -378.439361
where:
bonds (distance) C4'-P energy: -69.816
bonds (distance) P-C4' energy: -65.396
flat angles C4'-P-C4' energy: -84.126
flat angles P-C4'-P energy: -60.845
tors. eta vs tors. theta energy: -98.256
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: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1300.618910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.618910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.054193 (E_RNA)
where:
Base-Base interactions energy: -922.750
where: short stacking energy: -376.175
Base-Backbone interact. energy: -1.873
local terms energy: -381.431707
where:
bonds (distance) C4'-P energy: -68.767
bonds (distance) P-C4' energy: -61.849
flat angles C4'-P-C4' energy: -80.384
flat angles P-C4'-P energy: -54.353
tors. eta vs tors. theta energy: -116.079
Dist. restrs. and SS energy: 5.435 (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: 6
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1234.587968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.587968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.234741 (E_RNA)
where:
Base-Base interactions energy: -891.651
where: short stacking energy: -352.431
Base-Backbone interact. energy: 0.340
local terms energy: -348.924639
where:
bonds (distance) C4'-P energy: -72.958
bonds (distance) P-C4' energy: -63.786
flat angles C4'-P-C4' energy: -76.536
flat angles P-C4'-P energy: -43.407
tors. eta vs tors. theta energy: -92.237
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: 6, replica: 2
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1148.623574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.623574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.407913 (E_RNA)
where:
Base-Base interactions energy: -822.594
where: short stacking energy: -319.243
Base-Backbone interact. energy: -1.828
local terms energy: -328.985895
where:
bonds (distance) C4'-P energy: -71.265
bonds (distance) P-C4' energy: -60.975
flat angles C4'-P-C4' energy: -73.094
flat angles P-C4'-P energy: -43.092
tors. eta vs tors. theta energy: -80.559
Dist. restrs. and SS energy: 4.784 (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: 1
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1149.391101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.391101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.791158 (E_RNA)
where:
Base-Base interactions energy: -836.568
where: short stacking energy: -315.976
Base-Backbone interact. energy: 1.697
local terms energy: -317.919977
where:
bonds (distance) C4'-P energy: -53.887
bonds (distance) P-C4' energy: -63.001
flat angles C4'-P-C4' energy: -72.996
flat angles P-C4'-P energy: -37.660
tors. eta vs tors. theta energy: -90.375
Dist. restrs. and SS energy: 3.400 (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: 9
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -1090.599683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.599683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.908929 (E_RNA)
where:
Base-Base interactions energy: -782.766
where: short stacking energy: -298.381
Base-Backbone interact. energy: -1.431
local terms energy: -317.711942
where:
bonds (distance) C4'-P energy: -58.282
bonds (distance) P-C4' energy: -48.325
flat angles C4'-P-C4' energy: -71.459
flat angles P-C4'-P energy: -46.472
tors. eta vs tors. theta energy: -93.175
Dist. restrs. and SS energy: 11.309 (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: 10
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -1056.327866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.327866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.381099 (E_RNA)
where:
Base-Base interactions energy: -757.203
where: short stacking energy: -302.368
Base-Backbone interact. energy: 1.107
local terms energy: -310.285650
where:
bonds (distance) C4'-P energy: -57.484
bonds (distance) P-C4' energy: -65.603
flat angles C4'-P-C4' energy: -67.052
flat angles P-C4'-P energy: -39.041
tors. eta vs tors. theta energy: -81.106
Dist. restrs. and SS energy: 10.053 (S_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: 355
Temperature: 1.350000
Total energy: -945.548704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.548704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.006934 (E_RNA)
where:
Base-Base interactions energy: -688.781
where: short stacking energy: -260.234
Base-Backbone interact. energy: 0.369
local terms energy: -268.595040
where:
bonds (distance) C4'-P energy: -61.184
bonds (distance) P-C4' energy: -55.464
flat angles C4'-P-C4' energy: -47.698
flat angles P-C4'-P energy: -34.660
tors. eta vs tors. theta energy: -69.589
Dist. restrs. and SS energy: 11.458 (S_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: -1393.046018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.046018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.132322 (E_RNA)
where:
Base-Base interactions energy: -1001.574
where: short stacking energy: -410.547
Base-Backbone interact. energy: -2.414
local terms energy: -392.143618
where:
bonds (distance) C4'-P energy: -65.339
bonds (distance) P-C4' energy: -64.228
flat angles C4'-P-C4' energy: -87.043
flat angles P-C4'-P energy: -63.915
tors. eta vs tors. theta energy: -111.618
Dist. restrs. and SS energy: 3.086 (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: 8
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1343.309428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.309428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.360734 (E_RNA)
where:
Base-Base interactions energy: -957.700
where: short stacking energy: -397.888
Base-Backbone interact. energy: -0.691
local terms energy: -386.969514
where:
bonds (distance) C4'-P energy: -77.087
bonds (distance) P-C4' energy: -71.479
flat angles C4'-P-C4' energy: -74.006
flat angles P-C4'-P energy: -53.149
tors. eta vs tors. theta energy: -111.248
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: 7
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1312.645883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.645883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.154734 (E_RNA)
where:
Base-Base interactions energy: -952.143
where: short stacking energy: -381.681
Base-Backbone interact. energy: 1.763
local terms energy: -364.774753
where:
bonds (distance) C4'-P energy: -59.270
bonds (distance) P-C4' energy: -60.907
flat angles C4'-P-C4' energy: -80.767
flat angles P-C4'-P energy: -53.288
tors. eta vs tors. theta energy: -110.543
Dist. restrs. and SS energy: 2.509 (S_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: 356
Temperature: 1.050000
Total energy: -1271.436112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.040061 (E_RNA)
where:
Base-Base interactions energy: -926.222
where: short stacking energy: -373.820
Base-Backbone interact. energy: 0.010
local terms energy: -350.827854
where:
bonds (distance) C4'-P energy: -59.554
bonds (distance) P-C4' energy: -63.778
flat angles C4'-P-C4' energy: -76.406
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -103.935
Dist. restrs. and SS energy: 5.604 (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: 6
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1269.675013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.675013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.579297 (E_RNA)
where:
Base-Base interactions energy: -916.983
where: short stacking energy: -356.603
Base-Backbone interact. energy: -1.197
local terms energy: -356.399690
where:
bonds (distance) C4'-P energy: -57.402
bonds (distance) P-C4' energy: -65.543
flat angles C4'-P-C4' energy: -86.399
flat angles P-C4'-P energy: -51.048
tors. eta vs tors. theta energy: -96.008
Dist. restrs. and SS energy: 4.904 (S_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: 356
Temperature: 1.150000
Total energy: -1160.155701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.155701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.104552 (E_RNA)
where:
Base-Base interactions energy: -832.551
where: short stacking energy: -333.832
Base-Backbone interact. energy: 1.925
local terms energy: -332.478039
where:
bonds (distance) C4'-P energy: -62.431
bonds (distance) P-C4' energy: -64.700
flat angles C4'-P-C4' energy: -73.003
flat angles P-C4'-P energy: -43.151
tors. eta vs tors. theta energy: -89.193
Dist. restrs. and SS energy: 2.949 (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: 1
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -1141.030796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.030796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.524021 (E_RNA)
where:
Base-Base interactions energy: -803.637
where: short stacking energy: -326.613
Base-Backbone interact. energy: -1.952
local terms energy: -338.935156
where:
bonds (distance) C4'-P energy: -73.974
bonds (distance) P-C4' energy: -66.275
flat angles C4'-P-C4' energy: -70.493
flat angles P-C4'-P energy: -38.829
tors. eta vs tors. theta energy: -89.364
Dist. restrs. and SS energy: 3.493 (S_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: 356
Temperature: 1.250000
Total energy: -1030.629122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.293765 (E_RNA)
where:
Base-Base interactions energy: -746.517
where: short stacking energy: -304.958
Base-Backbone interact. energy: -1.148
local terms energy: -301.629538
where:
bonds (distance) C4'-P energy: -60.809
bonds (distance) P-C4' energy: -49.194
flat angles C4'-P-C4' energy: -60.338
flat angles P-C4'-P energy: -48.846
tors. eta vs tors. theta energy: -82.442
Dist. restrs. and SS energy: 18.665 (S_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: 356
Temperature: 1.300000
Total energy: -1105.040811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.040811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.852975 (E_RNA)
where:
Base-Base interactions energy: -781.938
where: short stacking energy: -301.444
Base-Backbone interact. energy: -2.973
local terms energy: -325.941882
where:
bonds (distance) C4'-P energy: -52.941
bonds (distance) P-C4' energy: -67.119
flat angles C4'-P-C4' energy: -70.184
flat angles P-C4'-P energy: -46.930
tors. eta vs tors. theta energy: -88.768
Dist. restrs. and SS energy: 5.812 (S_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: -895.846205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.846205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.163842 (E_RNA)
where:
Base-Base interactions energy: -635.332
where: short stacking energy: -251.179
Base-Backbone interact. energy: 7.806
local terms energy: -293.637250
where:
bonds (distance) C4'-P energy: -59.103
bonds (distance) P-C4' energy: -61.582
flat angles C4'-P-C4' energy: -71.160
flat angles P-C4'-P energy: -47.398
tors. eta vs tors. theta energy: -54.394
Dist. restrs. and SS energy: 25.318 (S_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: -1389.308823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.308823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.733341 (E_RNA)
where:
Base-Base interactions energy: -992.120
where: short stacking energy: -401.348
Base-Backbone interact. energy: 0.505
local terms energy: -401.118294
where:
bonds (distance) C4'-P energy: -72.657
bonds (distance) P-C4' energy: -74.356
flat angles C4'-P-C4' energy: -83.987
flat angles P-C4'-P energy: -58.021
tors. eta vs tors. theta energy: -112.098
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: 2, replica: 7
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1321.241365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.241365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.489738 (E_RNA)
where:
Base-Base interactions energy: -945.356
where: short stacking energy: -375.238
Base-Backbone interact. energy: 0.331
local terms energy: -377.464999
where:
bonds (distance) C4'-P energy: -69.322
bonds (distance) P-C4' energy: -72.413
flat angles C4'-P-C4' energy: -75.950
flat angles P-C4'-P energy: -55.644
tors. eta vs tors. theta energy: -104.137
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: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1325.473901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.473901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.503173 (E_RNA)
where:
Base-Base interactions energy: -938.898
where: short stacking energy: -388.836
Base-Backbone interact. energy: -0.387
local terms energy: -389.217189
where:
bonds (distance) C4'-P energy: -65.527
bonds (distance) P-C4' energy: -73.651
flat angles C4'-P-C4' energy: -81.057
flat angles P-C4'-P energy: -56.502
tors. eta vs tors. theta energy: -112.480
Dist. restrs. and SS energy: 3.029 (S_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: 357
Temperature: 1.050000
Total energy: -1283.170693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.170693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.470641 (E_RNA)
where:
Base-Base interactions energy: -919.893
where: short stacking energy: -378.706
Base-Backbone interact. energy: -0.748
local terms energy: -365.829337
where:
bonds (distance) C4'-P energy: -63.392
bonds (distance) P-C4' energy: -61.795
flat angles C4'-P-C4' energy: -70.246
flat angles P-C4'-P energy: -55.227
tors. eta vs tors. theta energy: -115.169
Dist. restrs. and SS energy: 3.300 (S_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: 357
Temperature: 1.100000
Total energy: -1247.680997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.680997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.328827 (E_RNA)
where:
Base-Base interactions energy: -895.828
where: short stacking energy: -361.566
Base-Backbone interact. energy: -1.897
local terms energy: -354.603760
where:
bonds (distance) C4'-P energy: -57.816
bonds (distance) P-C4' energy: -69.210
flat angles C4'-P-C4' energy: -76.228
flat angles P-C4'-P energy: -49.869
tors. eta vs tors. theta energy: -101.481
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: 1
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1173.449604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.449604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.894421 (E_RNA)
where:
Base-Base interactions energy: -840.447
where: short stacking energy: -336.428
Base-Backbone interact. energy: 1.495
local terms energy: -339.941861
where:
bonds (distance) C4'-P energy: -64.211
bonds (distance) P-C4' energy: -61.391
flat angles C4'-P-C4' energy: -71.470
flat angles P-C4'-P energy: -51.579
tors. eta vs tors. theta energy: -91.291
Dist. restrs. and SS energy: 5.445 (S_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: 357
Temperature: 1.200000
Total energy: -1083.418852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.418852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.724170 (E_RNA)
where:
Base-Base interactions energy: -775.704
where: short stacking energy: -309.038
Base-Backbone interact. energy: -1.378
local terms energy: -314.642116
where:
bonds (distance) C4'-P energy: -66.927
bonds (distance) P-C4' energy: -64.403
flat angles C4'-P-C4' energy: -66.212
flat angles P-C4'-P energy: -43.249
tors. eta vs tors. theta energy: -73.851
Dist. restrs. and SS energy: 8.305 (S_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: 357
Temperature: 1.250000
Total energy: -1126.777869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.777869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.623829 (E_RNA)
where:
Base-Base interactions energy: -804.522
where: short stacking energy: -333.328
Base-Backbone interact. energy: 0.334
local terms energy: -329.435435
where:
bonds (distance) C4'-P energy: -63.244
bonds (distance) P-C4' energy: -48.613
flat angles C4'-P-C4' energy: -74.266
flat angles P-C4'-P energy: -55.726
tors. eta vs tors. theta energy: -87.587
Dist. restrs. and SS energy: 6.846 (S_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: 357
Temperature: 1.300000
Total energy: -1036.797858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.797858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.453782 (E_RNA)
where:
Base-Base interactions energy: -749.033
where: short stacking energy: -283.720
Base-Backbone interact. energy: -1.839
local terms energy: -293.581795
where:
bonds (distance) C4'-P energy: -49.222
bonds (distance) P-C4' energy: -65.820
flat angles C4'-P-C4' energy: -67.242
flat angles P-C4'-P energy: -35.866
tors. eta vs tors. theta energy: -75.432
Dist. restrs. and SS energy: 7.656 (S_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: -878.898034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.898034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.619041 (E_RNA)
where:
Base-Base interactions energy: -628.389
where: short stacking energy: -256.544
Base-Backbone interact. energy: -1.134
local terms energy: -276.095778
where:
bonds (distance) C4'-P energy: -44.465
bonds (distance) P-C4' energy: -77.910
flat angles C4'-P-C4' energy: -50.823
flat angles P-C4'-P energy: -38.130
tors. eta vs tors. theta energy: -64.767
Dist. restrs. and SS energy: 26.721 (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: 358
Temperature: 0.900000
Total energy: -1412.565765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.565765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.616161 (E_RNA)
where:
Base-Base interactions energy: -996.276
where: short stacking energy: -412.153
Base-Backbone interact. energy: -2.160
local terms energy: -415.180256
where:
bonds (distance) C4'-P energy: -74.463
bonds (distance) P-C4' energy: -78.088
flat angles C4'-P-C4' energy: -79.773
flat angles P-C4'-P energy: -60.453
tors. eta vs tors. theta energy: -122.404
Dist. restrs. and SS energy: 1.050 (S_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: 358
Temperature: 0.950000
Total energy: -1331.841798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.841798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.356356 (E_RNA)
where:
Base-Base interactions energy: -939.193
where: short stacking energy: -370.248
Base-Backbone interact. energy: -2.266
local terms energy: -393.897915
where:
bonds (distance) C4'-P energy: -67.986
bonds (distance) P-C4' energy: -77.261
flat angles C4'-P-C4' energy: -81.770
flat angles P-C4'-P energy: -60.190
tors. eta vs tors. theta energy: -106.690
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: 3, replica: 8
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1341.088890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.088890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.805367 (E_RNA)
where:
Base-Base interactions energy: -958.263
where: short stacking energy: -396.148
Base-Backbone interact. energy: -1.513
local terms energy: -386.029055
where:
bonds (distance) C4'-P energy: -67.027
bonds (distance) P-C4' energy: -70.297
flat angles C4'-P-C4' energy: -81.139
flat angles P-C4'-P energy: -48.305
tors. eta vs tors. theta energy: -119.261
Dist. restrs. and SS energy: 4.716 (S_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: 358
Temperature: 1.050000
Total energy: -1285.518721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.518721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.461536 (E_RNA)
where:
Base-Base interactions energy: -916.677
where: short stacking energy: -380.387
Base-Backbone interact. energy: -1.792
local terms energy: -370.992369
where:
bonds (distance) C4'-P energy: -74.659
bonds (distance) P-C4' energy: -72.870
flat angles C4'-P-C4' energy: -72.930
flat angles P-C4'-P energy: -45.937
tors. eta vs tors. theta energy: -104.595
Dist. restrs. and SS energy: 3.943 (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: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1248.868161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.868161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.868332 (E_RNA)
where:
Base-Base interactions energy: -911.344
where: short stacking energy: -362.075
Base-Backbone interact. energy: 3.656
local terms energy: -349.180774
where:
bonds (distance) C4'-P energy: -56.597
bonds (distance) P-C4' energy: -59.954
flat angles C4'-P-C4' energy: -78.015
flat angles P-C4'-P energy: -51.054
tors. eta vs tors. theta energy: -103.560
Dist. restrs. and SS energy: 8.000 (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: 1
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1141.449831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.449831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.768263 (E_RNA)
where:
Base-Base interactions energy: -849.404
where: short stacking energy: -312.320
Base-Backbone interact. energy: 1.285
local terms energy: -298.648341
where:
bonds (distance) C4'-P energy: -59.010
bonds (distance) P-C4' energy: -51.172
flat angles C4'-P-C4' energy: -61.124
flat angles P-C4'-P energy: -43.688
tors. eta vs tors. theta energy: -83.655
Dist. restrs. and SS energy: 5.318 (S_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: -1169.002064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.002064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.287104 (E_RNA)
where:
Base-Base interactions energy: -829.502
where: short stacking energy: -327.883
Base-Backbone interact. energy: 2.728
local terms energy: -350.512292
where:
bonds (distance) C4'-P energy: -66.958
bonds (distance) P-C4' energy: -71.414
flat angles C4'-P-C4' energy: -73.217
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -92.997
Dist. restrs. and SS energy: 8.285 (S_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: -1056.985687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.985687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.258104 (E_RNA)
where:
Base-Base interactions energy: -770.861
where: short stacking energy: -300.299
Base-Backbone interact. energy: 2.561
local terms energy: -294.957796
where:
bonds (distance) C4'-P energy: -53.476
bonds (distance) P-C4' energy: -60.419
flat angles C4'-P-C4' energy: -60.265
flat angles P-C4'-P energy: -43.873
tors. eta vs tors. theta energy: -76.925
Dist. restrs. and SS energy: 6.272 (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: 9
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -1030.562144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.562144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.324755 (E_RNA)
where:
Base-Base interactions energy: -744.419
where: short stacking energy: -284.859
Base-Backbone interact. energy: -2.643
local terms energy: -293.263420
where:
bonds (distance) C4'-P energy: -55.685
bonds (distance) P-C4' energy: -58.563
flat angles C4'-P-C4' energy: -71.610
flat angles P-C4'-P energy: -35.035
tors. eta vs tors. theta energy: -72.370
Dist. restrs. and SS energy: 9.763 (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: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -931.959876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.959876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.768863 (E_RNA)
where:
Base-Base interactions energy: -685.151
where: short stacking energy: -289.711
Base-Backbone interact. energy: -1.237
local terms energy: -259.380464
where:
bonds (distance) C4'-P energy: -49.020
bonds (distance) P-C4' energy: -54.211
flat angles C4'-P-C4' energy: -56.622
flat angles P-C4'-P energy: -38.151
tors. eta vs tors. theta energy: -61.376
Dist. restrs. and SS energy: 13.809 (S_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: -1396.308284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.308284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.752315 (E_RNA)
where:
Base-Base interactions energy: -996.935
where: short stacking energy: -415.009
Base-Backbone interact. energy: -0.538
local terms energy: -401.279367
where:
bonds (distance) C4'-P energy: -72.306
bonds (distance) P-C4' energy: -72.052
flat angles C4'-P-C4' energy: -79.374
flat angles P-C4'-P energy: -55.760
tors. eta vs tors. theta energy: -121.787
Dist. restrs. and SS energy: 2.444 (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: 7
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1334.467340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.467340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.439539 (E_RNA)
where:
Base-Base interactions energy: -940.565
where: short stacking energy: -374.562
Base-Backbone interact. energy: -1.865
local terms energy: -395.009659
where:
bonds (distance) C4'-P energy: -75.327
bonds (distance) P-C4' energy: -77.038
flat angles C4'-P-C4' energy: -80.462
flat angles P-C4'-P energy: -58.758
tors. eta vs tors. theta energy: -103.424
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: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1336.635954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.635954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.484572 (E_RNA)
where:
Base-Base interactions energy: -948.792
where: short stacking energy: -388.445
Base-Backbone interact. energy: -1.138
local terms energy: -391.554852
where:
bonds (distance) C4'-P energy: -72.881
bonds (distance) P-C4' energy: -67.791
flat angles C4'-P-C4' energy: -79.695
flat angles P-C4'-P energy: -59.764
tors. eta vs tors. theta energy: -111.424
Dist. restrs. and SS energy: 4.849 (S_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: 359
Temperature: 1.050000
Total energy: -1283.320967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.320967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.367959 (E_RNA)
where:
Base-Base interactions energy: -920.406
where: short stacking energy: -345.070
Base-Backbone interact. energy: 4.729
local terms energy: -371.690618
where:
bonds (distance) C4'-P energy: -66.947
bonds (distance) P-C4' energy: -74.015
flat angles C4'-P-C4' energy: -77.139
flat angles P-C4'-P energy: -60.867
tors. eta vs tors. theta energy: -92.722
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: 5, replica: 4
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1239.888898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.888898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.411536 (E_RNA)
where:
Base-Base interactions energy: -885.334
where: short stacking energy: -348.649
Base-Backbone interact. energy: 3.285
local terms energy: -361.362428
where:
bonds (distance) C4'-P energy: -70.661
bonds (distance) P-C4' energy: -59.885
flat angles C4'-P-C4' energy: -73.551
flat angles P-C4'-P energy: -56.937
tors. eta vs tors. theta energy: -100.328
Dist. restrs. and SS energy: 3.523 (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: 10
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1170.150824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.150824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.535029 (E_RNA)
where:
Base-Base interactions energy: -826.071
where: short stacking energy: -334.815
Base-Backbone interact. energy: -1.389
local terms energy: -350.075450
where:
bonds (distance) C4'-P energy: -60.308
bonds (distance) P-C4' energy: -66.186
flat angles C4'-P-C4' energy: -78.828
flat angles P-C4'-P energy: -44.128
tors. eta vs tors. theta energy: -100.625
Dist. restrs. and SS energy: 7.384 (S_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: 359
Temperature: 1.200000
Total energy: -1105.909205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.909205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.495387 (E_RNA)
where:
Base-Base interactions energy: -785.722
where: short stacking energy: -327.286
Base-Backbone interact. energy: -1.761
local terms energy: -329.011496
where:
bonds (distance) C4'-P energy: -52.324
bonds (distance) P-C4' energy: -66.841
flat angles C4'-P-C4' energy: -76.340
flat angles P-C4'-P energy: -39.272
tors. eta vs tors. theta energy: -94.235
Dist. restrs. and SS energy: 10.586 (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: 9
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -1031.328029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.328029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.850811 (E_RNA)
where:
Base-Base interactions energy: -751.587
where: short stacking energy: -295.466
Base-Backbone interact. energy: 0.387
local terms energy: -299.651410
where:
bonds (distance) C4'-P energy: -50.114
bonds (distance) P-C4' energy: -55.985
flat angles C4'-P-C4' energy: -63.627
flat angles P-C4'-P energy: -53.467
tors. eta vs tors. theta energy: -76.458
Dist. restrs. and SS energy: 19.523 (S_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: 359
Temperature: 1.300000
Total energy: -1034.368402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.368402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.723638 (E_RNA)
where:
Base-Base interactions energy: -756.250
where: short stacking energy: -306.110
Base-Backbone interact. energy: 2.385
local terms energy: -284.858571
where:
bonds (distance) C4'-P energy: -53.274
bonds (distance) P-C4' energy: -51.054
flat angles C4'-P-C4' energy: -65.625
flat angles P-C4'-P energy: -37.756
tors. eta vs tors. theta energy: -77.150
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: 10, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -945.097075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.097075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.050931 (E_RNA)
where:
Base-Base interactions energy: -674.607
where: short stacking energy: -255.253
Base-Backbone interact. energy: 2.091
local terms energy: -290.535205
where:
bonds (distance) C4'-P energy: -52.725
bonds (distance) P-C4' energy: -74.168
flat angles C4'-P-C4' energy: -70.692
flat angles P-C4'-P energy: -34.966
tors. eta vs tors. theta energy: -57.984
Dist. restrs. and SS energy: 17.954 (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: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1400.249637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.249637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.231839 (E_RNA)
where:
Base-Base interactions energy: -1001.364
where: short stacking energy: -425.574
Base-Backbone interact. energy: -0.941
local terms energy: -399.925911
where:
bonds (distance) C4'-P energy: -71.362
bonds (distance) P-C4' energy: -67.036
flat angles C4'-P-C4' energy: -79.691
flat angles P-C4'-P energy: -56.318
tors. eta vs tors. theta energy: -125.519
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: 2, replica: 7
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1318.701313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.701313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.949910 (E_RNA)
where:
Base-Base interactions energy: -946.315
where: short stacking energy: -379.671
Base-Backbone interact. energy: -1.813
local terms energy: -373.821848
where:
bonds (distance) C4'-P energy: -69.641
bonds (distance) P-C4' energy: -69.014
flat angles C4'-P-C4' energy: -77.146
flat angles P-C4'-P energy: -54.500
tors. eta vs tors. theta energy: -103.521
Dist. restrs. and SS energy: 3.249 (S_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: -1336.628843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.628843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.188779 (E_RNA)
where:
Base-Base interactions energy: -969.108
where: short stacking energy: -398.675
Base-Backbone interact. energy: 2.819
local terms energy: -373.899568
where:
bonds (distance) C4'-P energy: -63.083
bonds (distance) P-C4' energy: -65.859
flat angles C4'-P-C4' energy: -81.414
flat angles P-C4'-P energy: -56.660
tors. eta vs tors. theta energy: -106.883
Dist. restrs. and SS energy: 3.560 (S_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: 360
Temperature: 1.050000
Total energy: -1284.664215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.664215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.513335 (E_RNA)
where:
Base-Base interactions energy: -946.964
where: short stacking energy: -363.944
Base-Backbone interact. energy: 2.206
local terms energy: -344.755648
where:
bonds (distance) C4'-P energy: -56.327
bonds (distance) P-C4' energy: -58.718
flat angles C4'-P-C4' energy: -75.153
flat angles P-C4'-P energy: -50.823
tors. eta vs tors. theta energy: -103.735
Dist. restrs. and SS energy: 4.849 (S_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: 360
Temperature: 1.100000
Total energy: -1207.754825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.754825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.637029 (E_RNA)
where:
Base-Base interactions energy: -866.575
where: short stacking energy: -343.757
Base-Backbone interact. energy: -1.645
local terms energy: -346.416576
where:
bonds (distance) C4'-P energy: -61.030
bonds (distance) P-C4' energy: -70.260
flat angles C4'-P-C4' energy: -72.709
flat angles P-C4'-P energy: -48.152
tors. eta vs tors. theta energy: -94.266
Dist. restrs. and SS energy: 6.882 (S_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: 360
Temperature: 1.150000
Total energy: -1219.167471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.167471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.942066 (E_RNA)
where:
Base-Base interactions energy: -894.424
where: short stacking energy: -362.752
Base-Backbone interact. energy: -1.271
local terms energy: -327.247062
where:
bonds (distance) C4'-P energy: -55.554
bonds (distance) P-C4' energy: -59.460
flat angles C4'-P-C4' energy: -74.639
flat angles P-C4'-P energy: -37.183
tors. eta vs tors. theta energy: -100.410
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: 7, replica: 1
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1092.737777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.737777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.335764 (E_RNA)
where:
Base-Base interactions energy: -777.012
where: short stacking energy: -299.126
Base-Backbone interact. energy: 1.133
local terms energy: -324.456711
where:
bonds (distance) C4'-P energy: -65.134
bonds (distance) P-C4' energy: -65.550
flat angles C4'-P-C4' energy: -65.734
flat angles P-C4'-P energy: -44.463
tors. eta vs tors. theta energy: -83.576
Dist. restrs. and SS energy: 7.598 (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: 9
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1064.676952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.676952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.762099 (E_RNA)
where:
Base-Base interactions energy: -767.980
where: short stacking energy: -276.780
Base-Backbone interact. energy: 1.871
local terms energy: -308.653220
where:
bonds (distance) C4'-P energy: -59.745
bonds (distance) P-C4' energy: -48.289
flat angles C4'-P-C4' energy: -69.522
flat angles P-C4'-P energy: -48.363
tors. eta vs tors. theta energy: -82.735
Dist. restrs. and SS energy: 10.085 (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: 2
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -1021.201682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.201682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.743223 (E_RNA)
where:
Base-Base interactions energy: -759.557
where: short stacking energy: -309.823
Base-Backbone interact. energy: -0.804
local terms energy: -276.382222
where:
bonds (distance) C4'-P energy: -47.871
bonds (distance) P-C4' energy: -58.758
flat angles C4'-P-C4' energy: -60.417
flat angles P-C4'-P energy: -34.079
tors. eta vs tors. theta energy: -75.257
Dist. restrs. and SS energy: 15.542 (S_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: 360
Temperature: 1.350000
Total energy: -884.778294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.778294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.925389 (E_RNA)
where:
Base-Base interactions energy: -628.806
where: short stacking energy: -260.491
Base-Backbone interact. energy: 2.902
local terms energy: -282.020942
where:
bonds (distance) C4'-P energy: -52.676
bonds (distance) P-C4' energy: -68.324
flat angles C4'-P-C4' energy: -53.126
flat angles P-C4'-P energy: -45.027
tors. eta vs tors. theta energy: -62.868
Dist. restrs. and SS energy: 23.147 (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: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1398.334937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.334937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.600196 (E_RNA)
where:
Base-Base interactions energy: -997.145
where: short stacking energy: -404.667
Base-Backbone interact. energy: 0.671
local terms energy: -403.126956
where:
bonds (distance) C4'-P energy: -70.351
bonds (distance) P-C4' energy: -73.059
flat angles C4'-P-C4' energy: -80.636
flat angles P-C4'-P energy: -59.400
tors. eta vs tors. theta energy: -119.680
Dist. restrs. and SS energy: 1.265 (S_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: 361
Temperature: 0.950000
Total energy: -1326.980150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.980150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.752476 (E_RNA)
where:
Base-Base interactions energy: -951.657
where: short stacking energy: -392.310
Base-Backbone interact. energy: 0.504
local terms energy: -379.599670
where:
bonds (distance) C4'-P energy: -71.510
bonds (distance) P-C4' energy: -75.618
flat angles C4'-P-C4' energy: -81.454
flat angles P-C4'-P energy: -40.031
tors. eta vs tors. theta energy: -110.987
Dist. restrs. and SS energy: 3.772 (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: 8
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1319.923846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.923846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.825418 (E_RNA)
where:
Base-Base interactions energy: -953.800
where: short stacking energy: -408.257
Base-Backbone interact. energy: -1.491
local terms energy: -368.535349
where:
bonds (distance) C4'-P energy: -65.134
bonds (distance) P-C4' energy: -57.274
flat angles C4'-P-C4' energy: -82.354
flat angles P-C4'-P energy: -42.778
tors. eta vs tors. theta energy: -120.995
Dist. restrs. and SS energy: 3.902 (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: 361
Temperature: 1.050000
Total energy: -1283.124646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.124646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.205901 (E_RNA)
where:
Base-Base interactions energy: -925.068
where: short stacking energy: -371.150
Base-Backbone interact. energy: 5.403
local terms energy: -369.540651
where:
bonds (distance) C4'-P energy: -66.097
bonds (distance) P-C4' energy: -66.231
flat angles C4'-P-C4' energy: -82.780
flat angles P-C4'-P energy: -52.450
tors. eta vs tors. theta energy: -101.983
Dist. restrs. and SS energy: 6.081 (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: 361
Temperature: 1.100000
Total energy: -1209.244839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.244839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.047231 (E_RNA)
where:
Base-Base interactions energy: -881.891
where: short stacking energy: -351.460
Base-Backbone interact. energy: -0.932
local terms energy: -333.223975
where:
bonds (distance) C4'-P energy: -58.348
bonds (distance) P-C4' energy: -64.865
flat angles C4'-P-C4' energy: -72.520
flat angles P-C4'-P energy: -46.538
tors. eta vs tors. theta energy: -90.954
Dist. restrs. and SS energy: 6.802 (S_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: 361
Temperature: 1.150000
Total energy: -1211.706911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.706911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.058037 (E_RNA)
where:
Base-Base interactions energy: -881.181
where: short stacking energy: -348.049
Base-Backbone interact. energy: -1.954
local terms energy: -334.923764
where:
bonds (distance) C4'-P energy: -63.420
bonds (distance) P-C4' energy: -66.138
flat angles C4'-P-C4' energy: -71.790
flat angles P-C4'-P energy: -40.990
tors. eta vs tors. theta energy: -92.586
Dist. restrs. and SS energy: 6.351 (S_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: 361
Temperature: 1.200000
Total energy: -1132.673612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.673612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.792562 (E_RNA)
where:
Base-Base interactions energy: -802.331
where: short stacking energy: -325.037
Base-Backbone interact. energy: -2.633
local terms energy: -335.829166
where:
bonds (distance) C4'-P energy: -66.222
bonds (distance) P-C4' energy: -67.884
flat angles C4'-P-C4' energy: -74.473
flat angles P-C4'-P energy: -35.634
tors. eta vs tors. theta energy: -91.617
Dist. restrs. and SS energy: 8.119 (S_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: 361
Temperature: 1.250000
Total energy: -1079.999507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.999507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.062768 (E_RNA)
where:
Base-Base interactions energy: -802.987
where: short stacking energy: -295.252
Base-Backbone interact. energy: 1.656
local terms energy: -287.731000
where:
bonds (distance) C4'-P energy: -55.548
bonds (distance) P-C4' energy: -62.822
flat angles C4'-P-C4' energy: -56.505
flat angles P-C4'-P energy: -40.111
tors. eta vs tors. theta energy: -72.745
Dist. restrs. and SS energy: 9.063 (S_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: 361
Temperature: 1.300000
Total energy: -1010.634528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.634528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.211385 (E_RNA)
where:
Base-Base interactions energy: -733.080
where: short stacking energy: -277.310
Base-Backbone interact. energy: 0.268
local terms energy: -292.399022
where:
bonds (distance) C4'-P energy: -50.133
bonds (distance) P-C4' energy: -52.501
flat angles C4'-P-C4' energy: -72.996
flat angles P-C4'-P energy: -41.894
tors. eta vs tors. theta energy: -74.874
Dist. restrs. and SS energy: 14.577 (S_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: 361
Temperature: 1.350000
Total energy: -915.037104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.037104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.025940 (E_RNA)
where:
Base-Base interactions energy: -673.076
where: short stacking energy: -268.885
Base-Backbone interact. energy: 3.332
local terms energy: -261.281932
where:
bonds (distance) C4'-P energy: -52.167
bonds (distance) P-C4' energy: -45.338
flat angles C4'-P-C4' energy: -72.532
flat angles P-C4'-P energy: -31.427
tors. eta vs tors. theta energy: -59.818
Dist. restrs. and SS energy: 15.989 (S_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: -1397.847325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.847325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.569719 (E_RNA)
where:
Base-Base interactions energy: -999.615
where: short stacking energy: -422.268
Base-Backbone interact. energy: -1.195
local terms energy: -398.759092
where:
bonds (distance) C4'-P energy: -73.883
bonds (distance) P-C4' energy: -68.104
flat angles C4'-P-C4' energy: -85.057
flat angles P-C4'-P energy: -52.776
tors. eta vs tors. theta energy: -118.939
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: 2, replica: 7
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1335.089781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.089781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.374208 (E_RNA)
where:
Base-Base interactions energy: -963.604
where: short stacking energy: -375.459
Base-Backbone interact. energy: 0.362
local terms energy: -374.132153
where:
bonds (distance) C4'-P energy: -63.325
bonds (distance) P-C4' energy: -69.732
flat angles C4'-P-C4' energy: -73.580
flat angles P-C4'-P energy: -61.395
tors. eta vs tors. theta energy: -106.100
Dist. restrs. and SS energy: 2.284 (S_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: 362
Temperature: 1.000000
Total energy: -1329.901975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.901975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.235940 (E_RNA)
where:
Base-Base interactions energy: -945.306
where: short stacking energy: -387.259
Base-Backbone interact. energy: -0.704
local terms energy: -388.225194
where:
bonds (distance) C4'-P energy: -59.394
bonds (distance) P-C4' energy: -73.856
flat angles C4'-P-C4' energy: -87.009
flat angles P-C4'-P energy: -56.490
tors. eta vs tors. theta energy: -111.476
Dist. restrs. and SS energy: 4.334 (S_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: 362
Temperature: 1.050000
Total energy: -1272.284529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.284529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.351628 (E_RNA)
where:
Base-Base interactions energy: -926.089
where: short stacking energy: -346.178
Base-Backbone interact. energy: 4.666
local terms energy: -354.929105
where:
bonds (distance) C4'-P energy: -51.304
bonds (distance) P-C4' energy: -69.851
flat angles C4'-P-C4' energy: -80.564
flat angles P-C4'-P energy: -55.169
tors. eta vs tors. theta energy: -98.042
Dist. restrs. and SS energy: 4.067 (S_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: 362
Temperature: 1.100000
Total energy: -1206.149058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.149058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.171848 (E_RNA)
where:
Base-Base interactions energy: -862.559
where: short stacking energy: -341.121
Base-Backbone interact. energy: -1.684
local terms energy: -345.928822
where:
bonds (distance) C4'-P energy: -81.097
bonds (distance) P-C4' energy: -61.534
flat angles C4'-P-C4' energy: -71.684
flat angles P-C4'-P energy: -34.685
tors. eta vs tors. theta energy: -96.929
Dist. restrs. and SS energy: 4.023 (S_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: -1161.244783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.244783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.338728 (E_RNA)
where:
Base-Base interactions energy: -846.279
where: short stacking energy: -343.355
Base-Backbone interact. energy: -0.126
local terms energy: -326.933721
where:
bonds (distance) C4'-P energy: -60.629
bonds (distance) P-C4' energy: -63.334
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -46.809
tors. eta vs tors. theta energy: -88.501
Dist. restrs. and SS energy: 12.094 (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: 1
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1153.587179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.587179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.757807 (E_RNA)
where:
Base-Base interactions energy: -838.503
where: short stacking energy: -335.942
Base-Backbone interact. energy: 2.428
local terms energy: -320.683392
where:
bonds (distance) C4'-P energy: -52.915
bonds (distance) P-C4' energy: -62.568
flat angles C4'-P-C4' energy: -71.472
flat angles P-C4'-P energy: -41.242
tors. eta vs tors. theta energy: -92.487
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: 8, replica: 9
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -1080.143908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.143908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.830725 (E_RNA)
where:
Base-Base interactions energy: -802.223
where: short stacking energy: -317.909
Base-Backbone interact. energy: 1.350
local terms energy: -289.958092
where:
bonds (distance) C4'-P energy: -42.753
bonds (distance) P-C4' energy: -66.119
flat angles C4'-P-C4' energy: -62.343
flat angles P-C4'-P energy: -34.464
tors. eta vs tors. theta energy: -84.280
Dist. restrs. and SS energy: 10.687 (S_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: 362
Temperature: 1.300000
Total energy: -1009.270038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.270038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.433266 (E_RNA)
where:
Base-Base interactions energy: -733.787
where: short stacking energy: -281.671
Base-Backbone interact. energy: 5.351
local terms energy: -288.997162
where:
bonds (distance) C4'-P energy: -58.601
bonds (distance) P-C4' energy: -65.135
flat angles C4'-P-C4' energy: -66.281
flat angles P-C4'-P energy: -31.075
tors. eta vs tors. theta energy: -67.906
Dist. restrs. and SS energy: 8.163 (S_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: -918.694610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.694610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.119440 (E_RNA)
where:
Base-Base interactions energy: -652.939
where: short stacking energy: -258.946
Base-Backbone interact. energy: -2.030
local terms energy: -276.150889
where:
bonds (distance) C4'-P energy: -55.640
bonds (distance) P-C4' energy: -52.092
flat angles C4'-P-C4' energy: -63.100
flat angles P-C4'-P energy: -31.433
tors. eta vs tors. theta energy: -73.885
Dist. restrs. and SS energy: 12.425 (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: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1395.961176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.961176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.187759 (E_RNA)
where:
Base-Base interactions energy: -996.115
where: short stacking energy: -410.180
Base-Backbone interact. energy: -2.062
local terms energy: -400.010567
where:
bonds (distance) C4'-P energy: -69.449
bonds (distance) P-C4' energy: -76.033
flat angles C4'-P-C4' energy: -82.773
flat angles P-C4'-P energy: -54.582
tors. eta vs tors. theta energy: -117.174
Dist. restrs. and SS energy: 2.227 (S_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: 363
Temperature: 0.950000
Total energy: -1309.436180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.436180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.119851 (E_RNA)
where:
Base-Base interactions energy: -943.406
where: short stacking energy: -383.608
Base-Backbone interact. energy: -0.469
local terms energy: -370.244162
where:
bonds (distance) C4'-P energy: -67.313
bonds (distance) P-C4' energy: -70.793
flat angles C4'-P-C4' energy: -79.006
flat angles P-C4'-P energy: -47.399
tors. eta vs tors. theta energy: -105.734
Dist. restrs. and SS energy: 4.684 (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: 8
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1336.554148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.554148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.855003 (E_RNA)
where:
Base-Base interactions energy: -971.002
where: short stacking energy: -397.992
Base-Backbone interact. energy: -0.717
local terms energy: -368.135994
where:
bonds (distance) C4'-P energy: -67.610
bonds (distance) P-C4' energy: -71.792
flat angles C4'-P-C4' energy: -79.489
flat angles P-C4'-P energy: -47.455
tors. eta vs tors. theta energy: -101.790
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: 6
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1262.224706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.224706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.116166 (E_RNA)
where:
Base-Base interactions energy: -917.767
where: short stacking energy: -355.478
Base-Backbone interact. energy: 8.739
local terms energy: -357.088176
where:
bonds (distance) C4'-P energy: -62.623
bonds (distance) P-C4' energy: -76.818
flat angles C4'-P-C4' energy: -75.555
flat angles P-C4'-P energy: -52.235
tors. eta vs tors. theta energy: -89.857
Dist. restrs. and SS energy: 3.891 (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: 4
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1228.026705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.026705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.075866 (E_RNA)
where:
Base-Base interactions energy: -881.484
where: short stacking energy: -369.821
Base-Backbone interact. energy: -0.359
local terms energy: -349.233570
where:
bonds (distance) C4'-P energy: -51.162
bonds (distance) P-C4' energy: -62.129
flat angles C4'-P-C4' energy: -76.762
flat angles P-C4'-P energy: -47.996
tors. eta vs tors. theta energy: -111.184
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: 6, replica: 10
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1169.343446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.343446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.563669 (E_RNA)
where:
Base-Base interactions energy: -857.796
where: short stacking energy: -353.816
Base-Backbone interact. energy: -0.666
local terms energy: -316.101369
where:
bonds (distance) C4'-P energy: -51.693
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -70.383
flat angles P-C4'-P energy: -44.305
tors. eta vs tors. theta energy: -94.257
Dist. restrs. and SS energy: 5.220 (S_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: 363
Temperature: 1.200000
Total energy: -1085.318815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.318815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.993361 (E_RNA)
where:
Base-Base interactions energy: -784.939
where: short stacking energy: -309.811
Base-Backbone interact. energy: 0.513
local terms energy: -305.567586
where:
bonds (distance) C4'-P energy: -46.252
bonds (distance) P-C4' energy: -56.030
flat angles C4'-P-C4' energy: -72.563
flat angles P-C4'-P energy: -45.523
tors. eta vs tors. theta energy: -85.199
Dist. restrs. and SS energy: 4.675 (S_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: -1070.577126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.577126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.820343 (E_RNA)
where:
Base-Base interactions energy: -779.424
where: short stacking energy: -308.027
Base-Backbone interact. energy: -1.208
local terms energy: -299.187769
where:
bonds (distance) C4'-P energy: -52.144
bonds (distance) P-C4' energy: -56.194
flat angles C4'-P-C4' energy: -72.920
flat angles P-C4'-P energy: -31.253
tors. eta vs tors. theta energy: -86.678
Dist. restrs. and SS energy: 9.243 (S_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: 363
Temperature: 1.300000
Total energy: -1027.406771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.406771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.567197 (E_RNA)
where:
Base-Base interactions energy: -713.030
where: short stacking energy: -267.273
Base-Backbone interact. energy: -0.509
local terms energy: -320.028243
where:
bonds (distance) C4'-P energy: -69.790
bonds (distance) P-C4' energy: -67.893
flat angles C4'-P-C4' energy: -61.848
flat angles P-C4'-P energy: -43.415
tors. eta vs tors. theta energy: -77.083
Dist. restrs. and SS energy: 6.160 (S_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: -942.515164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.515164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.764666 (E_RNA)
where:
Base-Base interactions energy: -657.729
where: short stacking energy: -251.689
Base-Backbone interact. energy: -3.548
local terms energy: -296.488047
where:
bonds (distance) C4'-P energy: -58.868
bonds (distance) P-C4' energy: -58.952
flat angles C4'-P-C4' energy: -65.471
flat angles P-C4'-P energy: -36.377
tors. eta vs tors. theta energy: -76.821
Dist. restrs. and SS energy: 15.250 (S_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: -1389.793907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.793907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.555327 (E_RNA)
where:
Base-Base interactions energy: -992.402
where: short stacking energy: -414.458
Base-Backbone interact. energy: -1.555
local terms energy: -397.598244
where:
bonds (distance) C4'-P energy: -66.260
bonds (distance) P-C4' energy: -69.591
flat angles C4'-P-C4' energy: -80.246
flat angles P-C4'-P energy: -60.559
tors. eta vs tors. theta energy: -120.941
Dist. restrs. and SS energy: 1.761 (S_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: 364
Temperature: 0.950000
Total energy: -1305.779788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.852378 (E_RNA)
where:
Base-Base interactions energy: -928.244
where: short stacking energy: -371.872
Base-Backbone interact. energy: -1.471
local terms energy: -378.136532
where:
bonds (distance) C4'-P energy: -72.644
bonds (distance) P-C4' energy: -68.142
flat angles C4'-P-C4' energy: -82.240
flat angles P-C4'-P energy: -50.882
tors. eta vs tors. theta energy: -104.228
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: 8
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1333.777665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.777665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.162514 (E_RNA)
where:
Base-Base interactions energy: -960.741
where: short stacking energy: -415.046
Base-Backbone interact. energy: 0.454
local terms energy: -376.874951
where:
bonds (distance) C4'-P energy: -72.486
bonds (distance) P-C4' energy: -63.839
flat angles C4'-P-C4' energy: -75.960
flat angles P-C4'-P energy: -48.808
tors. eta vs tors. theta energy: -115.782
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: 4, replica: 6
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1258.880726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.880726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.090880 (E_RNA)
where:
Base-Base interactions energy: -910.763
where: short stacking energy: -354.194
Base-Backbone interact. energy: 6.022
local terms energy: -358.350257
where:
bonds (distance) C4'-P energy: -67.539
bonds (distance) P-C4' energy: -62.411
flat angles C4'-P-C4' energy: -78.006
flat angles P-C4'-P energy: -55.077
tors. eta vs tors. theta energy: -95.317
Dist. restrs. and SS energy: 4.210 (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: 4
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1263.563232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.563232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.981249 (E_RNA)
where:
Base-Base interactions energy: -912.282
where: short stacking energy: -381.828
Base-Backbone interact. energy: -1.475
local terms energy: -354.224707
where:
bonds (distance) C4'-P energy: -65.995
bonds (distance) P-C4' energy: -63.105
flat angles C4'-P-C4' energy: -72.447
flat angles P-C4'-P energy: -49.004
tors. eta vs tors. theta energy: -103.674
Dist. restrs. and SS energy: 4.418 (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: 10
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1168.633946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.633946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.043192 (E_RNA)
where:
Base-Base interactions energy: -850.244
where: short stacking energy: -322.444
Base-Backbone interact. energy: -1.045
local terms energy: -322.754437
where:
bonds (distance) C4'-P energy: -55.591
bonds (distance) P-C4' energy: -67.356
flat angles C4'-P-C4' energy: -65.545
flat angles P-C4'-P energy: -47.331
tors. eta vs tors. theta energy: -86.931
Dist. restrs. and SS energy: 5.409 (S_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: 364
Temperature: 1.200000
Total energy: -1060.440043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.357386 (E_RNA)
where:
Base-Base interactions energy: -768.537
where: short stacking energy: -301.982
Base-Backbone interact. energy: -0.504
local terms energy: -300.316154
where:
bonds (distance) C4'-P energy: -49.281
bonds (distance) P-C4' energy: -52.026
flat angles C4'-P-C4' energy: -79.571
flat angles P-C4'-P energy: -35.346
tors. eta vs tors. theta energy: -84.091
Dist. restrs. and SS energy: 8.917 (S_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: -1044.137325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.137325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.846678 (E_RNA)
where:
Base-Base interactions energy: -753.506
where: short stacking energy: -296.830
Base-Backbone interact. energy: -2.099
local terms energy: -303.241443
where:
bonds (distance) C4'-P energy: -57.042
bonds (distance) P-C4' energy: -67.575
flat angles C4'-P-C4' energy: -67.754
flat angles P-C4'-P energy: -33.987
tors. eta vs tors. theta energy: -76.883
Dist. restrs. and SS energy: 14.709 (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: 2
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -1027.218170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.218170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.420155 (E_RNA)
where:
Base-Base interactions energy: -747.713
where: short stacking energy: -290.011
Base-Backbone interact. energy: -1.081
local terms energy: -282.626370
where:
bonds (distance) C4'-P energy: -52.346
bonds (distance) P-C4' energy: -48.089
flat angles C4'-P-C4' energy: -62.923
flat angles P-C4'-P energy: -49.856
tors. eta vs tors. theta energy: -69.413
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: 10, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -875.227060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.227060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.641506 (E_RNA)
where:
Base-Base interactions energy: -650.032
where: short stacking energy: -251.815
Base-Backbone interact. energy: 0.850
local terms energy: -249.459719
where:
bonds (distance) C4'-P energy: -53.869
bonds (distance) P-C4' energy: -57.381
flat angles C4'-P-C4' energy: -45.391
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -73.293
Dist. restrs. and SS energy: 23.414 (S_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: -1381.517493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.517493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.047529 (E_RNA)
where:
Base-Base interactions energy: -982.771
where: short stacking energy: -396.000
Base-Backbone interact. energy: -2.320
local terms energy: -397.955987
where:
bonds (distance) C4'-P energy: -72.414
bonds (distance) P-C4' energy: -77.882
flat angles C4'-P-C4' energy: -83.210
flat angles P-C4'-P energy: -49.333
tors. eta vs tors. theta energy: -115.117
Dist. restrs. and SS energy: 1.530 (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: 8
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1341.787119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.787119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.265722 (E_RNA)
where:
Base-Base interactions energy: -957.954
where: short stacking energy: -405.348
Base-Backbone interact. energy: -1.991
local terms energy: -385.320063
where:
bonds (distance) C4'-P energy: -69.908
bonds (distance) P-C4' energy: -67.021
flat angles C4'-P-C4' energy: -82.884
flat angles P-C4'-P energy: -58.365
tors. eta vs tors. theta energy: -107.142
Dist. restrs. and SS energy: 3.479 (S_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: -1313.493534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.493534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.335347 (E_RNA)
where:
Base-Base interactions energy: -943.588
where: short stacking energy: -360.030
Base-Backbone interact. energy: -0.930
local terms energy: -371.817739
where:
bonds (distance) C4'-P energy: -63.431
bonds (distance) P-C4' energy: -73.881
flat angles C4'-P-C4' energy: -76.839
flat angles P-C4'-P energy: -59.081
tors. eta vs tors. theta energy: -98.586
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: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1264.864888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.864888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.164734 (E_RNA)
where:
Base-Base interactions energy: -913.070
where: short stacking energy: -346.729
Base-Backbone interact. energy: -2.185
local terms energy: -353.910040
where:
bonds (distance) C4'-P energy: -72.499
bonds (distance) P-C4' energy: -60.399
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -48.897
tors. eta vs tors. theta energy: -93.759
Dist. restrs. and SS energy: 4.300 (S_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: 365
Temperature: 1.100000
Total energy: -1282.535467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.403017 (E_RNA)
where:
Base-Base interactions energy: -894.724
where: short stacking energy: -353.204
Base-Backbone interact. energy: -1.062
local terms energy: -391.616581
where:
bonds (distance) C4'-P energy: -67.519
bonds (distance) P-C4' energy: -71.085
flat angles C4'-P-C4' energy: -86.927
flat angles P-C4'-P energy: -59.323
tors. eta vs tors. theta energy: -106.763
Dist. restrs. and SS energy: 4.868 (S_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: 365
Temperature: 1.150000
Total energy: -1176.029114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.029114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.286371 (E_RNA)
where:
Base-Base interactions energy: -841.059
where: short stacking energy: -321.096
Base-Backbone interact. energy: 1.730
local terms energy: -342.957218
where:
bonds (distance) C4'-P energy: -59.374
bonds (distance) P-C4' energy: -79.454
flat angles C4'-P-C4' energy: -72.536
flat angles P-C4'-P energy: -47.568
tors. eta vs tors. theta energy: -84.025
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: 7, replica: 1
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1078.634523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.634523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.219578 (E_RNA)
where:
Base-Base interactions energy: -768.686
where: short stacking energy: -290.778
Base-Backbone interact. energy: -0.809
local terms energy: -314.723862
where:
bonds (distance) C4'-P energy: -65.887
bonds (distance) P-C4' energy: -70.721
flat angles C4'-P-C4' energy: -73.012
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -80.342
Dist. restrs. and SS energy: 5.585 (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: 9
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1043.944906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.944906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.578293 (E_RNA)
where:
Base-Base interactions energy: -754.594
where: short stacking energy: -308.998
Base-Backbone interact. energy: -1.868
local terms energy: -305.116527
where:
bonds (distance) C4'-P energy: -53.914
bonds (distance) P-C4' energy: -53.188
flat angles C4'-P-C4' energy: -72.083
flat angles P-C4'-P energy: -46.387
tors. eta vs tors. theta energy: -79.544
Dist. restrs. and SS energy: 17.633 (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: 2
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -1026.264103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.264103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.441457 (E_RNA)
where:
Base-Base interactions energy: -729.255
where: short stacking energy: -267.809
Base-Backbone interact. energy: 1.283
local terms energy: -302.469046
where:
bonds (distance) C4'-P energy: -71.525
bonds (distance) P-C4' energy: -65.001
flat angles C4'-P-C4' energy: -62.913
flat angles P-C4'-P energy: -30.543
tors. eta vs tors. theta energy: -72.486
Dist. restrs. and SS energy: 4.177 (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: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -908.036178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.672523 (E_RNA)
where:
Base-Base interactions energy: -653.597
where: short stacking energy: -245.151
Base-Backbone interact. energy: -3.562
local terms energy: -279.513298
where:
bonds (distance) C4'-P energy: -57.461
bonds (distance) P-C4' energy: -63.747
flat angles C4'-P-C4' energy: -52.721
flat angles P-C4'-P energy: -33.822
tors. eta vs tors. theta energy: -71.763
Dist. restrs. and SS energy: 28.636 (S_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: 366
Temperature: 0.900000
Total energy: -1359.206132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.206132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.082105 (E_RNA)
where:
Base-Base interactions energy: -976.496
where: short stacking energy: -390.106
Base-Backbone interact. energy: -1.595
local terms energy: -384.990803
where:
bonds (distance) C4'-P energy: -73.888
bonds (distance) P-C4' energy: -76.859
flat angles C4'-P-C4' energy: -86.582
flat angles P-C4'-P energy: -44.629
tors. eta vs tors. theta energy: -103.033
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: 2, replica: 5
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1361.809946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.481155 (E_RNA)
where:
Base-Base interactions energy: -947.154
where: short stacking energy: -380.153
Base-Backbone interact. energy: -0.719
local terms energy: -415.607815
where:
bonds (distance) C4'-P energy: -73.673
bonds (distance) P-C4' energy: -82.573
flat angles C4'-P-C4' energy: -86.548
flat angles P-C4'-P energy: -52.536
tors. eta vs tors. theta energy: -120.278
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: 3, replica: 7
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1309.333191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.333191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.685534 (E_RNA)
where:
Base-Base interactions energy: -936.397
where: short stacking energy: -373.135
Base-Backbone interact. energy: -1.068
local terms energy: -373.220755
where:
bonds (distance) C4'-P energy: -64.156
bonds (distance) P-C4' energy: -76.731
flat angles C4'-P-C4' energy: -82.755
flat angles P-C4'-P energy: -50.265
tors. eta vs tors. theta energy: -99.314
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: 6
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1260.509269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.509269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.547927 (E_RNA)
where:
Base-Base interactions energy: -907.651
where: short stacking energy: -351.739
Base-Backbone interact. energy: 2.884
local terms energy: -360.780896
where:
bonds (distance) C4'-P energy: -71.941
bonds (distance) P-C4' energy: -67.661
flat angles C4'-P-C4' energy: -68.421
flat angles P-C4'-P energy: -53.825
tors. eta vs tors. theta energy: -98.934
Dist. restrs. and SS energy: 5.039 (S_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: 366
Temperature: 1.100000
Total energy: -1213.454352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.454352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.484360 (E_RNA)
where:
Base-Base interactions energy: -897.369
where: short stacking energy: -336.745
Base-Backbone interact. energy: 4.597
local terms energy: -327.712118
where:
bonds (distance) C4'-P energy: -51.891
bonds (distance) P-C4' energy: -66.292
flat angles C4'-P-C4' energy: -69.298
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -94.267
Dist. restrs. and SS energy: 7.030 (S_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: 366
Temperature: 1.150000
Total energy: -1228.534624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.534624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.539545 (E_RNA)
where:
Base-Base interactions energy: -885.854
where: short stacking energy: -360.504
Base-Backbone interact. energy: -0.822
local terms energy: -345.863580
where:
bonds (distance) C4'-P energy: -63.176
bonds (distance) P-C4' energy: -65.419
flat angles C4'-P-C4' energy: -67.682
flat angles P-C4'-P energy: -49.677
tors. eta vs tors. theta energy: -99.909
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: 7, replica: 9
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -1078.792008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.792008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.617932 (E_RNA)
where:
Base-Base interactions energy: -773.520
where: short stacking energy: -310.096
Base-Backbone interact. energy: -2.414
local terms energy: -312.684150
where:
bonds (distance) C4'-P energy: -45.868
bonds (distance) P-C4' energy: -62.141
flat angles C4'-P-C4' energy: -77.503
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -83.689
Dist. restrs. and SS energy: 9.826 (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: 366
Temperature: 1.250000
Total energy: -1046.537813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.537813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.935602 (E_RNA)
where:
Base-Base interactions energy: -761.281
where: short stacking energy: -279.519
Base-Backbone interact. energy: 0.463
local terms energy: -303.117581
where:
bonds (distance) C4'-P energy: -59.611
bonds (distance) P-C4' energy: -70.485
flat angles C4'-P-C4' energy: -56.209
flat angles P-C4'-P energy: -33.665
tors. eta vs tors. theta energy: -83.147
Dist. restrs. and SS energy: 17.398 (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: 366
Temperature: 1.300000
Total energy: -1042.286604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.286604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.879727 (E_RNA)
where:
Base-Base interactions energy: -752.639
where: short stacking energy: -290.307
Base-Backbone interact. energy: -0.066
local terms energy: -297.174121
where:
bonds (distance) C4'-P energy: -61.660
bonds (distance) P-C4' energy: -60.574
flat angles C4'-P-C4' energy: -60.310
flat angles P-C4'-P energy: -40.016
tors. eta vs tors. theta energy: -74.615
Dist. restrs. and SS energy: 7.593 (S_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: -928.904713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.904713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.784623 (E_RNA)
where:
Base-Base interactions energy: -661.544
where: short stacking energy: -272.639
Base-Backbone interact. energy: 2.654
local terms energy: -283.895245
where:
bonds (distance) C4'-P energy: -51.000
bonds (distance) P-C4' energy: -55.644
flat angles C4'-P-C4' energy: -59.377
flat angles P-C4'-P energy: -39.026
tors. eta vs tors. theta energy: -78.848
Dist. restrs. and SS energy: 13.880 (S_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: 367
Temperature: 0.900000
Total energy: -1384.789535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.789535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.093882 (E_RNA)
where:
Base-Base interactions energy: -995.149
where: short stacking energy: -420.707
Base-Backbone interact. energy: 0.168
local terms energy: -393.112466
where:
bonds (distance) C4'-P energy: -71.414
bonds (distance) P-C4' energy: -64.122
flat angles C4'-P-C4' energy: -84.793
flat angles P-C4'-P energy: -54.320
tors. eta vs tors. theta energy: -118.463
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: 2, replica: 5
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1371.585888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.585888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.217519 (E_RNA)
where:
Base-Base interactions energy: -989.940
where: short stacking energy: -411.670
Base-Backbone interact. energy: -1.388
local terms energy: -382.888937
where:
bonds (distance) C4'-P energy: -62.627
bonds (distance) P-C4' energy: -66.630
flat angles C4'-P-C4' energy: -78.024
flat angles P-C4'-P energy: -60.059
tors. eta vs tors. theta energy: -115.550
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: 3, replica: 7
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1302.749394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.749394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.594272 (E_RNA)
where:
Base-Base interactions energy: -945.174
where: short stacking energy: -385.461
Base-Backbone interact. energy: -0.233
local terms energy: -362.186627
where:
bonds (distance) C4'-P energy: -60.973
bonds (distance) P-C4' energy: -68.946
flat angles C4'-P-C4' energy: -77.411
flat angles P-C4'-P energy: -45.584
tors. eta vs tors. theta energy: -109.272
Dist. restrs. and SS energy: 4.845 (S_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: 367
Temperature: 1.050000
Total energy: -1251.806776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.806776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.146074 (E_RNA)
where:
Base-Base interactions energy: -905.093
where: short stacking energy: -364.101
Base-Backbone interact. energy: 0.032
local terms energy: -351.085429
where:
bonds (distance) C4'-P energy: -58.993
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -75.077
flat angles P-C4'-P energy: -58.837
tors. eta vs tors. theta energy: -95.949
Dist. restrs. and SS energy: 4.339 (S_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: 367
Temperature: 1.100000
Total energy: -1228.474412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.789888 (E_RNA)
where:
Base-Base interactions energy: -883.417
where: short stacking energy: -343.591
Base-Backbone interact. energy: -1.110
local terms energy: -352.263403
where:
bonds (distance) C4'-P energy: -73.553
bonds (distance) P-C4' energy: -67.182
flat angles C4'-P-C4' energy: -64.802
flat angles P-C4'-P energy: -51.235
tors. eta vs tors. theta energy: -95.492
Dist. restrs. and SS energy: 8.315 (S_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: 367
Temperature: 1.150000
Total energy: -1238.809591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.809591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.664043 (E_RNA)
where:
Base-Base interactions energy: -882.111
where: short stacking energy: -354.160
Base-Backbone interact. energy: -2.275
local terms energy: -359.278056
where:
bonds (distance) C4'-P energy: -61.461
bonds (distance) P-C4' energy: -57.305
flat angles C4'-P-C4' energy: -80.122
flat angles P-C4'-P energy: -52.359
tors. eta vs tors. theta energy: -108.031
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: 7, replica: 9
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1118.276033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.276033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.387353 (E_RNA)
where:
Base-Base interactions energy: -775.422
where: short stacking energy: -328.524
Base-Backbone interact. energy: -0.893
local terms energy: -349.071852
where:
bonds (distance) C4'-P energy: -69.265
bonds (distance) P-C4' energy: -75.019
flat angles C4'-P-C4' energy: -71.151
flat angles P-C4'-P energy: -35.199
tors. eta vs tors. theta energy: -98.438
Dist. restrs. and SS energy: 7.111 (S_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: 367
Temperature: 1.250000
Total energy: -1039.426359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.426359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.094678 (E_RNA)
where:
Base-Base interactions energy: -762.152
where: short stacking energy: -287.967
Base-Backbone interact. energy: -0.210
local terms energy: -290.731962
where:
bonds (distance) C4'-P energy: -62.450
bonds (distance) P-C4' energy: -54.208
flat angles C4'-P-C4' energy: -72.699
flat angles P-C4'-P energy: -32.884
tors. eta vs tors. theta energy: -68.491
Dist. restrs. and SS energy: 13.668 (S_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: 367
Temperature: 1.300000
Total energy: -1077.573757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.573757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.195437 (E_RNA)
where:
Base-Base interactions energy: -770.950
where: short stacking energy: -301.321
Base-Backbone interact. energy: 4.319
local terms energy: -315.564717
where:
bonds (distance) C4'-P energy: -65.571
bonds (distance) P-C4' energy: -53.483
flat angles C4'-P-C4' energy: -62.444
flat angles P-C4'-P energy: -47.928
tors. eta vs tors. theta energy: -86.138
Dist. restrs. and SS energy: 4.622 (S_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: -903.612758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.612758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.641850 (E_RNA)
where:
Base-Base interactions energy: -654.212
where: short stacking energy: -266.604
Base-Backbone interact. energy: 0.533
local terms energy: -266.962752
where:
bonds (distance) C4'-P energy: -58.391
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -70.271
flat angles P-C4'-P energy: -26.928
tors. eta vs tors. theta energy: -59.748
Dist. restrs. and SS energy: 17.029 (S_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: 368
Temperature: 0.900000
Total energy: -1375.106065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.106065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.703565 (E_RNA)
where:
Base-Base interactions energy: -977.291
where: short stacking energy: -410.403
Base-Backbone interact. energy: 1.265
local terms energy: -402.677919
where:
bonds (distance) C4'-P energy: -76.036
bonds (distance) P-C4' energy: -71.480
flat angles C4'-P-C4' energy: -82.081
flat angles P-C4'-P energy: -58.584
tors. eta vs tors. theta energy: -114.496
Dist. restrs. and SS energy: 3.598 (S_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: 368
Temperature: 0.950000
Total energy: -1365.191850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.191850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.345298 (E_RNA)
where:
Base-Base interactions energy: -956.936
where: short stacking energy: -396.886
Base-Backbone interact. energy: -1.772
local terms energy: -407.637257
where:
bonds (distance) C4'-P energy: -78.303
bonds (distance) P-C4' energy: -69.485
flat angles C4'-P-C4' energy: -86.404
flat angles P-C4'-P energy: -55.483
tors. eta vs tors. theta energy: -117.962
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: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1307.657985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.657985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.169613 (E_RNA)
where:
Base-Base interactions energy: -943.555
where: short stacking energy: -376.625
Base-Backbone interact. energy: -0.461
local terms energy: -365.153431
where:
bonds (distance) C4'-P energy: -66.271
bonds (distance) P-C4' energy: -68.404
flat angles C4'-P-C4' energy: -78.692
flat angles P-C4'-P energy: -50.762
tors. eta vs tors. theta energy: -101.026
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: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1267.547440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.547440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.728162 (E_RNA)
where:
Base-Base interactions energy: -918.927
where: short stacking energy: -357.981
Base-Backbone interact. energy: -1.245
local terms energy: -353.556830
where:
bonds (distance) C4'-P energy: -68.913
bonds (distance) P-C4' energy: -64.623
flat angles C4'-P-C4' energy: -79.197
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -93.451
Dist. restrs. and SS energy: 6.181 (S_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: 368
Temperature: 1.100000
Total energy: -1247.337249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.337249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.864432 (E_RNA)
where:
Base-Base interactions energy: -896.873
where: short stacking energy: -358.583
Base-Backbone interact. energy: 1.260
local terms energy: -356.251518
where:
bonds (distance) C4'-P energy: -72.920
bonds (distance) P-C4' energy: -52.247
flat angles C4'-P-C4' energy: -77.149
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -104.706
Dist. restrs. and SS energy: 4.527 (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: 10
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1166.546411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.546411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.506008 (E_RNA)
where:
Base-Base interactions energy: -828.871
where: short stacking energy: -325.165
Base-Backbone interact. energy: -3.075
local terms energy: -345.560629
where:
bonds (distance) C4'-P energy: -61.678
bonds (distance) P-C4' energy: -72.451
flat angles C4'-P-C4' energy: -70.151
flat angles P-C4'-P energy: -46.510
tors. eta vs tors. theta energy: -94.771
Dist. restrs. and SS energy: 10.960 (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: 368
Temperature: 1.200000
Total energy: -1112.068442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.068442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.172253 (E_RNA)
where:
Base-Base interactions energy: -795.013
where: short stacking energy: -326.902
Base-Backbone interact. energy: -1.827
local terms energy: -327.332761
where:
bonds (distance) C4'-P energy: -55.844
bonds (distance) P-C4' energy: -62.896
flat angles C4'-P-C4' energy: -77.831
flat angles P-C4'-P energy: -43.594
tors. eta vs tors. theta energy: -87.168
Dist. restrs. and SS energy: 12.104 (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: 368
Temperature: 1.250000
Total energy: -1015.889725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.889725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.659984 (E_RNA)
where:
Base-Base interactions energy: -748.860
where: short stacking energy: -293.470
Base-Backbone interact. energy: -0.277
local terms energy: -273.522983
where:
bonds (distance) C4'-P energy: -57.337
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -55.856
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -84.679
Dist. restrs. and SS energy: 6.770 (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: 2
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -1048.102599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.102599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.174088 (E_RNA)
where:
Base-Base interactions energy: -768.941
where: short stacking energy: -308.599
Base-Backbone interact. energy: 0.238
local terms energy: -284.470699
where:
bonds (distance) C4'-P energy: -48.930
bonds (distance) P-C4' energy: -47.901
flat angles C4'-P-C4' energy: -68.760
flat angles P-C4'-P energy: -42.292
tors. eta vs tors. theta energy: -76.589
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: 10, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -887.356246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.356246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.676976 (E_RNA)
where:
Base-Base interactions energy: -655.100
where: short stacking energy: -249.585
Base-Backbone interact. energy: 8.199
local terms energy: -258.776552
where:
bonds (distance) C4'-P energy: -49.965
bonds (distance) P-C4' energy: -47.467
flat angles C4'-P-C4' energy: -71.402
flat angles P-C4'-P energy: -28.765
tors. eta vs tors. theta energy: -61.179
Dist. restrs. and SS energy: 18.321 (S_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: 369
Temperature: 0.900000
Total energy: -1388.954828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.954828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.588421 (E_RNA)
where:
Base-Base interactions energy: -983.000
where: short stacking energy: -422.187
Base-Backbone interact. energy: -2.160
local terms energy: -407.428238
where:
bonds (distance) C4'-P energy: -73.596
bonds (distance) P-C4' energy: -77.332
flat angles C4'-P-C4' energy: -81.870
flat angles P-C4'-P energy: -54.984
tors. eta vs tors. theta energy: -119.646
Dist. restrs. and SS energy: 3.634 (S_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: 369
Temperature: 0.950000
Total energy: -1357.415632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.415632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.556385 (E_RNA)
where:
Base-Base interactions energy: -969.251
where: short stacking energy: -399.759
Base-Backbone interact. energy: -1.209
local terms energy: -389.096919
where:
bonds (distance) C4'-P energy: -64.127
bonds (distance) P-C4' energy: -68.499
flat angles C4'-P-C4' energy: -89.109
flat angles P-C4'-P energy: -54.335
tors. eta vs tors. theta energy: -113.027
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: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1315.150271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.150271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.848740 (E_RNA)
where:
Base-Base interactions energy: -950.926
where: short stacking energy: -367.008
Base-Backbone interact. energy: -4.029
local terms energy: -361.894215
where:
bonds (distance) C4'-P energy: -68.616
bonds (distance) P-C4' energy: -66.016
flat angles C4'-P-C4' energy: -73.475
flat angles P-C4'-P energy: -51.619
tors. eta vs tors. theta energy: -102.167
Dist. restrs. and SS energy: 1.698 (S_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: 369
Temperature: 1.050000
Total energy: -1271.591770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.591770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.729729 (E_RNA)
where:
Base-Base interactions energy: -894.698
where: short stacking energy: -379.285
Base-Backbone interact. energy: -2.406
local terms energy: -379.625315
where:
bonds (distance) C4'-P energy: -74.104
bonds (distance) P-C4' energy: -70.856
flat angles C4'-P-C4' energy: -73.402
flat angles P-C4'-P energy: -56.816
tors. eta vs tors. theta energy: -104.447
Dist. restrs. and SS energy: 5.138 (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: 6
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1231.979944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.979944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.160386 (E_RNA)
where:
Base-Base interactions energy: -892.024
where: short stacking energy: -345.618
Base-Backbone interact. energy: -2.766
local terms energy: -342.370551
where:
bonds (distance) C4'-P energy: -56.991
bonds (distance) P-C4' energy: -56.725
flat angles C4'-P-C4' energy: -79.548
flat angles P-C4'-P energy: -54.060
tors. eta vs tors. theta energy: -95.047
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: 6, replica: 9
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1133.007550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.007550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.189225 (E_RNA)
where:
Base-Base interactions energy: -809.868
where: short stacking energy: -328.018
Base-Backbone interact. energy: -0.059
local terms energy: -333.262362
where:
bonds (distance) C4'-P energy: -63.028
bonds (distance) P-C4' energy: -60.663
flat angles C4'-P-C4' energy: -75.061
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -90.799
Dist. restrs. and SS energy: 10.182 (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: 10
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1135.586930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.586930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.354853 (E_RNA)
where:
Base-Base interactions energy: -832.115
where: short stacking energy: -323.651
Base-Backbone interact. energy: -1.547
local terms energy: -308.692521
where:
bonds (distance) C4'-P energy: -45.309
bonds (distance) P-C4' energy: -62.519
flat angles C4'-P-C4' energy: -69.500
flat angles P-C4'-P energy: -46.818
tors. eta vs tors. theta energy: -84.546
Dist. restrs. and SS energy: 6.768 (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: 1
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1024.355582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.355582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.448690 (E_RNA)
where:
Base-Base interactions energy: -726.429
where: short stacking energy: -285.040
Base-Backbone interact. energy: -0.319
local terms energy: -303.700833
where:
bonds (distance) C4'-P energy: -54.435
bonds (distance) P-C4' energy: -64.560
flat angles C4'-P-C4' energy: -73.841
flat angles P-C4'-P energy: -35.839
tors. eta vs tors. theta energy: -75.025
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: 2
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1037.567894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.567894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.712038 (E_RNA)
where:
Base-Base interactions energy: -744.456
where: short stacking energy: -303.613
Base-Backbone interact. energy: 4.390
local terms energy: -307.646705
where:
bonds (distance) C4'-P energy: -62.920
bonds (distance) P-C4' energy: -60.607
flat angles C4'-P-C4' energy: -66.993
flat angles P-C4'-P energy: -43.410
tors. eta vs tors. theta energy: -73.717
Dist. restrs. and SS energy: 10.144 (S_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: -895.855650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.855650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.328121 (E_RNA)
where:
Base-Base interactions energy: -646.366
where: short stacking energy: -245.191
Base-Backbone interact. energy: -0.876
local terms energy: -268.086180
where:
bonds (distance) C4'-P energy: -56.309
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -54.549
flat angles P-C4'-P energy: -32.572
tors. eta vs tors. theta energy: -67.150
Dist. restrs. and SS energy: 19.472 (S_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: 370
Temperature: 0.900000
Total energy: -1375.963053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.963053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.781403 (E_RNA)
where:
Base-Base interactions energy: -1002.965
where: short stacking energy: -422.597
Base-Backbone interact. energy: -1.006
local terms energy: -375.809788
where:
bonds (distance) C4'-P energy: -57.623
bonds (distance) P-C4' energy: -76.551
flat angles C4'-P-C4' energy: -76.037
flat angles P-C4'-P energy: -52.484
tors. eta vs tors. theta energy: -113.115
Dist. restrs. and SS energy: 3.818 (S_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: 370
Temperature: 0.950000
Total energy: -1364.750679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.750679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.671019 (E_RNA)
where:
Base-Base interactions energy: -976.117
where: short stacking energy: -406.426
Base-Backbone interact. energy: 0.328
local terms energy: -390.882170
where:
bonds (distance) C4'-P energy: -67.571
bonds (distance) P-C4' energy: -69.543
flat angles C4'-P-C4' energy: -79.519
flat angles P-C4'-P energy: -51.923
tors. eta vs tors. theta energy: -122.326
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: 3, replica: 7
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1322.886081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.886081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.983229 (E_RNA)
where:
Base-Base interactions energy: -942.183
where: short stacking energy: -393.267
Base-Backbone interact. energy: -1.841
local terms energy: -382.959147
where:
bonds (distance) C4'-P energy: -67.353
bonds (distance) P-C4' energy: -70.746
flat angles C4'-P-C4' energy: -80.291
flat angles P-C4'-P energy: -52.281
tors. eta vs tors. theta energy: -112.288
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: 4, replica: 4
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1261.681704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.681704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.216209 (E_RNA)
where:
Base-Base interactions energy: -923.079
where: short stacking energy: -386.671
Base-Backbone interact. energy: -2.083
local terms energy: -340.054164
where:
bonds (distance) C4'-P energy: -49.775
bonds (distance) P-C4' energy: -55.155
flat angles C4'-P-C4' energy: -70.120
flat angles P-C4'-P energy: -54.019
tors. eta vs tors. theta energy: -110.986
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: 5, replica: 6
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1245.635451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.207419 (E_RNA)
where:
Base-Base interactions energy: -918.543
where: short stacking energy: -349.304
Base-Backbone interact. energy: -0.900
local terms energy: -330.764444
where:
bonds (distance) C4'-P energy: -53.884
bonds (distance) P-C4' energy: -59.854
flat angles C4'-P-C4' energy: -69.053
flat angles P-C4'-P energy: -48.962
tors. eta vs tors. theta energy: -99.011
Dist. restrs. and SS energy: 4.572 (S_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: 370
Temperature: 1.150000
Total energy: -1125.053111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.030882 (E_RNA)
where:
Base-Base interactions energy: -816.276
where: short stacking energy: -319.118
Base-Backbone interact. energy: -2.279
local terms energy: -320.476533
where:
bonds (distance) C4'-P energy: -67.042
bonds (distance) P-C4' energy: -58.866
flat angles C4'-P-C4' energy: -69.961
flat angles P-C4'-P energy: -37.584
tors. eta vs tors. theta energy: -87.023
Dist. restrs. and SS energy: 13.978 (S_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: 370
Temperature: 1.200000
Total energy: -1191.453850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.453850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.118580 (E_RNA)
where:
Base-Base interactions energy: -881.773
where: short stacking energy: -339.388
Base-Backbone interact. energy: 2.714
local terms energy: -320.059195
where:
bonds (distance) C4'-P energy: -50.359
bonds (distance) P-C4' energy: -63.143
flat angles C4'-P-C4' energy: -66.084
flat angles P-C4'-P energy: -44.249
tors. eta vs tors. theta energy: -96.225
Dist. restrs. and SS energy: 7.665 (S_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: 370
Temperature: 1.250000
Total energy: -1068.876784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.876784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.045990 (E_RNA)
where:
Base-Base interactions energy: -771.007
where: short stacking energy: -311.232
Base-Backbone interact. energy: 0.035
local terms energy: -305.073952
where:
bonds (distance) C4'-P energy: -54.214
bonds (distance) P-C4' energy: -60.110
flat angles C4'-P-C4' energy: -67.276
flat angles P-C4'-P energy: -36.267
tors. eta vs tors. theta energy: -87.207
Dist. restrs. and SS energy: 7.169 (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: 2
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -1007.679942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.679942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.590985 (E_RNA)
where:
Base-Base interactions energy: -740.993
where: short stacking energy: -274.607
Base-Backbone interact. energy: 0.543
local terms energy: -275.140614
where:
bonds (distance) C4'-P energy: -62.409
bonds (distance) P-C4' energy: -55.980
flat angles C4'-P-C4' energy: -54.237
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -63.050
Dist. restrs. and SS energy: 7.911 (S_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: -950.338178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.338178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.356283 (E_RNA)
where:
Base-Base interactions energy: -685.923
where: short stacking energy: -253.484
Base-Backbone interact. energy: 4.271
local terms energy: -278.704863
where:
bonds (distance) C4'-P energy: -65.264
bonds (distance) P-C4' energy: -57.388
flat angles C4'-P-C4' energy: -63.784
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -69.255
Dist. restrs. and SS energy: 10.018 (S_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: 371
Temperature: 0.900000
Total energy: -1356.498957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.498957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.652791 (E_RNA)
where:
Base-Base interactions energy: -965.844
where: short stacking energy: -406.010
Base-Backbone interact. energy: -0.274
local terms energy: -393.534668
where:
bonds (distance) C4'-P energy: -63.527
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -78.236
flat angles P-C4'-P energy: -63.089
tors. eta vs tors. theta energy: -121.899
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: 2, replica: 5
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1365.986538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.986538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.263497 (E_RNA)
where:
Base-Base interactions energy: -991.206
where: short stacking energy: -408.702
Base-Backbone interact. energy: -1.690
local terms energy: -376.367981
where:
bonds (distance) C4'-P energy: -63.782
bonds (distance) P-C4' energy: -70.825
flat angles C4'-P-C4' energy: -79.590
flat angles P-C4'-P energy: -51.773
tors. eta vs tors. theta energy: -110.398
Dist. restrs. and SS energy: 3.277 (S_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: -1315.468447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.468447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.354921 (E_RNA)
where:
Base-Base interactions energy: -930.755
where: short stacking energy: -367.040
Base-Backbone interact. energy: 0.046
local terms energy: -386.645849
where:
bonds (distance) C4'-P energy: -64.088
bonds (distance) P-C4' energy: -80.486
flat angles C4'-P-C4' energy: -80.254
flat angles P-C4'-P energy: -50.985
tors. eta vs tors. theta energy: -110.833
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: 4, replica: 4
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1262.546035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.546035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.727393 (E_RNA)
where:
Base-Base interactions energy: -927.611
where: short stacking energy: -364.100
Base-Backbone interact. energy: -3.257
local terms energy: -336.858631
where:
bonds (distance) C4'-P energy: -59.529
bonds (distance) P-C4' energy: -56.613
flat angles C4'-P-C4' energy: -69.213
flat angles P-C4'-P energy: -45.370
tors. eta vs tors. theta energy: -106.134
Dist. restrs. and SS energy: 5.181 (S_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: 371
Temperature: 1.100000
Total energy: -1236.793157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.793157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.680583 (E_RNA)
where:
Base-Base interactions energy: -897.494
where: short stacking energy: -360.503
Base-Backbone interact. energy: -0.853
local terms energy: -346.333018
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -72.090
flat angles C4'-P-C4' energy: -71.203
flat angles P-C4'-P energy: -50.051
tors. eta vs tors. theta energy: -94.710
Dist. restrs. and SS energy: 7.887 (S_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: 371
Temperature: 1.150000
Total energy: -1189.444940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.444940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.242686 (E_RNA)
where:
Base-Base interactions energy: -858.178
where: short stacking energy: -328.384
Base-Backbone interact. energy: 2.486
local terms energy: -339.550171
where:
bonds (distance) C4'-P energy: -69.896
bonds (distance) P-C4' energy: -68.500
flat angles C4'-P-C4' energy: -70.963
flat angles P-C4'-P energy: -46.595
tors. eta vs tors. theta energy: -83.597
Dist. restrs. and SS energy: 5.798 (S_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: 371
Temperature: 1.200000
Total energy: -1129.961304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.540741 (E_RNA)
where:
Base-Base interactions energy: -819.913
where: short stacking energy: -319.130
Base-Backbone interact. energy: -1.435
local terms energy: -319.192122
where:
bonds (distance) C4'-P energy: -56.213
bonds (distance) P-C4' energy: -59.761
flat angles C4'-P-C4' energy: -70.366
flat angles P-C4'-P energy: -46.405
tors. eta vs tors. theta energy: -86.446
Dist. restrs. and SS energy: 10.579 (S_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: 371
Temperature: 1.250000
Total energy: -1082.244419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.244419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.998328 (E_RNA)
where:
Base-Base interactions energy: -779.553
where: short stacking energy: -313.864
Base-Backbone interact. energy: -2.259
local terms energy: -306.186243
where:
bonds (distance) C4'-P energy: -60.347
bonds (distance) P-C4' energy: -59.022
flat angles C4'-P-C4' energy: -64.695
flat angles P-C4'-P energy: -36.378
tors. eta vs tors. theta energy: -85.744
Dist. restrs. and SS energy: 5.754 (S_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: 371
Temperature: 1.300000
Total energy: -1030.086413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.086413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.786058 (E_RNA)
where:
Base-Base interactions energy: -773.933
where: short stacking energy: -291.000
Base-Backbone interact. energy: 0.077
local terms energy: -260.929769
where:
bonds (distance) C4'-P energy: -51.522
bonds (distance) P-C4' energy: -45.131
flat angles C4'-P-C4' energy: -58.542
flat angles P-C4'-P energy: -34.115
tors. eta vs tors. theta energy: -71.620
Dist. restrs. and SS energy: 4.700 (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: 371
Temperature: 1.350000
Total energy: -908.763926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.763926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.569183 (E_RNA)
where:
Base-Base interactions energy: -638.942
where: short stacking energy: -243.012
Base-Backbone interact. energy: 4.356
local terms energy: -289.982855
where:
bonds (distance) C4'-P energy: -57.034
bonds (distance) P-C4' energy: -64.729
flat angles C4'-P-C4' energy: -65.642
flat angles P-C4'-P energy: -28.884
tors. eta vs tors. theta energy: -73.693
Dist. restrs. and SS energy: 15.805 (S_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: 372
Temperature: 0.900000
Total energy: -1354.016175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.016175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.108441 (E_RNA)
where:
Base-Base interactions energy: -967.044
where: short stacking energy: -401.641
Base-Backbone interact. energy: -1.972
local terms energy: -391.091942
where:
bonds (distance) C4'-P energy: -63.422
bonds (distance) P-C4' energy: -73.191
flat angles C4'-P-C4' energy: -76.617
flat angles P-C4'-P energy: -63.818
tors. eta vs tors. theta energy: -114.044
Dist. restrs. and SS energy: 6.092 (S_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: 372
Temperature: 0.950000
Total energy: -1368.860101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.860101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.954800 (E_RNA)
where:
Base-Base interactions energy: -974.236
where: short stacking energy: -394.189
Base-Backbone interact. energy: 0.540
local terms energy: -396.258963
where:
bonds (distance) C4'-P energy: -65.747
bonds (distance) P-C4' energy: -66.034
flat angles C4'-P-C4' energy: -86.550
flat angles P-C4'-P energy: -60.676
tors. eta vs tors. theta energy: -117.253
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: 7
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1313.995260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.995260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.478240 (E_RNA)
where:
Base-Base interactions energy: -944.792
where: short stacking energy: -366.247
Base-Backbone interact. energy: 0.651
local terms energy: -373.336689
where:
bonds (distance) C4'-P energy: -76.168
bonds (distance) P-C4' energy: -57.817
flat angles C4'-P-C4' energy: -84.908
flat angles P-C4'-P energy: -52.453
tors. eta vs tors. theta energy: -101.991
Dist. restrs. and SS energy: 3.483 (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: 4
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1253.669330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.669330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.369953 (E_RNA)
where:
Base-Base interactions energy: -895.796
where: short stacking energy: -357.657
Base-Backbone interact. energy: -1.777
local terms energy: -359.797529
where:
bonds (distance) C4'-P energy: -65.089
bonds (distance) P-C4' energy: -73.186
flat angles C4'-P-C4' energy: -75.674
flat angles P-C4'-P energy: -40.853
tors. eta vs tors. theta energy: -104.994
Dist. restrs. and SS energy: 3.701 (S_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: 372
Temperature: 1.100000
Total energy: -1245.124007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.124007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.271966 (E_RNA)
where:
Base-Base interactions energy: -894.343
where: short stacking energy: -339.406
Base-Backbone interact. energy: -0.877
local terms energy: -355.052468
where:
bonds (distance) C4'-P energy: -62.370
bonds (distance) P-C4' energy: -58.234
flat angles C4'-P-C4' energy: -81.535
flat angles P-C4'-P energy: -56.808
tors. eta vs tors. theta energy: -96.106
Dist. restrs. and SS energy: 5.148 (S_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: 372
Temperature: 1.150000
Total energy: -1225.551355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.551355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.663776 (E_RNA)
where:
Base-Base interactions energy: -888.701
where: short stacking energy: -342.026
Base-Backbone interact. energy: 0.209
local terms energy: -343.171311
where:
bonds (distance) C4'-P energy: -67.398
bonds (distance) P-C4' energy: -55.891
flat angles C4'-P-C4' energy: -74.821
flat angles P-C4'-P energy: -50.300
tors. eta vs tors. theta energy: -94.762
Dist. restrs. and SS energy: 6.112 (S_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: 372
Temperature: 1.200000
Total energy: -1113.074382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.074382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.857272 (E_RNA)
where:
Base-Base interactions energy: -781.770
where: short stacking energy: -330.992
Base-Backbone interact. energy: -1.042
local terms energy: -336.045374
where:
bonds (distance) C4'-P energy: -59.723
bonds (distance) P-C4' energy: -72.499
flat angles C4'-P-C4' energy: -70.860
flat angles P-C4'-P energy: -48.818
tors. eta vs tors. theta energy: -84.145
Dist. restrs. and SS energy: 5.783 (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: 9
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -1075.745270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.745270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.613083 (E_RNA)
where:
Base-Base interactions energy: -768.384
where: short stacking energy: -331.958
Base-Backbone interact. energy: -0.568
local terms energy: -315.661348
where:
bonds (distance) C4'-P energy: -51.198
bonds (distance) P-C4' energy: -65.676
flat angles C4'-P-C4' energy: -71.561
flat angles P-C4'-P energy: -35.805
tors. eta vs tors. theta energy: -91.421
Dist. restrs. and SS energy: 8.868 (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: 3
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -962.561811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.561811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.651735 (E_RNA)
where:
Base-Base interactions energy: -689.461
where: short stacking energy: -268.646
Base-Backbone interact. energy: 1.523
local terms energy: -289.713592
where:
bonds (distance) C4'-P energy: -55.194
bonds (distance) P-C4' energy: -62.276
flat angles C4'-P-C4' energy: -64.653
flat angles P-C4'-P energy: -39.988
tors. eta vs tors. theta energy: -67.603
Dist. restrs. and SS energy: 15.090 (S_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: 372
Temperature: 1.350000
Total energy: -1008.211025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.211025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.607580 (E_RNA)
where:
Base-Base interactions energy: -757.518
where: short stacking energy: -298.974
Base-Backbone interact. energy: 6.340
local terms energy: -270.430217
where:
bonds (distance) C4'-P energy: -54.076
bonds (distance) P-C4' energy: -36.984
flat angles C4'-P-C4' energy: -69.359
flat angles P-C4'-P energy: -36.186
tors. eta vs tors. theta energy: -73.826
Dist. restrs. and SS energy: 13.397 (S_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: 373
Temperature: 0.900000
Total energy: -1360.064170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.064170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.314638 (E_RNA)
where:
Base-Base interactions energy: -958.475
where: short stacking energy: -419.057
Base-Backbone interact. energy: -0.324
local terms energy: -405.515516
where:
bonds (distance) C4'-P energy: -68.239
bonds (distance) P-C4' energy: -76.279
flat angles C4'-P-C4' energy: -86.260
flat angles P-C4'-P energy: -60.103
tors. eta vs tors. theta energy: -114.636
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: 2, replica: 5
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1361.630947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.630947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.397956 (E_RNA)
where:
Base-Base interactions energy: -966.243
where: short stacking energy: -410.232
Base-Backbone interact. energy: -1.192
local terms energy: -395.963339
where:
bonds (distance) C4'-P energy: -66.930
bonds (distance) P-C4' energy: -72.304
flat angles C4'-P-C4' energy: -78.822
flat angles P-C4'-P energy: -57.861
tors. eta vs tors. theta energy: -120.046
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: 3, replica: 7
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1331.861634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.861634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.968562 (E_RNA)
where:
Base-Base interactions energy: -965.491
where: short stacking energy: -372.558
Base-Backbone interact. energy: -0.013
local terms energy: -368.464995
where:
bonds (distance) C4'-P energy: -57.495
bonds (distance) P-C4' energy: -73.775
flat angles C4'-P-C4' energy: -83.163
flat angles P-C4'-P energy: -50.332
tors. eta vs tors. theta energy: -103.700
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: 4, replica: 6
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1281.783221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.452361 (E_RNA)
where:
Base-Base interactions energy: -922.670
where: short stacking energy: -369.837
Base-Backbone interact. energy: -1.325
local terms energy: -363.457223
where:
bonds (distance) C4'-P energy: -73.377
bonds (distance) P-C4' energy: -58.463
flat angles C4'-P-C4' energy: -75.245
flat angles P-C4'-P energy: -57.456
tors. eta vs tors. theta energy: -98.916
Dist. restrs. and SS energy: 5.669 (S_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: 373
Temperature: 1.100000
Total energy: -1246.367167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.367167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.539252 (E_RNA)
where:
Base-Base interactions energy: -890.619
where: short stacking energy: -360.065
Base-Backbone interact. energy: -0.985
local terms energy: -357.935345
where:
bonds (distance) C4'-P energy: -66.163
bonds (distance) P-C4' energy: -59.032
flat angles C4'-P-C4' energy: -79.610
flat angles P-C4'-P energy: -49.102
tors. eta vs tors. theta energy: -104.027
Dist. restrs. and SS energy: 3.172 (S_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: 373
Temperature: 1.150000
Total energy: -1121.323321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.323321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.353221 (E_RNA)
where:
Base-Base interactions energy: -811.911
where: short stacking energy: -320.500
Base-Backbone interact. energy: -1.015
local terms energy: -316.427154
where:
bonds (distance) C4'-P energy: -40.272
bonds (distance) P-C4' energy: -65.268
flat angles C4'-P-C4' energy: -74.939
flat angles P-C4'-P energy: -44.215
tors. eta vs tors. theta energy: -91.733
Dist. restrs. and SS energy: 8.030 (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: 373
Temperature: 1.200000
Total energy: -1190.701623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.701623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.313464 (E_RNA)
where:
Base-Base interactions energy: -868.042
where: short stacking energy: -339.409
Base-Backbone interact. energy: -3.606
local terms energy: -327.665911
where:
bonds (distance) C4'-P energy: -56.544
bonds (distance) P-C4' energy: -61.214
flat angles C4'-P-C4' energy: -71.513
flat angles P-C4'-P energy: -41.972
tors. eta vs tors. theta energy: -96.422
Dist. restrs. and SS energy: 8.612 (S_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: 373
Temperature: 1.250000
Total energy: -1119.764796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.764796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.355091 (E_RNA)
where:
Base-Base interactions energy: -780.415
where: short stacking energy: -322.007
Base-Backbone interact. energy: -0.562
local terms energy: -348.378035
where:
bonds (distance) C4'-P energy: -63.671
bonds (distance) P-C4' energy: -67.325
flat angles C4'-P-C4' energy: -78.250
flat angles P-C4'-P energy: -52.015
tors. eta vs tors. theta energy: -87.116
Dist. restrs. and SS energy: 9.590 (S_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: 373
Temperature: 1.300000
Total energy: -959.766476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.766476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.546762 (E_RNA)
where:
Base-Base interactions energy: -702.512
where: short stacking energy: -271.612
Base-Backbone interact. energy: -3.128
local terms energy: -269.906451
where:
bonds (distance) C4'-P energy: -53.281
bonds (distance) P-C4' energy: -51.843
flat angles C4'-P-C4' energy: -58.343
flat angles P-C4'-P energy: -41.328
tors. eta vs tors. theta energy: -65.111
Dist. restrs. and SS energy: 15.780 (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: 2
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -1039.315357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.315357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.339256 (E_RNA)
where:
Base-Base interactions energy: -761.376
where: short stacking energy: -285.641
Base-Backbone interact. energy: -1.588
local terms energy: -281.374799
where:
bonds (distance) C4'-P energy: -55.625
bonds (distance) P-C4' energy: -60.549
flat angles C4'-P-C4' energy: -60.754
flat angles P-C4'-P energy: -35.085
tors. eta vs tors. theta energy: -69.362
Dist. restrs. and SS energy: 5.024 (S_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: -1386.924000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.924000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.359217 (E_RNA)
where:
Base-Base interactions energy: -982.894
where: short stacking energy: -411.140
Base-Backbone interact. energy: 0.446
local terms energy: -405.911086
where:
bonds (distance) C4'-P energy: -73.352
bonds (distance) P-C4' energy: -70.438
flat angles C4'-P-C4' energy: -85.023
flat angles P-C4'-P energy: -60.903
tors. eta vs tors. theta energy: -116.195
Dist. restrs. and SS energy: 1.435 (S_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: 374
Temperature: 0.950000
Total energy: -1321.532684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.532684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.715128 (E_RNA)
where:
Base-Base interactions energy: -947.294
where: short stacking energy: -409.404
Base-Backbone interact. energy: -0.588
local terms energy: -377.833604
where:
bonds (distance) C4'-P energy: -64.400
bonds (distance) P-C4' energy: -69.220
flat angles C4'-P-C4' energy: -81.785
flat angles P-C4'-P energy: -53.253
tors. eta vs tors. theta energy: -109.176
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: 3, replica: 7
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1340.210432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.210432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.882864 (E_RNA)
where:
Base-Base interactions energy: -959.536
where: short stacking energy: -381.429
Base-Backbone interact. energy: -1.275
local terms energy: -382.072640
where:
bonds (distance) C4'-P energy: -66.787
bonds (distance) P-C4' energy: -67.056
flat angles C4'-P-C4' energy: -83.038
flat angles P-C4'-P energy: -57.915
tors. eta vs tors. theta energy: -107.277
Dist. restrs. and SS energy: 2.672 (S_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: 374
Temperature: 1.050000
Total energy: -1280.400614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.400614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.445211 (E_RNA)
where:
Base-Base interactions energy: -925.409
where: short stacking energy: -368.806
Base-Backbone interact. energy: -1.438
local terms energy: -359.598661
where:
bonds (distance) C4'-P energy: -56.037
bonds (distance) P-C4' energy: -72.603
flat angles C4'-P-C4' energy: -78.596
flat angles P-C4'-P energy: -55.418
tors. eta vs tors. theta energy: -96.944
Dist. restrs. and SS energy: 6.045 (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: 4
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1262.155122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.155122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.889286 (E_RNA)
where:
Base-Base interactions energy: -895.261
where: short stacking energy: -369.605
Base-Backbone interact. energy: 0.157
local terms energy: -371.785243
where:
bonds (distance) C4'-P energy: -56.551
bonds (distance) P-C4' energy: -75.831
flat angles C4'-P-C4' energy: -89.127
flat angles P-C4'-P energy: -46.514
tors. eta vs tors. theta energy: -103.762
Dist. restrs. and SS energy: 4.734 (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: 1
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1182.627302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.627302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.871728 (E_RNA)
where:
Base-Base interactions energy: -832.097
where: short stacking energy: -326.365
Base-Backbone interact. energy: -3.158
local terms energy: -352.617138
where:
bonds (distance) C4'-P energy: -69.172
bonds (distance) P-C4' energy: -70.421
flat angles C4'-P-C4' energy: -76.734
flat angles P-C4'-P energy: -53.962
tors. eta vs tors. theta energy: -82.328
Dist. restrs. and SS energy: 5.244 (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: 10
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1175.031757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.031757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.705808 (E_RNA)
where:
Base-Base interactions energy: -848.538
where: short stacking energy: -324.513
Base-Backbone interact. energy: 7.459
local terms energy: -337.626976
where:
bonds (distance) C4'-P energy: -57.112
bonds (distance) P-C4' energy: -71.323
flat angles C4'-P-C4' energy: -62.627
flat angles P-C4'-P energy: -56.016
tors. eta vs tors. theta energy: -90.549
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: 8, replica: 9
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -1092.260578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.260578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.442330 (E_RNA)
where:
Base-Base interactions energy: -773.788
where: short stacking energy: -304.338
Base-Backbone interact. energy: -0.968
local terms energy: -327.685894
where:
bonds (distance) C4'-P energy: -55.296
bonds (distance) P-C4' energy: -59.848
flat angles C4'-P-C4' energy: -84.718
flat angles P-C4'-P energy: -38.598
tors. eta vs tors. theta energy: -89.225
Dist. restrs. and SS energy: 10.182 (S_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: 374
Temperature: 1.300000
Total energy: -1037.191856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.191856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.695991 (E_RNA)
where:
Base-Base interactions energy: -762.327
where: short stacking energy: -293.060
Base-Backbone interact. energy: -1.159
local terms energy: -282.210754
where:
bonds (distance) C4'-P energy: -60.720
bonds (distance) P-C4' energy: -52.135
flat angles C4'-P-C4' energy: -58.595
flat angles P-C4'-P energy: -29.931
tors. eta vs tors. theta energy: -80.830
Dist. restrs. and SS energy: 8.504 (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: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -910.681952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.681952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.176296 (E_RNA)
where:
Base-Base interactions energy: -648.929
where: short stacking energy: -268.597
Base-Backbone interact. energy: -1.939
local terms energy: -292.308234
where:
bonds (distance) C4'-P energy: -54.194
bonds (distance) P-C4' energy: -55.746
flat angles C4'-P-C4' energy: -71.610
flat angles P-C4'-P energy: -38.189
tors. eta vs tors. theta energy: -72.569
Dist. restrs. and SS energy: 32.494 (S_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: -1397.858238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.858238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.216099 (E_RNA)
where:
Base-Base interactions energy: -990.430
where: short stacking energy: -415.859
Base-Backbone interact. energy: -0.522
local terms energy: -409.264119
where:
bonds (distance) C4'-P energy: -71.325
bonds (distance) P-C4' energy: -70.770
flat angles C4'-P-C4' energy: -85.242
flat angles P-C4'-P energy: -62.081
tors. eta vs tors. theta energy: -119.846
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: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1329.349215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.349215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.844517 (E_RNA)
where:
Base-Base interactions energy: -956.094
where: short stacking energy: -416.137
Base-Backbone interact. energy: -0.900
local terms energy: -375.850304
where:
bonds (distance) C4'-P energy: -70.213
bonds (distance) P-C4' energy: -67.079
flat angles C4'-P-C4' energy: -74.636
flat angles P-C4'-P energy: -48.539
tors. eta vs tors. theta energy: -115.383
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: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1315.639417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.639417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.716318 (E_RNA)
where:
Base-Base interactions energy: -944.772
where: short stacking energy: -377.943
Base-Backbone interact. energy: -1.954
local terms energy: -370.990437
where:
bonds (distance) C4'-P energy: -60.837
bonds (distance) P-C4' energy: -65.938
flat angles C4'-P-C4' energy: -86.246
flat angles P-C4'-P energy: -51.399
tors. eta vs tors. theta energy: -106.570
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: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1292.657911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.657911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.722692 (E_RNA)
where:
Base-Base interactions energy: -932.554
where: short stacking energy: -362.965
Base-Backbone interact. energy: -0.592
local terms energy: -363.576814
where:
bonds (distance) C4'-P energy: -55.315
bonds (distance) P-C4' energy: -69.272
flat angles C4'-P-C4' energy: -83.386
flat angles P-C4'-P energy: -54.668
tors. eta vs tors. theta energy: -100.936
Dist. restrs. and SS energy: 4.065 (S_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: 375
Temperature: 1.100000
Total energy: -1229.474109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.474109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.220793 (E_RNA)
where:
Base-Base interactions energy: -900.544
where: short stacking energy: -343.037
Base-Backbone interact. energy: -0.953
local terms energy: -334.723065
where:
bonds (distance) C4'-P energy: -55.394
bonds (distance) P-C4' energy: -69.508
flat angles C4'-P-C4' energy: -73.640
flat angles P-C4'-P energy: -40.857
tors. eta vs tors. theta energy: -95.324
Dist. restrs. and SS energy: 6.747 (S_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: 375
Temperature: 1.150000
Total energy: -1189.794338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.794338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.835676 (E_RNA)
where:
Base-Base interactions energy: -877.283
where: short stacking energy: -348.077
Base-Backbone interact. energy: 2.811
local terms energy: -322.363357
where:
bonds (distance) C4'-P energy: -60.109
bonds (distance) P-C4' energy: -66.779
flat angles C4'-P-C4' energy: -73.187
flat angles P-C4'-P energy: -38.543
tors. eta vs tors. theta energy: -83.746
Dist. restrs. and SS energy: 7.041 (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: 1
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -1151.747273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.747273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.008713 (E_RNA)
where:
Base-Base interactions energy: -827.625
where: short stacking energy: -318.400
Base-Backbone interact. energy: -1.775
local terms energy: -328.608907
where:
bonds (distance) C4'-P energy: -59.097
bonds (distance) P-C4' energy: -60.495
flat angles C4'-P-C4' energy: -76.789
flat angles P-C4'-P energy: -50.797
tors. eta vs tors. theta energy: -81.430
Dist. restrs. and SS energy: 6.261 (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: 9
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -1087.848512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.848512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.489491 (E_RNA)
where:
Base-Base interactions energy: -782.953
where: short stacking energy: -310.538
Base-Backbone interact. energy: 1.222
local terms energy: -312.758751
where:
bonds (distance) C4'-P energy: -51.031
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -67.935
flat angles P-C4'-P energy: -44.520
tors. eta vs tors. theta energy: -87.053
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: 9, replica: 2
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -1038.896994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.896994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.658197 (E_RNA)
where:
Base-Base interactions energy: -749.803
where: short stacking energy: -306.589
Base-Backbone interact. energy: -1.125
local terms energy: -296.730278
where:
bonds (distance) C4'-P energy: -57.467
bonds (distance) P-C4' energy: -62.756
flat angles C4'-P-C4' energy: -56.118
flat angles P-C4'-P energy: -45.523
tors. eta vs tors. theta energy: -74.866
Dist. restrs. and SS energy: 8.761 (S_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: 375
Temperature: 1.350000
Total energy: -925.651103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.651103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.656443 (E_RNA)
where:
Base-Base interactions energy: -662.670
where: short stacking energy: -250.630
Base-Backbone interact. energy: -1.289
local terms energy: -286.696706
where:
bonds (distance) C4'-P energy: -54.106
bonds (distance) P-C4' energy: -60.888
flat angles C4'-P-C4' energy: -69.465
flat angles P-C4'-P energy: -28.631
tors. eta vs tors. theta energy: -73.607
Dist. restrs. and SS energy: 25.005 (S_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: 376
Temperature: 0.900000
Total energy: -1365.734014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.375860 (E_RNA)
where:
Base-Base interactions energy: -975.669
where: short stacking energy: -423.343
Base-Backbone interact. energy: -0.940
local terms energy: -391.766127
where:
bonds (distance) C4'-P energy: -72.469
bonds (distance) P-C4' energy: -74.073
flat angles C4'-P-C4' energy: -81.966
flat angles P-C4'-P energy: -53.369
tors. eta vs tors. theta energy: -109.890
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: 2, replica: 5
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1371.266522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.266522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.269378 (E_RNA)
where:
Base-Base interactions energy: -973.535
where: short stacking energy: -426.227
Base-Backbone interact. energy: -1.982
local terms energy: -400.751729
where:
bonds (distance) C4'-P energy: -62.718
bonds (distance) P-C4' energy: -67.758
flat angles C4'-P-C4' energy: -82.827
flat angles P-C4'-P energy: -60.954
tors. eta vs tors. theta energy: -126.495
Dist. restrs. and SS energy: 5.003 (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: 4
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1292.750508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.057961 (E_RNA)
where:
Base-Base interactions energy: -931.271
where: short stacking energy: -369.034
Base-Backbone interact. energy: -1.976
local terms energy: -362.811308
where:
bonds (distance) C4'-P energy: -66.681
bonds (distance) P-C4' energy: -69.757
flat angles C4'-P-C4' energy: -78.345
flat angles P-C4'-P energy: -49.404
tors. eta vs tors. theta energy: -98.624
Dist. restrs. and SS energy: 3.307 (S_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: -1261.672645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.672645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.600242 (E_RNA)
where:
Base-Base interactions energy: -911.643
where: short stacking energy: -350.160
Base-Backbone interact. energy: -1.271
local terms energy: -351.685948
where:
bonds (distance) C4'-P energy: -65.273
bonds (distance) P-C4' energy: -66.760
flat angles C4'-P-C4' energy: -67.417
flat angles P-C4'-P energy: -48.293
tors. eta vs tors. theta energy: -103.943
Dist. restrs. and SS energy: 2.928 (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: 10
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1235.489285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.489285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.133456 (E_RNA)
where:
Base-Base interactions energy: -893.451
where: short stacking energy: -338.834
Base-Backbone interact. energy: -1.470
local terms energy: -347.212720
where:
bonds (distance) C4'-P energy: -73.247
bonds (distance) P-C4' energy: -63.750
flat angles C4'-P-C4' energy: -66.328
flat angles P-C4'-P energy: -49.515
tors. eta vs tors. theta energy: -94.373
Dist. restrs. and SS energy: 6.644 (S_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: 376
Temperature: 1.150000
Total energy: -1200.005031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.005031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.362521 (E_RNA)
where:
Base-Base interactions energy: -872.154
where: short stacking energy: -357.195
Base-Backbone interact. energy: -1.412
local terms energy: -332.796721
where:
bonds (distance) C4'-P energy: -61.558
bonds (distance) P-C4' energy: -65.355
flat angles C4'-P-C4' energy: -69.374
flat angles P-C4'-P energy: -43.858
tors. eta vs tors. theta energy: -92.651
Dist. restrs. and SS energy: 6.357 (S_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: 376
Temperature: 1.200000
Total energy: -1136.947942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.947942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.986052 (E_RNA)
where:
Base-Base interactions energy: -797.560
where: short stacking energy: -315.601
Base-Backbone interact. energy: 4.359
local terms energy: -347.785511
where:
bonds (distance) C4'-P energy: -66.448
bonds (distance) P-C4' energy: -77.946
flat angles C4'-P-C4' energy: -73.938
flat angles P-C4'-P energy: -44.520
tors. eta vs tors. theta energy: -84.933
Dist. restrs. and SS energy: 4.038 (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: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1059.002435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.002435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.760525 (E_RNA)
where:
Base-Base interactions energy: -747.514
where: short stacking energy: -282.964
Base-Backbone interact. energy: -2.182
local terms energy: -320.063914
where:
bonds (distance) C4'-P energy: -61.664
bonds (distance) P-C4' energy: -62.957
flat angles C4'-P-C4' energy: -70.826
flat angles P-C4'-P energy: -46.880
tors. eta vs tors. theta energy: -77.737
Dist. restrs. and SS energy: 10.758 (S_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: 376
Temperature: 1.300000
Total energy: -1062.141427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.141427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.069689 (E_RNA)
where:
Base-Base interactions energy: -776.958
where: short stacking energy: -301.469
Base-Backbone interact. energy: -2.339
local terms energy: -288.773260
where:
bonds (distance) C4'-P energy: -60.660
bonds (distance) P-C4' energy: -54.097
flat angles C4'-P-C4' energy: -57.448
flat angles P-C4'-P energy: -35.382
tors. eta vs tors. theta energy: -81.186
Dist. restrs. and SS energy: 5.928 (S_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: -903.918280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.918280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.682275 (E_RNA)
where:
Base-Base interactions energy: -664.012
where: short stacking energy: -257.852
Base-Backbone interact. energy: 3.168
local terms energy: -262.837624
where:
bonds (distance) C4'-P energy: -61.999
bonds (distance) P-C4' energy: -55.552
flat angles C4'-P-C4' energy: -49.003
flat angles P-C4'-P energy: -32.022
tors. eta vs tors. theta energy: -64.262
Dist. restrs. and SS energy: 19.764 (S_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: 377
Temperature: 0.900000
Total energy: -1373.763471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.763471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.779701 (E_RNA)
where:
Base-Base interactions energy: -993.358
where: short stacking energy: -410.897
Base-Backbone interact. energy: -2.555
local terms energy: -380.866532
where:
bonds (distance) C4'-P energy: -67.652
bonds (distance) P-C4' energy: -63.734
flat angles C4'-P-C4' energy: -73.982
flat angles P-C4'-P energy: -59.246
tors. eta vs tors. theta energy: -116.251
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: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1382.057550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.057550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.147958 (E_RNA)
where:
Base-Base interactions energy: -992.931
where: short stacking energy: -407.112
Base-Backbone interact. energy: -1.942
local terms energy: -389.274198
where:
bonds (distance) C4'-P energy: -67.791
bonds (distance) P-C4' energy: -71.246
flat angles C4'-P-C4' energy: -76.115
flat angles P-C4'-P energy: -52.776
tors. eta vs tors. theta energy: -121.346
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: 3, replica: 4
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1327.299939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.299939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.793419 (E_RNA)
where:
Base-Base interactions energy: -953.733
where: short stacking energy: -371.185
Base-Backbone interact. energy: 3.909
local terms energy: -379.969066
where:
bonds (distance) C4'-P energy: -73.607
bonds (distance) P-C4' energy: -64.451
flat angles C4'-P-C4' energy: -81.125
flat angles P-C4'-P energy: -60.686
tors. eta vs tors. theta energy: -100.100
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: 7
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1297.608856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.608856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.830266 (E_RNA)
where:
Base-Base interactions energy: -938.386
where: short stacking energy: -371.768
Base-Backbone interact. energy: -1.782
local terms energy: -359.662214
where:
bonds (distance) C4'-P energy: -55.427
bonds (distance) P-C4' energy: -64.384
flat angles C4'-P-C4' energy: -81.859
flat angles P-C4'-P energy: -47.340
tors. eta vs tors. theta energy: -110.653
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: 10
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1241.386511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.386511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.608214 (E_RNA)
where:
Base-Base interactions energy: -904.512
where: short stacking energy: -357.062
Base-Backbone interact. energy: 1.637
local terms energy: -346.733699
where:
bonds (distance) C4'-P energy: -75.546
bonds (distance) P-C4' energy: -61.041
flat angles C4'-P-C4' energy: -64.047
flat angles P-C4'-P energy: -47.512
tors. eta vs tors. theta energy: -98.588
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: 6
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1215.541886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.541886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.393646 (E_RNA)
where:
Base-Base interactions energy: -858.597
where: short stacking energy: -339.955
Base-Backbone interact. energy: -1.502
local terms energy: -362.294802
where:
bonds (distance) C4'-P energy: -66.439
bonds (distance) P-C4' energy: -82.606
flat angles C4'-P-C4' energy: -70.915
flat angles P-C4'-P energy: -50.416
tors. eta vs tors. theta energy: -91.919
Dist. restrs. and SS energy: 6.852 (S_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: 377
Temperature: 1.200000
Total energy: -1117.875497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.875497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.753907 (E_RNA)
where:
Base-Base interactions energy: -792.836
where: short stacking energy: -327.729
Base-Backbone interact. energy: 2.353
local terms energy: -332.270691
where:
bonds (distance) C4'-P energy: -66.156
bonds (distance) P-C4' energy: -61.482
flat angles C4'-P-C4' energy: -69.799
flat angles P-C4'-P energy: -43.532
tors. eta vs tors. theta energy: -91.301
Dist. restrs. and SS energy: 4.878 (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: 2
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -1069.280060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.280060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.278153 (E_RNA)
where:
Base-Base interactions energy: -788.008
where: short stacking energy: -306.575
Base-Backbone interact. energy: 1.267
local terms energy: -286.537664
where:
bonds (distance) C4'-P energy: -48.119
bonds (distance) P-C4' energy: -44.247
flat angles C4'-P-C4' energy: -68.847
flat angles P-C4'-P energy: -43.114
tors. eta vs tors. theta energy: -82.210
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: 9
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -1056.912976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.912976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.531618 (E_RNA)
where:
Base-Base interactions energy: -748.190
where: short stacking energy: -304.230
Base-Backbone interact. energy: -0.891
local terms energy: -319.450683
where:
bonds (distance) C4'-P energy: -62.789
bonds (distance) P-C4' energy: -54.937
flat angles C4'-P-C4' energy: -76.081
flat angles P-C4'-P energy: -44.155
tors. eta vs tors. theta energy: -81.489
Dist. restrs. and SS energy: 11.619 (S_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: -905.617076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.617076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.126497 (E_RNA)
where:
Base-Base interactions energy: -641.223
where: short stacking energy: -251.749
Base-Backbone interact. energy: -2.155
local terms energy: -287.747999
where:
bonds (distance) C4'-P energy: -67.334
bonds (distance) P-C4' energy: -60.827
flat angles C4'-P-C4' energy: -65.392
flat angles P-C4'-P energy: -28.660
tors. eta vs tors. theta energy: -65.535
Dist. restrs. and SS energy: 25.509 (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: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1369.223104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.223104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.312682 (E_RNA)
where:
Base-Base interactions energy: -973.244
where: short stacking energy: -413.948
Base-Backbone interact. energy: -0.883
local terms energy: -398.185740
where:
bonds (distance) C4'-P energy: -71.069
bonds (distance) P-C4' energy: -70.413
flat angles C4'-P-C4' energy: -81.535
flat angles P-C4'-P energy: -60.388
tors. eta vs tors. theta energy: -114.780
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: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1385.051886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.691524 (E_RNA)
where:
Base-Base interactions energy: -971.112
where: short stacking energy: -408.548
Base-Backbone interact. energy: -1.175
local terms energy: -414.404575
where:
bonds (distance) C4'-P energy: -73.573
bonds (distance) P-C4' energy: -73.856
flat angles C4'-P-C4' energy: -77.929
flat angles P-C4'-P energy: -66.720
tors. eta vs tors. theta energy: -122.326
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: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1326.840118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.840118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.018163 (E_RNA)
where:
Base-Base interactions energy: -951.485
where: short stacking energy: -367.317
Base-Backbone interact. energy: -1.406
local terms energy: -377.126891
where:
bonds (distance) C4'-P energy: -73.271
bonds (distance) P-C4' energy: -65.207
flat angles C4'-P-C4' energy: -83.690
flat angles P-C4'-P energy: -45.914
tors. eta vs tors. theta energy: -109.045
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: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1306.543180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.543180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.938088 (E_RNA)
where:
Base-Base interactions energy: -936.493
where: short stacking energy: -377.382
Base-Backbone interact. energy: -0.836
local terms energy: -373.609541
where:
bonds (distance) C4'-P energy: -57.207
bonds (distance) P-C4' energy: -72.360
flat angles C4'-P-C4' energy: -81.343
flat angles P-C4'-P energy: -56.819
tors. eta vs tors. theta energy: -105.880
Dist. restrs. and SS energy: 4.395 (S_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: 378
Temperature: 1.100000
Total energy: -1244.288781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.288781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.181435 (E_RNA)
where:
Base-Base interactions energy: -920.776
where: short stacking energy: -357.325
Base-Backbone interact. energy: 1.263
local terms energy: -332.668042
where:
bonds (distance) C4'-P energy: -61.228
bonds (distance) P-C4' energy: -57.713
flat angles C4'-P-C4' energy: -77.407
flat angles P-C4'-P energy: -53.021
tors. eta vs tors. theta energy: -83.299
Dist. restrs. and SS energy: 7.893 (S_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: 378
Temperature: 1.150000
Total energy: -1203.615606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.615606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.218048 (E_RNA)
where:
Base-Base interactions energy: -862.807
where: short stacking energy: -354.569
Base-Backbone interact. energy: -0.307
local terms energy: -350.104290
where:
bonds (distance) C4'-P energy: -56.500
bonds (distance) P-C4' energy: -77.412
flat angles C4'-P-C4' energy: -76.159
flat angles P-C4'-P energy: -43.044
tors. eta vs tors. theta energy: -96.990
Dist. restrs. and SS energy: 9.602 (S_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: 378
Temperature: 1.200000
Total energy: -1131.004760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.004760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.439842 (E_RNA)
where:
Base-Base interactions energy: -792.967
where: short stacking energy: -313.543
Base-Backbone interact. energy: -2.128
local terms energy: -339.345190
where:
bonds (distance) C4'-P energy: -62.595
bonds (distance) P-C4' energy: -69.464
flat angles C4'-P-C4' energy: -72.685
flat angles P-C4'-P energy: -48.178
tors. eta vs tors. theta energy: -86.424
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: 8, replica: 2
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1072.087049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.087049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.667529 (E_RNA)
where:
Base-Base interactions energy: -773.918
where: short stacking energy: -306.736
Base-Backbone interact. energy: -1.873
local terms energy: -304.877028
where:
bonds (distance) C4'-P energy: -44.009
bonds (distance) P-C4' energy: -58.216
flat angles C4'-P-C4' energy: -69.529
flat angles P-C4'-P energy: -51.117
tors. eta vs tors. theta energy: -82.005
Dist. restrs. and SS energy: 8.580 (S_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: 378
Temperature: 1.300000
Total energy: -1049.581170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.581170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.572044 (E_RNA)
where:
Base-Base interactions energy: -755.721
where: short stacking energy: -286.551
Base-Backbone interact. energy: -3.092
local terms energy: -298.758335
where:
bonds (distance) C4'-P energy: -53.413
bonds (distance) P-C4' energy: -53.309
flat angles C4'-P-C4' energy: -72.396
flat angles P-C4'-P energy: -37.421
tors. eta vs tors. theta energy: -82.220
Dist. restrs. and SS energy: 7.991 (S_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: 378
Temperature: 1.350000
Total energy: -917.796479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.796479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.232928 (E_RNA)
where:
Base-Base interactions energy: -665.137
where: short stacking energy: -258.957
Base-Backbone interact. energy: 2.951
local terms energy: -276.046538
where:
bonds (distance) C4'-P energy: -62.808
bonds (distance) P-C4' energy: -54.809
flat angles C4'-P-C4' energy: -56.455
flat angles P-C4'-P energy: -36.714
tors. eta vs tors. theta energy: -65.261
Dist. restrs. and SS energy: 20.436 (S_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: 379
Temperature: 0.900000
Total energy: -1369.281125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.281125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.202230 (E_RNA)
where:
Base-Base interactions energy: -971.575
where: short stacking energy: -413.262
Base-Backbone interact. energy: -1.440
local terms energy: -399.187212
where:
bonds (distance) C4'-P energy: -74.413
bonds (distance) P-C4' energy: -70.212
flat angles C4'-P-C4' energy: -88.582
flat angles P-C4'-P energy: -54.042
tors. eta vs tors. theta energy: -111.939
Dist. restrs. and SS energy: 2.921 (S_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: 379
Temperature: 0.950000
Total energy: -1366.531188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.531188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.512531 (E_RNA)
where:
Base-Base interactions energy: -980.004
where: short stacking energy: -407.966
Base-Backbone interact. energy: -2.696
local terms energy: -385.812218
where:
bonds (distance) C4'-P energy: -68.013
bonds (distance) P-C4' energy: -68.069
flat angles C4'-P-C4' energy: -80.213
flat angles P-C4'-P energy: -48.065
tors. eta vs tors. theta energy: -121.452
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: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1309.561775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.561775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.439066 (E_RNA)
where:
Base-Base interactions energy: -954.103
where: short stacking energy: -364.644
Base-Backbone interact. energy: -2.986
local terms energy: -357.349974
where:
bonds (distance) C4'-P energy: -67.931
bonds (distance) P-C4' energy: -76.252
flat angles C4'-P-C4' energy: -68.001
flat angles P-C4'-P energy: -45.136
tors. eta vs tors. theta energy: -100.030
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: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1295.487238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.487238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.931314 (E_RNA)
where:
Base-Base interactions energy: -922.672
where: short stacking energy: -360.173
Base-Backbone interact. energy: -1.038
local terms energy: -375.221581
where:
bonds (distance) C4'-P energy: -67.772
bonds (distance) P-C4' energy: -72.443
flat angles C4'-P-C4' energy: -80.648
flat angles P-C4'-P energy: -55.730
tors. eta vs tors. theta energy: -98.628
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: 5, replica: 10
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1248.330507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.330507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.093353 (E_RNA)
where:
Base-Base interactions energy: -924.756
where: short stacking energy: -367.618
Base-Backbone interact. energy: -0.240
local terms energy: -327.097381
where:
bonds (distance) C4'-P energy: -47.869
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -41.611
tors. eta vs tors. theta energy: -101.916
Dist. restrs. and SS energy: 3.763 (S_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: 379
Temperature: 1.150000
Total energy: -1194.496279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.311073 (E_RNA)
where:
Base-Base interactions energy: -876.171
where: short stacking energy: -352.839
Base-Backbone interact. energy: 0.131
local terms energy: -326.271000
where:
bonds (distance) C4'-P energy: -60.153
bonds (distance) P-C4' energy: -54.647
flat angles C4'-P-C4' energy: -65.875
flat angles P-C4'-P energy: -53.965
tors. eta vs tors. theta energy: -91.631
Dist. restrs. and SS energy: 7.815 (S_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: -1128.776545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.776545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.141522 (E_RNA)
where:
Base-Base interactions energy: -811.436
where: short stacking energy: -323.381
Base-Backbone interact. energy: 0.930
local terms energy: -323.635520
where:
bonds (distance) C4'-P energy: -46.677
bonds (distance) P-C4' energy: -68.453
flat angles C4'-P-C4' energy: -72.439
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -90.101
Dist. restrs. and SS energy: 5.365 (S_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: 379
Temperature: 1.250000
Total energy: -1067.935504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.935504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.515154 (E_RNA)
where:
Base-Base interactions energy: -760.113
where: short stacking energy: -304.071
Base-Backbone interact. energy: 3.525
local terms energy: -314.927219
where:
bonds (distance) C4'-P energy: -66.000
bonds (distance) P-C4' energy: -56.537
flat angles C4'-P-C4' energy: -76.036
flat angles P-C4'-P energy: -46.372
tors. eta vs tors. theta energy: -69.982
Dist. restrs. and SS energy: 3.580 (S_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: 379
Temperature: 1.300000
Total energy: -1034.626126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.931454 (E_RNA)
where:
Base-Base interactions energy: -751.057
where: short stacking energy: -298.633
Base-Backbone interact. energy: 10.056
local terms energy: -304.930890
where:
bonds (distance) C4'-P energy: -59.371
bonds (distance) P-C4' energy: -64.753
flat angles C4'-P-C4' energy: -64.373
flat angles P-C4'-P energy: -39.795
tors. eta vs tors. theta energy: -76.639
Dist. restrs. and SS energy: 11.305 (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: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -915.118963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.118963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.326045 (E_RNA)
where:
Base-Base interactions energy: -655.999
where: short stacking energy: -276.368
Base-Backbone interact. energy: -1.015
local terms energy: -282.312225
where:
bonds (distance) C4'-P energy: -50.427
bonds (distance) P-C4' energy: -53.972
flat angles C4'-P-C4' energy: -63.656
flat angles P-C4'-P energy: -42.319
tors. eta vs tors. theta energy: -71.937
Dist. restrs. and SS energy: 24.207 (S_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: 380
Temperature: 0.900000
Total energy: -1379.609967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.609967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.154617 (E_RNA)
where:
Base-Base interactions energy: -982.864
where: short stacking energy: -394.620
Base-Backbone interact. energy: -1.819
local terms energy: -397.471638
where:
bonds (distance) C4'-P energy: -75.536
bonds (distance) P-C4' energy: -73.055
flat angles C4'-P-C4' energy: -75.181
flat angles P-C4'-P energy: -61.374
tors. eta vs tors. theta energy: -112.326
Dist. restrs. and SS energy: 2.545 (S_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: -1365.992811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.992811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.105931 (E_RNA)
where:
Base-Base interactions energy: -975.615
where: short stacking energy: -407.163
Base-Backbone interact. energy: -2.309
local terms energy: -390.182096
where:
bonds (distance) C4'-P energy: -71.085
bonds (distance) P-C4' energy: -64.324
flat angles C4'-P-C4' energy: -81.420
flat angles P-C4'-P energy: -51.963
tors. eta vs tors. theta energy: -121.390
Dist. restrs. and SS energy: 2.113 (S_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: 380
Temperature: 1.000000
Total energy: -1321.946571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.946571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.684146 (E_RNA)
where:
Base-Base interactions energy: -946.260
where: short stacking energy: -348.106
Base-Backbone interact. energy: -2.599
local terms energy: -375.825261
where:
bonds (distance) C4'-P energy: -69.164
bonds (distance) P-C4' energy: -70.126
flat angles C4'-P-C4' energy: -75.961
flat angles P-C4'-P energy: -57.143
tors. eta vs tors. theta energy: -103.431
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: 4, replica: 7
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1290.758750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.758750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.335435 (E_RNA)
where:
Base-Base interactions energy: -935.834
where: short stacking energy: -359.432
Base-Backbone interact. energy: 0.801
local terms energy: -358.302764
where:
bonds (distance) C4'-P energy: -66.582
bonds (distance) P-C4' energy: -67.429
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -54.577
tors. eta vs tors. theta energy: -97.399
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: 10
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1241.692768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.692768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.076184 (E_RNA)
where:
Base-Base interactions energy: -899.010
where: short stacking energy: -366.950
Base-Backbone interact. energy: -0.762
local terms energy: -347.304232
where:
bonds (distance) C4'-P energy: -63.305
bonds (distance) P-C4' energy: -54.301
flat angles C4'-P-C4' energy: -75.987
flat angles P-C4'-P energy: -54.330
tors. eta vs tors. theta energy: -99.381
Dist. restrs. and SS energy: 5.383 (S_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: 380
Temperature: 1.150000
Total energy: -1175.121456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.121456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.313838 (E_RNA)
where:
Base-Base interactions energy: -870.091
where: short stacking energy: -348.710
Base-Backbone interact. energy: -1.796
local terms energy: -309.427135
where:
bonds (distance) C4'-P energy: -61.017
bonds (distance) P-C4' energy: -49.998
flat angles C4'-P-C4' energy: -72.203
flat angles P-C4'-P energy: -40.630
tors. eta vs tors. theta energy: -85.580
Dist. restrs. and SS energy: 6.192 (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: 1
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1152.582211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.582211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.861162 (E_RNA)
where:
Base-Base interactions energy: -825.596
where: short stacking energy: -324.849
Base-Backbone interact. energy: -0.773
local terms energy: -331.492445
where:
bonds (distance) C4'-P energy: -67.735
bonds (distance) P-C4' energy: -61.633
flat angles C4'-P-C4' energy: -72.439
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -86.858
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: 8, replica: 2
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -1062.357467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.357467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.483469 (E_RNA)
where:
Base-Base interactions energy: -768.377
where: short stacking energy: -289.639
Base-Backbone interact. energy: 6.329
local terms energy: -305.435135
where:
bonds (distance) C4'-P energy: -67.241
bonds (distance) P-C4' energy: -62.959
flat angles C4'-P-C4' energy: -51.705
flat angles P-C4'-P energy: -46.310
tors. eta vs tors. theta energy: -77.221
Dist. restrs. and SS energy: 5.126 (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: 9
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -1058.874701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.874701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.740178 (E_RNA)
where:
Base-Base interactions energy: -786.388
where: short stacking energy: -318.319
Base-Backbone interact. energy: 1.776
local terms energy: -281.128971
where:
bonds (distance) C4'-P energy: -50.422
bonds (distance) P-C4' energy: -36.190
flat angles C4'-P-C4' energy: -66.275
flat angles P-C4'-P energy: -44.330
tors. eta vs tors. theta energy: -83.912
Dist. restrs. and SS energy: 6.865 (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: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -903.482033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.482033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.252903 (E_RNA)
where:
Base-Base interactions energy: -655.422
where: short stacking energy: -256.657
Base-Backbone interact. energy: 3.472
local terms energy: -271.302618
where:
bonds (distance) C4'-P energy: -57.826
bonds (distance) P-C4' energy: -53.806
flat angles C4'-P-C4' energy: -63.779
flat angles P-C4'-P energy: -33.297
tors. eta vs tors. theta energy: -62.594
Dist. restrs. and SS energy: 19.771 (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: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1372.636813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.636813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.910101 (E_RNA)
where:
Base-Base interactions energy: -968.336
where: short stacking energy: -406.271
Base-Backbone interact. energy: -0.681
local terms energy: -406.892950
where:
bonds (distance) C4'-P energy: -73.482
bonds (distance) P-C4' energy: -75.224
flat angles C4'-P-C4' energy: -80.872
flat angles P-C4'-P energy: -59.798
tors. eta vs tors. theta energy: -117.517
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: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1372.756160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.756160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.295487 (E_RNA)
where:
Base-Base interactions energy: -960.449
where: short stacking energy: -407.439
Base-Backbone interact. energy: -0.484
local terms energy: -413.362491
where:
bonds (distance) C4'-P energy: -71.103
bonds (distance) P-C4' energy: -78.417
flat angles C4'-P-C4' energy: -84.504
flat angles P-C4'-P energy: -56.072
tors. eta vs tors. theta energy: -123.266
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: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1325.441701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.441701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.191554 (E_RNA)
where:
Base-Base interactions energy: -968.523
where: short stacking energy: -381.459
Base-Backbone interact. energy: -2.245
local terms energy: -357.423158
where:
bonds (distance) C4'-P energy: -62.597
bonds (distance) P-C4' energy: -66.685
flat angles C4'-P-C4' energy: -75.595
flat angles P-C4'-P energy: -46.818
tors. eta vs tors. theta energy: -105.729
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: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1297.433392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.433392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.260662 (E_RNA)
where:
Base-Base interactions energy: -947.510
where: short stacking energy: -380.246
Base-Backbone interact. energy: -2.938
local terms energy: -351.812259
where:
bonds (distance) C4'-P energy: -50.962
bonds (distance) P-C4' energy: -63.871
flat angles C4'-P-C4' energy: -79.816
flat angles P-C4'-P energy: -50.834
tors. eta vs tors. theta energy: -106.329
Dist. restrs. and SS energy: 4.827 (S_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: 381
Temperature: 1.100000
Total energy: -1249.432736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.432736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.916679 (E_RNA)
where:
Base-Base interactions energy: -883.549
where: short stacking energy: -350.659
Base-Backbone interact. energy: 2.202
local terms energy: -374.569998
where:
bonds (distance) C4'-P energy: -67.408
bonds (distance) P-C4' energy: -71.199
flat angles C4'-P-C4' energy: -81.455
flat angles P-C4'-P energy: -51.784
tors. eta vs tors. theta energy: -102.723
Dist. restrs. and SS energy: 6.484 (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: 1
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1143.384344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.384344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.265201 (E_RNA)
where:
Base-Base interactions energy: -833.552
where: short stacking energy: -323.689
Base-Backbone interact. energy: -2.979
local terms energy: -313.734527
where:
bonds (distance) C4'-P energy: -55.254
bonds (distance) P-C4' energy: -65.206
flat angles C4'-P-C4' energy: -70.994
flat angles P-C4'-P energy: -38.365
tors. eta vs tors. theta energy: -83.915
Dist. restrs. and SS energy: 6.881 (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: 381
Temperature: 1.200000
Total energy: -1139.469335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.469335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.339434 (E_RNA)
where:
Base-Base interactions energy: -841.634
where: short stacking energy: -328.174
Base-Backbone interact. energy: -2.677
local terms energy: -300.028597
where:
bonds (distance) C4'-P energy: -41.949
bonds (distance) P-C4' energy: -53.834
flat angles C4'-P-C4' energy: -69.083
flat angles P-C4'-P energy: -50.131
tors. eta vs tors. theta energy: -85.032
Dist. restrs. and SS energy: 4.870 (S_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: 381
Temperature: 1.250000
Total energy: -1085.900980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.900980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.561328 (E_RNA)
where:
Base-Base interactions energy: -784.412
where: short stacking energy: -320.910
Base-Backbone interact. energy: -0.142
local terms energy: -309.007714
where:
bonds (distance) C4'-P energy: -63.305
bonds (distance) P-C4' energy: -66.460
flat angles C4'-P-C4' energy: -61.453
flat angles P-C4'-P energy: -42.536
tors. eta vs tors. theta energy: -75.255
Dist. restrs. and SS energy: 7.660 (S_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: 381
Temperature: 1.300000
Total energy: -1068.045333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.045333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.247314 (E_RNA)
where:
Base-Base interactions energy: -772.488
where: short stacking energy: -301.920
Base-Backbone interact. energy: -0.763
local terms energy: -307.996637
where:
bonds (distance) C4'-P energy: -56.892
bonds (distance) P-C4' energy: -63.448
flat angles C4'-P-C4' energy: -62.819
flat angles P-C4'-P energy: -47.141
tors. eta vs tors. theta energy: -77.696
Dist. restrs. and SS energy: 13.202 (S_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: 381
Temperature: 1.350000
Total energy: -905.264639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.264639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.626190 (E_RNA)
where:
Base-Base interactions energy: -646.460
where: short stacking energy: -255.205
Base-Backbone interact. energy: -3.197
local terms energy: -273.968995
where:
bonds (distance) C4'-P energy: -53.787
bonds (distance) P-C4' energy: -50.273
flat angles C4'-P-C4' energy: -67.017
flat angles P-C4'-P energy: -31.590
tors. eta vs tors. theta energy: -71.300
Dist. restrs. and SS energy: 18.362 (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: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1391.732787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.732787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.593292 (E_RNA)
where:
Base-Base interactions energy: -992.408
where: short stacking energy: -407.217
Base-Backbone interact. energy: 2.747
local terms energy: -403.932424
where:
bonds (distance) C4'-P energy: -75.437
bonds (distance) P-C4' energy: -68.445
flat angles C4'-P-C4' energy: -86.712
flat angles P-C4'-P energy: -57.882
tors. eta vs tors. theta energy: -115.456
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: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1346.927593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.927593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.555526 (E_RNA)
where:
Base-Base interactions energy: -970.824
where: short stacking energy: -401.690
Base-Backbone interact. energy: -1.935
local terms energy: -379.796580
where:
bonds (distance) C4'-P energy: -63.211
bonds (distance) P-C4' energy: -73.388
flat angles C4'-P-C4' energy: -79.977
flat angles P-C4'-P energy: -52.846
tors. eta vs tors. theta energy: -110.375
Dist. restrs. and SS energy: 5.628 (S_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: 382
Temperature: 1.000000
Total energy: -1308.303426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.303426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.538916 (E_RNA)
where:
Base-Base interactions energy: -948.460
where: short stacking energy: -358.230
Base-Backbone interact. energy: -5.439
local terms energy: -358.639203
where:
bonds (distance) C4'-P energy: -60.616
bonds (distance) P-C4' energy: -81.134
flat angles C4'-P-C4' energy: -74.747
flat angles P-C4'-P energy: -42.305
tors. eta vs tors. theta energy: -99.838
Dist. restrs. and SS energy: 4.235 (S_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: 382
Temperature: 1.050000
Total energy: -1294.943704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.943704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.760752 (E_RNA)
where:
Base-Base interactions energy: -945.147
where: short stacking energy: -369.210
Base-Backbone interact. energy: -1.047
local terms energy: -352.566633
where:
bonds (distance) C4'-P energy: -68.482
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -74.114
flat angles P-C4'-P energy: -48.120
tors. eta vs tors. theta energy: -101.872
Dist. restrs. and SS energy: 3.817 (S_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: 382
Temperature: 1.100000
Total energy: -1252.062395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.062395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.495002 (E_RNA)
where:
Base-Base interactions energy: -922.757
where: short stacking energy: -363.046
Base-Backbone interact. energy: -1.906
local terms energy: -333.832627
where:
bonds (distance) C4'-P energy: -60.817
bonds (distance) P-C4' energy: -59.858
flat angles C4'-P-C4' energy: -74.222
flat angles P-C4'-P energy: -42.927
tors. eta vs tors. theta energy: -96.009
Dist. restrs. and SS energy: 6.433 (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: 1
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1171.828358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.828358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.336310 (E_RNA)
where:
Base-Base interactions energy: -830.308
where: short stacking energy: -347.259
Base-Backbone interact. energy: -0.977
local terms energy: -345.050742
where:
bonds (distance) C4'-P energy: -60.452
bonds (distance) P-C4' energy: -69.082
flat angles C4'-P-C4' energy: -71.745
flat angles P-C4'-P energy: -43.625
tors. eta vs tors. theta energy: -100.147
Dist. restrs. and SS energy: 4.508 (S_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: 382
Temperature: 1.200000
Total energy: -1169.025625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.025625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.818404 (E_RNA)
where:
Base-Base interactions energy: -840.898
where: short stacking energy: -342.978
Base-Backbone interact. energy: -0.309
local terms energy: -333.611854
where:
bonds (distance) C4'-P energy: -64.639
bonds (distance) P-C4' energy: -61.141
flat angles C4'-P-C4' energy: -70.197
flat angles P-C4'-P energy: -40.594
tors. eta vs tors. theta energy: -97.041
Dist. restrs. and SS energy: 5.793 (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: 2
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -1057.165872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.165872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.378725 (E_RNA)
where:
Base-Base interactions energy: -756.583
where: short stacking energy: -296.975
Base-Backbone interact. energy: 0.646
local terms energy: -307.442142
where:
bonds (distance) C4'-P energy: -70.249
bonds (distance) P-C4' energy: -55.578
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -43.377
tors. eta vs tors. theta energy: -75.522
Dist. restrs. and SS energy: 6.213 (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: 9
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1029.238933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.238933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.468730 (E_RNA)
where:
Base-Base interactions energy: -745.529
where: short stacking energy: -291.759
Base-Backbone interact. energy: -0.857
local terms energy: -296.083002
where:
bonds (distance) C4'-P energy: -59.670
bonds (distance) P-C4' energy: -60.582
flat angles C4'-P-C4' energy: -58.949
flat angles P-C4'-P energy: -45.098
tors. eta vs tors. theta energy: -71.784
Dist. restrs. and SS energy: 13.230 (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: 382
Temperature: 1.350000
Total energy: -899.826096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.826096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.276564 (E_RNA)
where:
Base-Base interactions energy: -632.948
where: short stacking energy: -233.830
Base-Backbone interact. energy: 1.127
local terms energy: -290.454958
where:
bonds (distance) C4'-P energy: -59.571
bonds (distance) P-C4' energy: -56.481
flat angles C4'-P-C4' energy: -66.970
flat angles P-C4'-P energy: -40.705
tors. eta vs tors. theta energy: -66.728
Dist. restrs. and SS energy: 22.450 (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: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1399.193555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.428509 (E_RNA)
where:
Base-Base interactions energy: -1001.946
where: short stacking energy: -414.414
Base-Backbone interact. energy: 0.257
local terms energy: -398.739399
where:
bonds (distance) C4'-P energy: -72.125
bonds (distance) P-C4' energy: -78.926
flat angles C4'-P-C4' energy: -83.522
flat angles P-C4'-P energy: -47.222
tors. eta vs tors. theta energy: -116.945
Dist. restrs. and SS energy: 1.235 (S_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: 383
Temperature: 0.950000
Total energy: -1346.930011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.930011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.699731 (E_RNA)
where:
Base-Base interactions energy: -957.370
where: short stacking energy: -396.660
Base-Backbone interact. energy: -0.259
local terms energy: -393.070375
where:
bonds (distance) C4'-P energy: -64.623
bonds (distance) P-C4' energy: -83.330
flat angles C4'-P-C4' energy: -75.420
flat angles P-C4'-P energy: -57.820
tors. eta vs tors. theta energy: -111.877
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: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1309.430474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.430474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.701213 (E_RNA)
where:
Base-Base interactions energy: -949.839
where: short stacking energy: -371.605
Base-Backbone interact. energy: 0.461
local terms energy: -364.322993
where:
bonds (distance) C4'-P energy: -67.999
bonds (distance) P-C4' energy: -59.984
flat angles C4'-P-C4' energy: -83.506
flat angles P-C4'-P energy: -54.565
tors. eta vs tors. theta energy: -98.270
Dist. restrs. and SS energy: 4.271 (S_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: 383
Temperature: 1.050000
Total energy: -1290.125275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.125275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.447861 (E_RNA)
where:
Base-Base interactions energy: -931.893
where: short stacking energy: -370.156
Base-Backbone interact. energy: 1.342
local terms energy: -362.897773
where:
bonds (distance) C4'-P energy: -67.900
bonds (distance) P-C4' energy: -71.886
flat angles C4'-P-C4' energy: -77.569
flat angles P-C4'-P energy: -39.864
tors. eta vs tors. theta energy: -105.678
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: 5, replica: 10
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1204.080637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.080637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.861333 (E_RNA)
where:
Base-Base interactions energy: -876.169
where: short stacking energy: -350.990
Base-Backbone interact. energy: 2.033
local terms energy: -335.725860
where:
bonds (distance) C4'-P energy: -65.795
bonds (distance) P-C4' energy: -61.424
flat angles C4'-P-C4' energy: -67.124
flat angles P-C4'-P energy: -44.242
tors. eta vs tors. theta energy: -97.141
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: 6, replica: 6
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1177.043368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.043368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.612622 (E_RNA)
where:
Base-Base interactions energy: -830.565
where: short stacking energy: -325.144
Base-Backbone interact. energy: -2.605
local terms energy: -349.442940
where:
bonds (distance) C4'-P energy: -65.036
bonds (distance) P-C4' energy: -78.562
flat angles C4'-P-C4' energy: -74.156
flat angles P-C4'-P energy: -39.183
tors. eta vs tors. theta energy: -92.507
Dist. restrs. and SS energy: 5.569 (S_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: 383
Temperature: 1.200000
Total energy: -1131.020480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.020480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.502141 (E_RNA)
where:
Base-Base interactions energy: -783.151
where: short stacking energy: -328.090
Base-Backbone interact. energy: 0.965
local terms energy: -357.315560
where:
bonds (distance) C4'-P energy: -71.055
bonds (distance) P-C4' energy: -68.035
flat angles C4'-P-C4' energy: -77.712
flat angles P-C4'-P energy: -38.935
tors. eta vs tors. theta energy: -101.579
Dist. restrs. and SS energy: 8.482 (S_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: 383
Temperature: 1.250000
Total energy: -1063.276975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.276975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.223754 (E_RNA)
where:
Base-Base interactions energy: -771.567
where: short stacking energy: -311.722
Base-Backbone interact. energy: -0.980
local terms energy: -300.676721
where:
bonds (distance) C4'-P energy: -49.546
bonds (distance) P-C4' energy: -59.850
flat angles C4'-P-C4' energy: -65.185
flat angles P-C4'-P energy: -45.364
tors. eta vs tors. theta energy: -80.732
Dist. restrs. and SS energy: 9.947 (S_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: 383
Temperature: 1.300000
Total energy: -1003.131622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.131622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.423017 (E_RNA)
where:
Base-Base interactions energy: -735.310
where: short stacking energy: -276.900
Base-Backbone interact. energy: 6.016
local terms energy: -289.128411
where:
bonds (distance) C4'-P energy: -60.215
bonds (distance) P-C4' energy: -54.210
flat angles C4'-P-C4' energy: -63.339
flat angles P-C4'-P energy: -32.746
tors. eta vs tors. theta energy: -78.619
Dist. restrs. and SS energy: 15.291 (S_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: 383
Temperature: 1.350000
Total energy: -929.782239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.782239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.264589 (E_RNA)
where:
Base-Base interactions energy: -663.023
where: short stacking energy: -251.090
Base-Backbone interact. energy: -2.550
local terms energy: -275.691470
where:
bonds (distance) C4'-P energy: -47.073
bonds (distance) P-C4' energy: -59.977
flat angles C4'-P-C4' energy: -64.379
flat angles P-C4'-P energy: -36.419
tors. eta vs tors. theta energy: -67.843
Dist. restrs. and SS energy: 11.482 (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: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1413.230812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.792513 (E_RNA)
where:
Base-Base interactions energy: -999.613
where: short stacking energy: -415.082
Base-Backbone interact. energy: -1.369
local terms energy: -413.810901
where:
bonds (distance) C4'-P energy: -71.393
bonds (distance) P-C4' energy: -71.561
flat angles C4'-P-C4' energy: -89.137
flat angles P-C4'-P energy: -55.402
tors. eta vs tors. theta energy: -126.318
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: 2, replica: 8
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1341.634414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.634414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.087734 (E_RNA)
where:
Base-Base interactions energy: -964.138
where: short stacking energy: -408.903
Base-Backbone interact. energy: -0.201
local terms energy: -381.747825
where:
bonds (distance) C4'-P energy: -65.570
bonds (distance) P-C4' energy: -77.862
flat angles C4'-P-C4' energy: -75.758
flat angles P-C4'-P energy: -46.969
tors. eta vs tors. theta energy: -115.589
Dist. restrs. and SS energy: 4.453 (S_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: -1312.200679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.200679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.989515 (E_RNA)
where:
Base-Base interactions energy: -940.803
where: short stacking energy: -360.075
Base-Backbone interact. energy: 1.224
local terms energy: -375.409944
where:
bonds (distance) C4'-P energy: -63.824
bonds (distance) P-C4' energy: -73.929
flat angles C4'-P-C4' energy: -75.751
flat angles P-C4'-P energy: -57.615
tors. eta vs tors. theta energy: -104.291
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: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1284.074400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.074400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.342926 (E_RNA)
where:
Base-Base interactions energy: -939.372
where: short stacking energy: -366.613
Base-Backbone interact. energy: 0.285
local terms energy: -349.255814
where:
bonds (distance) C4'-P energy: -64.021
bonds (distance) P-C4' energy: -48.161
flat angles C4'-P-C4' energy: -83.647
flat angles P-C4'-P energy: -55.061
tors. eta vs tors. theta energy: -98.366
Dist. restrs. and SS energy: 4.269 (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: 10
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1221.036728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.036728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.114191 (E_RNA)
where:
Base-Base interactions energy: -874.680
where: short stacking energy: -348.378
Base-Backbone interact. energy: 1.104
local terms energy: -353.538429
where:
bonds (distance) C4'-P energy: -60.380
bonds (distance) P-C4' energy: -67.589
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -53.541
tors. eta vs tors. theta energy: -97.622
Dist. restrs. and SS energy: 6.077 (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: 384
Temperature: 1.150000
Total energy: -1181.967653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.967653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.692547 (E_RNA)
where:
Base-Base interactions energy: -843.163
where: short stacking energy: -324.031
Base-Backbone interact. energy: 0.111
local terms energy: -348.640701
where:
bonds (distance) C4'-P energy: -59.027
bonds (distance) P-C4' energy: -75.609
flat angles C4'-P-C4' energy: -79.448
flat angles P-C4'-P energy: -36.695
tors. eta vs tors. theta energy: -97.861
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: 7, replica: 1
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -1113.424875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.424875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.861985 (E_RNA)
where:
Base-Base interactions energy: -784.400
where: short stacking energy: -307.577
Base-Backbone interact. energy: 0.579
local terms energy: -335.040641
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -69.901
flat angles C4'-P-C4' energy: -77.543
flat angles P-C4'-P energy: -44.862
tors. eta vs tors. theta energy: -85.331
Dist. restrs. and SS energy: 5.437 (S_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: 384
Temperature: 1.250000
Total energy: -1065.826062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.826062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.924637 (E_RNA)
where:
Base-Base interactions energy: -755.085
where: short stacking energy: -314.071
Base-Backbone interact. energy: -0.527
local terms energy: -325.313000
where:
bonds (distance) C4'-P energy: -64.616
bonds (distance) P-C4' energy: -58.264
flat angles C4'-P-C4' energy: -70.844
flat angles P-C4'-P energy: -42.264
tors. eta vs tors. theta energy: -89.325
Dist. restrs. and SS energy: 15.099 (S_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: 384
Temperature: 1.300000
Total energy: -1017.951943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.951943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.746309 (E_RNA)
where:
Base-Base interactions energy: -735.137
where: short stacking energy: -285.334
Base-Backbone interact. energy: 1.487
local terms energy: -293.096246
where:
bonds (distance) C4'-P energy: -37.850
bonds (distance) P-C4' energy: -57.074
flat angles C4'-P-C4' energy: -75.419
flat angles P-C4'-P energy: -38.346
tors. eta vs tors. theta energy: -84.407
Dist. restrs. and SS energy: 8.794 (S_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: 384
Temperature: 1.350000
Total energy: -898.013401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.013401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.490908 (E_RNA)
where:
Base-Base interactions energy: -662.413
where: short stacking energy: -248.691
Base-Backbone interact. energy: -4.443
local terms energy: -246.634022
where:
bonds (distance) C4'-P energy: -42.755
bonds (distance) P-C4' energy: -54.689
flat angles C4'-P-C4' energy: -56.487
flat angles P-C4'-P energy: -30.569
tors. eta vs tors. theta energy: -62.134
Dist. restrs. and SS energy: 15.478 (S_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: -1405.473892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.473892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.296295 (E_RNA)
where:
Base-Base interactions energy: -1002.682
where: short stacking energy: -414.899
Base-Backbone interact. energy: -0.079
local terms energy: -403.535112
where:
bonds (distance) C4'-P energy: -63.875
bonds (distance) P-C4' energy: -79.807
flat angles C4'-P-C4' energy: -89.632
flat angles P-C4'-P energy: -52.041
tors. eta vs tors. theta energy: -118.181
Dist. restrs. and SS energy: 0.822 (S_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: 385
Temperature: 0.950000
Total energy: -1350.941169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.941169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.847014 (E_RNA)
where:
Base-Base interactions energy: -974.781
where: short stacking energy: -409.943
Base-Backbone interact. energy: -0.349
local terms energy: -379.717734
where:
bonds (distance) C4'-P energy: -69.628
bonds (distance) P-C4' energy: -76.885
flat angles C4'-P-C4' energy: -80.405
flat angles P-C4'-P energy: -45.064
tors. eta vs tors. theta energy: -107.737
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: 3, replica: 7
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1307.703354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.703354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.747836 (E_RNA)
where:
Base-Base interactions energy: -958.390
where: short stacking energy: -375.783
Base-Backbone interact. energy: -0.597
local terms energy: -352.760968
where:
bonds (distance) C4'-P energy: -69.083
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -75.322
flat angles P-C4'-P energy: -46.265
tors. eta vs tors. theta energy: -99.693
Dist. restrs. and SS energy: 4.044 (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: 4
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1290.517666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.517666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.173283 (E_RNA)
where:
Base-Base interactions energy: -944.173
where: short stacking energy: -350.000
Base-Backbone interact. energy: 2.446
local terms energy: -352.446094
where:
bonds (distance) C4'-P energy: -56.640
bonds (distance) P-C4' energy: -70.157
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -53.532
tors. eta vs tors. theta energy: -98.045
Dist. restrs. and SS energy: 3.656 (S_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: 385
Temperature: 1.100000
Total energy: -1211.971437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.971437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.879694 (E_RNA)
where:
Base-Base interactions energy: -877.571
where: short stacking energy: -351.707
Base-Backbone interact. energy: 1.547
local terms energy: -344.856157
where:
bonds (distance) C4'-P energy: -50.487
bonds (distance) P-C4' energy: -69.503
flat angles C4'-P-C4' energy: -77.682
flat angles P-C4'-P energy: -56.539
tors. eta vs tors. theta energy: -90.645
Dist. restrs. and SS energy: 8.908 (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: 6
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1204.173323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.118567 (E_RNA)
where:
Base-Base interactions energy: -864.845
where: short stacking energy: -353.050
Base-Backbone interact. energy: -1.195
local terms energy: -346.078369
where:
bonds (distance) C4'-P energy: -60.510
bonds (distance) P-C4' energy: -67.354
flat angles C4'-P-C4' energy: -69.372
flat angles P-C4'-P energy: -56.352
tors. eta vs tors. theta energy: -92.490
Dist. restrs. and SS energy: 7.945 (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: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1110.415290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.415290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.686245 (E_RNA)
where:
Base-Base interactions energy: -812.957
where: short stacking energy: -311.623
Base-Backbone interact. energy: 0.319
local terms energy: -304.048174
where:
bonds (distance) C4'-P energy: -73.408
bonds (distance) P-C4' energy: -55.184
flat angles C4'-P-C4' energy: -63.279
flat angles P-C4'-P energy: -38.346
tors. eta vs tors. theta energy: -73.831
Dist. restrs. and SS energy: 6.271 (S_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: 385
Temperature: 1.250000
Total energy: -1050.118613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.058381 (E_RNA)
where:
Base-Base interactions energy: -769.559
where: short stacking energy: -297.965
Base-Backbone interact. energy: 3.550
local terms energy: -293.048833
where:
bonds (distance) C4'-P energy: -49.606
bonds (distance) P-C4' energy: -70.866
flat angles C4'-P-C4' energy: -60.957
flat angles P-C4'-P energy: -45.629
tors. eta vs tors. theta energy: -65.990
Dist. restrs. and SS energy: 8.940 (S_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: 385
Temperature: 1.300000
Total energy: -1048.430071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.430071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.606583 (E_RNA)
where:
Base-Base interactions energy: -763.430
where: short stacking energy: -295.796
Base-Backbone interact. energy: -0.338
local terms energy: -293.839072
where:
bonds (distance) C4'-P energy: -45.894
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -70.703
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -72.926
Dist. restrs. and SS energy: 9.177 (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: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -917.258698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.258698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.379032 (E_RNA)
where:
Base-Base interactions energy: -640.957
where: short stacking energy: -256.593
Base-Backbone interact. energy: -2.299
local terms energy: -302.122967
where:
bonds (distance) C4'-P energy: -57.206
bonds (distance) P-C4' energy: -62.054
flat angles C4'-P-C4' energy: -68.031
flat angles P-C4'-P energy: -43.907
tors. eta vs tors. theta energy: -70.926
Dist. restrs. and SS energy: 28.120 (S_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: -1407.925079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.925079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.381210 (E_RNA)
where:
Base-Base interactions energy: -995.900
where: short stacking energy: -419.957
Base-Backbone interact. energy: 2.252
local terms energy: -415.733287
where:
bonds (distance) C4'-P energy: -73.871
bonds (distance) P-C4' energy: -75.133
flat angles C4'-P-C4' energy: -86.728
flat angles P-C4'-P energy: -55.623
tors. eta vs tors. theta energy: -124.378
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: 386
Temperature: 0.950000
Total energy: -1353.402526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.402526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.332194 (E_RNA)
where:
Base-Base interactions energy: -980.627
where: short stacking energy: -398.597
Base-Backbone interact. energy: -1.716
local terms energy: -373.989372
where:
bonds (distance) C4'-P energy: -62.568
bonds (distance) P-C4' energy: -68.016
flat angles C4'-P-C4' energy: -78.454
flat angles P-C4'-P energy: -51.116
tors. eta vs tors. theta energy: -113.836
Dist. restrs. and SS energy: 2.930 (S_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: 386
Temperature: 1.000000
Total energy: -1299.112595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.112595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.277569 (E_RNA)
where:
Base-Base interactions energy: -921.776
where: short stacking energy: -375.890
Base-Backbone interact. energy: -0.424
local terms energy: -381.077677
where:
bonds (distance) C4'-P energy: -63.206
bonds (distance) P-C4' energy: -76.928
flat angles C4'-P-C4' energy: -85.227
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -103.823
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: 4, replica: 7
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1283.320432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.320432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.233569 (E_RNA)
where:
Base-Base interactions energy: -928.270
where: short stacking energy: -354.522
Base-Backbone interact. energy: -0.618
local terms energy: -357.345376
where:
bonds (distance) C4'-P energy: -64.939
bonds (distance) P-C4' energy: -67.919
flat angles C4'-P-C4' energy: -84.177
flat angles P-C4'-P energy: -51.364
tors. eta vs tors. theta energy: -88.946
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: 5, replica: 6
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1216.392037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.392037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.945351 (E_RNA)
where:
Base-Base interactions energy: -888.898
where: short stacking energy: -342.287
Base-Backbone interact. energy: -1.535
local terms energy: -330.512589
where:
bonds (distance) C4'-P energy: -53.761
bonds (distance) P-C4' energy: -59.555
flat angles C4'-P-C4' energy: -66.995
flat angles P-C4'-P energy: -53.475
tors. eta vs tors. theta energy: -96.728
Dist. restrs. and SS energy: 4.553 (S_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: 386
Temperature: 1.150000
Total energy: -1189.285863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.285863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.834770 (E_RNA)
where:
Base-Base interactions energy: -853.028
where: short stacking energy: -355.659
Base-Backbone interact. energy: 2.643
local terms energy: -349.449887
where:
bonds (distance) C4'-P energy: -57.757
bonds (distance) P-C4' energy: -69.322
flat angles C4'-P-C4' energy: -82.227
flat angles P-C4'-P energy: -47.662
tors. eta vs tors. theta energy: -92.482
Dist. restrs. and SS energy: 10.549 (S_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: -1111.147351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.147351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.037180 (E_RNA)
where:
Base-Base interactions energy: -792.858
where: short stacking energy: -299.278
Base-Backbone interact. energy: -0.351
local terms energy: -327.828284
where:
bonds (distance) C4'-P energy: -64.673
bonds (distance) P-C4' energy: -57.367
flat angles C4'-P-C4' energy: -80.146
flat angles P-C4'-P energy: -45.577
tors. eta vs tors. theta energy: -80.064
Dist. restrs. and SS energy: 9.890 (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: 9
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -1023.953047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.953047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.825849 (E_RNA)
where:
Base-Base interactions energy: -717.942
where: short stacking energy: -302.458
Base-Backbone interact. energy: -0.581
local terms energy: -319.302200
where:
bonds (distance) C4'-P energy: -65.673
bonds (distance) P-C4' energy: -68.290
flat angles C4'-P-C4' energy: -71.383
flat angles P-C4'-P energy: -41.178
tors. eta vs tors. theta energy: -72.778
Dist. restrs. and SS energy: 13.873 (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: 2
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -1046.608357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.608357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.720534 (E_RNA)
where:
Base-Base interactions energy: -783.774
where: short stacking energy: -309.412
Base-Backbone interact. energy: 0.220
local terms energy: -271.166416
where:
bonds (distance) C4'-P energy: -38.982
bonds (distance) P-C4' energy: -52.794
flat angles C4'-P-C4' energy: -60.193
flat angles P-C4'-P energy: -34.908
tors. eta vs tors. theta energy: -84.289
Dist. restrs. and SS energy: 8.112 (S_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: 386
Temperature: 1.350000
Total energy: -859.762856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.762856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.141410 (E_RNA)
where:
Base-Base interactions energy: -628.439
where: short stacking energy: -228.873
Base-Backbone interact. energy: 1.953
local terms energy: -250.654771
where:
bonds (distance) C4'-P energy: -46.847
bonds (distance) P-C4' energy: -58.532
flat angles C4'-P-C4' energy: -58.751
flat angles P-C4'-P energy: -33.082
tors. eta vs tors. theta energy: -53.443
Dist. restrs. and SS energy: 17.379 (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: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1393.894318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.894318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.483714 (E_RNA)
where:
Base-Base interactions energy: -986.795
where: short stacking energy: -410.389
Base-Backbone interact. energy: -0.092
local terms energy: -408.596103
where:
bonds (distance) C4'-P energy: -78.402
bonds (distance) P-C4' energy: -68.420
flat angles C4'-P-C4' energy: -82.066
flat angles P-C4'-P energy: -58.724
tors. eta vs tors. theta energy: -120.984
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: 2, replica: 8
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1360.237478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.237478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.615441 (E_RNA)
where:
Base-Base interactions energy: -963.971
where: short stacking energy: -396.807
Base-Backbone interact. energy: -2.062
local terms energy: -396.582712
where:
bonds (distance) C4'-P energy: -71.448
bonds (distance) P-C4' energy: -73.564
flat angles C4'-P-C4' energy: -85.693
flat angles P-C4'-P energy: -51.953
tors. eta vs tors. theta energy: -113.926
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: 3, replica: 4
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1326.197837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.197837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.395901 (E_RNA)
where:
Base-Base interactions energy: -958.951
where: short stacking energy: -368.138
Base-Backbone interact. energy: -0.446
local terms energy: -370.998682
where:
bonds (distance) C4'-P energy: -70.134
bonds (distance) P-C4' energy: -71.542
flat angles C4'-P-C4' energy: -80.454
flat angles P-C4'-P energy: -49.541
tors. eta vs tors. theta energy: -99.328
Dist. restrs. and SS energy: 4.198 (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: 7
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1294.572027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.572027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.756116 (E_RNA)
where:
Base-Base interactions energy: -928.528
where: short stacking energy: -373.078
Base-Backbone interact. energy: 1.609
local terms energy: -369.837262
where:
bonds (distance) C4'-P energy: -66.059
bonds (distance) P-C4' energy: -66.133
flat angles C4'-P-C4' energy: -79.361
flat angles P-C4'-P energy: -59.894
tors. eta vs tors. theta energy: -98.391
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: 5, replica: 6
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1210.091582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.091582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.946371 (E_RNA)
where:
Base-Base interactions energy: -887.098
where: short stacking energy: -357.448
Base-Backbone interact. energy: -1.123
local terms energy: -328.725966
where:
bonds (distance) C4'-P energy: -49.399
bonds (distance) P-C4' energy: -62.627
flat angles C4'-P-C4' energy: -76.083
flat angles P-C4'-P energy: -45.682
tors. eta vs tors. theta energy: -94.934
Dist. restrs. and SS energy: 6.855 (S_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: 387
Temperature: 1.150000
Total energy: -1212.412109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.412109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.386196 (E_RNA)
where:
Base-Base interactions energy: -870.686
where: short stacking energy: -351.564
Base-Backbone interact. energy: -1.165
local terms energy: -347.535637
where:
bonds (distance) C4'-P energy: -56.445
bonds (distance) P-C4' energy: -67.754
flat angles C4'-P-C4' energy: -66.973
flat angles P-C4'-P energy: -53.434
tors. eta vs tors. theta energy: -102.930
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: 7, replica: 1
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -1103.820363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.820363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.629542 (E_RNA)
where:
Base-Base interactions energy: -793.018
where: short stacking energy: -306.347
Base-Backbone interact. energy: -1.671
local terms energy: -311.940221
where:
bonds (distance) C4'-P energy: -48.605
bonds (distance) P-C4' energy: -60.165
flat angles C4'-P-C4' energy: -75.449
flat angles P-C4'-P energy: -39.483
tors. eta vs tors. theta energy: -88.239
Dist. restrs. and SS energy: 2.809 (S_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: 387
Temperature: 1.250000
Total energy: -1030.210055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.210055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.862194 (E_RNA)
where:
Base-Base interactions energy: -736.054
where: short stacking energy: -281.307
Base-Backbone interact. energy: -1.928
local terms energy: -305.879789
where:
bonds (distance) C4'-P energy: -42.491
bonds (distance) P-C4' energy: -71.960
flat angles C4'-P-C4' energy: -66.881
flat angles P-C4'-P energy: -47.492
tors. eta vs tors. theta energy: -77.056
Dist. restrs. and SS energy: 13.652 (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: 387
Temperature: 1.300000
Total energy: -1033.405444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.405444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.664869 (E_RNA)
where:
Base-Base interactions energy: -747.319
where: short stacking energy: -310.226
Base-Backbone interact. energy: -1.433
local terms energy: -297.912837
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -54.945
flat angles C4'-P-C4' energy: -65.535
flat angles P-C4'-P energy: -37.798
tors. eta vs tors. theta energy: -82.097
Dist. restrs. and SS energy: 13.259 (S_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: 387
Temperature: 1.350000
Total energy: -890.894662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.894662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.523423 (E_RNA)
where:
Base-Base interactions energy: -653.853
where: short stacking energy: -245.577
Base-Backbone interact. energy: 0.337
local terms energy: -256.007465
where:
bonds (distance) C4'-P energy: -59.419
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -59.969
flat angles P-C4'-P energy: -15.330
tors. eta vs tors. theta energy: -58.340
Dist. restrs. and SS energy: 18.629 (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: 5
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1408.913426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.913426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.210811 (E_RNA)
where:
Base-Base interactions energy: -995.495
where: short stacking energy: -415.301
Base-Backbone interact. energy: -1.824
local terms energy: -412.892152
where:
bonds (distance) C4'-P energy: -69.260
bonds (distance) P-C4' energy: -79.556
flat angles C4'-P-C4' energy: -79.420
flat angles P-C4'-P energy: -62.815
tors. eta vs tors. theta energy: -121.841
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: 8
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1370.306475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.306475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.862329 (E_RNA)
where:
Base-Base interactions energy: -980.221
where: short stacking energy: -390.248
Base-Backbone interact. energy: 1.129
local terms energy: -393.770179
where:
bonds (distance) C4'-P energy: -70.119
bonds (distance) P-C4' energy: -71.623
flat angles C4'-P-C4' energy: -80.808
flat angles P-C4'-P energy: -60.718
tors. eta vs tors. theta energy: -110.501
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: 3, replica: 7
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1322.356953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.356953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.609086 (E_RNA)
where:
Base-Base interactions energy: -942.799
where: short stacking energy: -379.803
Base-Backbone interact. energy: -1.258
local terms energy: -381.552209
where:
bonds (distance) C4'-P energy: -66.535
bonds (distance) P-C4' energy: -73.551
flat angles C4'-P-C4' energy: -76.016
flat angles P-C4'-P energy: -62.883
tors. eta vs tors. theta energy: -102.567
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: 4, replica: 4
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1299.937459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.937459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.766039 (E_RNA)
where:
Base-Base interactions energy: -951.548
where: short stacking energy: -366.285
Base-Backbone interact. energy: -0.004
local terms energy: -352.213902
where:
bonds (distance) C4'-P energy: -66.814
bonds (distance) P-C4' energy: -56.731
flat angles C4'-P-C4' energy: -84.352
flat angles P-C4'-P energy: -49.123
tors. eta vs tors. theta energy: -95.194
Dist. restrs. and SS energy: 3.829 (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: 10
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1206.502640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.502640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.856132 (E_RNA)
where:
Base-Base interactions energy: -876.338
where: short stacking energy: -340.690
Base-Backbone interact. energy: -2.653
local terms energy: -334.865296
where:
bonds (distance) C4'-P energy: -64.965
bonds (distance) P-C4' energy: -59.724
flat angles C4'-P-C4' energy: -74.997
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -90.700
Dist. restrs. and SS energy: 7.353 (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: 6
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1198.234758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.234758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.465580 (E_RNA)
where:
Base-Base interactions energy: -854.861
where: short stacking energy: -336.193
Base-Backbone interact. energy: 0.712
local terms energy: -351.316830
where:
bonds (distance) C4'-P energy: -60.159
bonds (distance) P-C4' energy: -65.796
flat angles C4'-P-C4' energy: -74.317
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -96.060
Dist. restrs. and SS energy: 7.231 (S_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: -1105.895138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.895138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.526683 (E_RNA)
where:
Base-Base interactions energy: -796.341
where: short stacking energy: -319.180
Base-Backbone interact. energy: 4.332
local terms energy: -321.517580
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -56.568
flat angles C4'-P-C4' energy: -75.895
flat angles P-C4'-P energy: -39.819
tors. eta vs tors. theta energy: -90.516
Dist. restrs. and SS energy: 7.632 (S_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: 388
Temperature: 1.250000
Total energy: -1036.576229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.576229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.606309 (E_RNA)
where:
Base-Base interactions energy: -758.743
where: short stacking energy: -299.736
Base-Backbone interact. energy: 0.257
local terms energy: -286.120121
where:
bonds (distance) C4'-P energy: -54.043
bonds (distance) P-C4' energy: -56.114
flat angles C4'-P-C4' energy: -57.881
flat angles P-C4'-P energy: -37.298
tors. eta vs tors. theta energy: -80.785
Dist. restrs. and SS energy: 8.030 (S_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: 388
Temperature: 1.300000
Total energy: -1033.364289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.364289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.332473 (E_RNA)
where:
Base-Base interactions energy: -744.607
where: short stacking energy: -309.587
Base-Backbone interact. energy: 0.060
local terms energy: -302.785934
where:
bonds (distance) C4'-P energy: -52.793
bonds (distance) P-C4' energy: -62.672
flat angles C4'-P-C4' energy: -64.683
flat angles P-C4'-P energy: -37.328
tors. eta vs tors. theta energy: -85.309
Dist. restrs. and SS energy: 13.968 (S_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: 388
Temperature: 1.350000
Total energy: -884.954626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.954626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.989477 (E_RNA)
where:
Base-Base interactions energy: -646.566
where: short stacking energy: -258.089
Base-Backbone interact. energy: -0.573
local terms energy: -260.850583
where:
bonds (distance) C4'-P energy: -49.713
bonds (distance) P-C4' energy: -58.227
flat angles C4'-P-C4' energy: -53.599
flat angles P-C4'-P energy: -32.732
tors. eta vs tors. theta energy: -66.578
Dist. restrs. and SS energy: 23.035 (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: 5
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1408.560631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.560631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.918240 (E_RNA)
where:
Base-Base interactions energy: -1002.437
where: short stacking energy: -426.695
Base-Backbone interact. energy: -0.262
local terms energy: -408.219168
where:
bonds (distance) C4'-P energy: -80.393
bonds (distance) P-C4' energy: -68.682
flat angles C4'-P-C4' energy: -88.310
flat angles P-C4'-P energy: -46.464
tors. eta vs tors. theta energy: -124.370
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: 2, replica: 8
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1375.321283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.321283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.223761 (E_RNA)
where:
Base-Base interactions energy: -992.692
where: short stacking energy: -416.236
Base-Backbone interact. energy: 0.379
local terms energy: -385.910307
where:
bonds (distance) C4'-P energy: -68.615
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -85.037
flat angles P-C4'-P energy: -54.769
tors. eta vs tors. theta energy: -111.700
Dist. restrs. and SS energy: 2.902 (S_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: 389
Temperature: 1.000000
Total energy: -1297.334449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.334449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.931774 (E_RNA)
where:
Base-Base interactions energy: -940.010
where: short stacking energy: -367.232
Base-Backbone interact. energy: -0.160
local terms energy: -360.761477
where:
bonds (distance) C4'-P energy: -66.575
bonds (distance) P-C4' energy: -68.003
flat angles C4'-P-C4' energy: -83.564
flat angles P-C4'-P energy: -45.427
tors. eta vs tors. theta energy: -97.192
Dist. restrs. and SS energy: 3.597 (S_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: 389
Temperature: 1.050000
Total energy: -1287.097418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.097418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.145239 (E_RNA)
where:
Base-Base interactions energy: -955.815
where: short stacking energy: -363.166
Base-Backbone interact. energy: 0.410
local terms energy: -336.740460
where:
bonds (distance) C4'-P energy: -47.481
bonds (distance) P-C4' energy: -65.976
flat angles C4'-P-C4' energy: -83.375
flat angles P-C4'-P energy: -43.478
tors. eta vs tors. theta energy: -96.430
Dist. restrs. and SS energy: 5.048 (S_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: 389
Temperature: 1.100000
Total energy: -1237.170153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.170153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.054905 (E_RNA)
where:
Base-Base interactions energy: -888.661
where: short stacking energy: -362.534
Base-Backbone interact. energy: 3.179
local terms energy: -357.573529
where:
bonds (distance) C4'-P energy: -65.211
bonds (distance) P-C4' energy: -68.152
flat angles C4'-P-C4' energy: -75.293
flat angles P-C4'-P energy: -48.633
tors. eta vs tors. theta energy: -100.284
Dist. restrs. and SS energy: 5.885 (S_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: 389
Temperature: 1.150000
Total energy: -1193.496983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.496983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.604466 (E_RNA)
where:
Base-Base interactions energy: -862.622
where: short stacking energy: -341.468
Base-Backbone interact. energy: -1.036
local terms energy: -337.945604
where:
bonds (distance) C4'-P energy: -55.492
bonds (distance) P-C4' energy: -66.222
flat angles C4'-P-C4' energy: -65.298
flat angles P-C4'-P energy: -51.359
tors. eta vs tors. theta energy: -99.574
Dist. restrs. and SS energy: 8.107 (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: 1
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1106.841456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.841456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.464926 (E_RNA)
where:
Base-Base interactions energy: -795.008
where: short stacking energy: -309.641
Base-Backbone interact. energy: 0.663
local terms energy: -326.120022
where:
bonds (distance) C4'-P energy: -64.325
bonds (distance) P-C4' energy: -58.410
flat angles C4'-P-C4' energy: -73.843
flat angles P-C4'-P energy: -42.514
tors. eta vs tors. theta energy: -87.028
Dist. restrs. and SS energy: 13.623 (S_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: 389
Temperature: 1.250000
Total energy: -1077.167523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.167523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.329001 (E_RNA)
where:
Base-Base interactions energy: -772.289
where: short stacking energy: -323.198
Base-Backbone interact. energy: 1.588
local terms energy: -320.627722
where:
bonds (distance) C4'-P energy: -63.272
bonds (distance) P-C4' energy: -65.011
flat angles C4'-P-C4' energy: -66.845
flat angles P-C4'-P energy: -38.555
tors. eta vs tors. theta energy: -86.946
Dist. restrs. and SS energy: 14.161 (S_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: 389
Temperature: 1.300000
Total energy: -1000.980669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.980669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.590849 (E_RNA)
where:
Base-Base interactions energy: -708.595
where: short stacking energy: -285.729
Base-Backbone interact. energy: -1.857
local terms energy: -305.139345
where:
bonds (distance) C4'-P energy: -53.208
bonds (distance) P-C4' energy: -63.890
flat angles C4'-P-C4' energy: -67.802
flat angles P-C4'-P energy: -38.314
tors. eta vs tors. theta energy: -81.925
Dist. restrs. and SS energy: 14.610 (S_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: 389
Temperature: 1.350000
Total energy: -866.736165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.736165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.688598 (E_RNA)
where:
Base-Base interactions energy: -599.722
where: short stacking energy: -246.693
Base-Backbone interact. energy: 0.278
local terms energy: -287.244707
where:
bonds (distance) C4'-P energy: -57.896
bonds (distance) P-C4' energy: -54.081
flat angles C4'-P-C4' energy: -59.844
flat angles P-C4'-P energy: -50.358
tors. eta vs tors. theta energy: -65.066
Dist. restrs. and SS energy: 19.952 (S_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: 390
Temperature: 0.900000
Total energy: -1397.837210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.837210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.449706 (E_RNA)
where:
Base-Base interactions energy: -995.939
where: short stacking energy: -414.276
Base-Backbone interact. energy: -0.745
local terms energy: -403.765455
where:
bonds (distance) C4'-P energy: -73.333
bonds (distance) P-C4' energy: -71.319
flat angles C4'-P-C4' energy: -82.753
flat angles P-C4'-P energy: -57.137
tors. eta vs tors. theta energy: -119.223
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: 2, replica: 5
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1385.845575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.845575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.970077 (E_RNA)
where:
Base-Base interactions energy: -998.190
where: short stacking energy: -412.881
Base-Backbone interact. energy: -2.147
local terms energy: -387.632556
where:
bonds (distance) C4'-P energy: -67.804
bonds (distance) P-C4' energy: -72.481
flat angles C4'-P-C4' energy: -79.298
flat angles P-C4'-P energy: -49.929
tors. eta vs tors. theta energy: -118.120
Dist. restrs. and SS energy: 2.125 (S_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: 390
Temperature: 1.000000
Total energy: -1322.074657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.074657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.003536 (E_RNA)
where:
Base-Base interactions energy: -963.883
where: short stacking energy: -376.973
Base-Backbone interact. energy: 0.571
local terms energy: -361.691440
where:
bonds (distance) C4'-P energy: -59.611
bonds (distance) P-C4' energy: -72.874
flat angles C4'-P-C4' energy: -80.621
flat angles P-C4'-P energy: -48.530
tors. eta vs tors. theta energy: -100.055
Dist. restrs. and SS energy: 2.929 (S_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: 390
Temperature: 1.050000
Total energy: -1296.370659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.370659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.455542 (E_RNA)
where:
Base-Base interactions energy: -962.870
where: short stacking energy: -372.492
Base-Backbone interact. energy: 6.472
local terms energy: -342.057506
where:
bonds (distance) C4'-P energy: -72.345
bonds (distance) P-C4' energy: -51.743
flat angles C4'-P-C4' energy: -72.018
flat angles P-C4'-P energy: -48.164
tors. eta vs tors. theta energy: -97.787
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: 5, replica: 10
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1229.182138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.955120 (E_RNA)
where:
Base-Base interactions energy: -893.063
where: short stacking energy: -357.954
Base-Backbone interact. energy: 3.138
local terms energy: -344.030628
where:
bonds (distance) C4'-P energy: -54.984
bonds (distance) P-C4' energy: -71.049
flat angles C4'-P-C4' energy: -77.396
flat angles P-C4'-P energy: -42.651
tors. eta vs tors. theta energy: -97.950
Dist. restrs. and SS energy: 4.773 (S_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: 390
Temperature: 1.150000
Total energy: -1198.168632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.168632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.077174 (E_RNA)
where:
Base-Base interactions energy: -868.440
where: short stacking energy: -335.147
Base-Backbone interact. energy: -1.384
local terms energy: -334.253222
where:
bonds (distance) C4'-P energy: -57.988
bonds (distance) P-C4' energy: -66.441
flat angles C4'-P-C4' energy: -74.660
flat angles P-C4'-P energy: -48.989
tors. eta vs tors. theta energy: -86.175
Dist. restrs. and SS energy: 5.909 (S_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: 390
Temperature: 1.200000
Total energy: -1104.372804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.372804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.956633 (E_RNA)
where:
Base-Base interactions energy: -781.844
where: short stacking energy: -315.038
Base-Backbone interact. energy: 1.053
local terms energy: -331.165481
where:
bonds (distance) C4'-P energy: -62.591
bonds (distance) P-C4' energy: -66.516
flat angles C4'-P-C4' energy: -66.518
flat angles P-C4'-P energy: -43.136
tors. eta vs tors. theta energy: -92.404
Dist. restrs. and SS energy: 7.584 (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: 2
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -1064.329470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.329470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.076781 (E_RNA)
where:
Base-Base interactions energy: -787.406
where: short stacking energy: -311.582
Base-Backbone interact. energy: 0.447
local terms energy: -285.118035
where:
bonds (distance) C4'-P energy: -48.205
bonds (distance) P-C4' energy: -59.153
flat angles C4'-P-C4' energy: -64.709
flat angles P-C4'-P energy: -33.456
tors. eta vs tors. theta energy: -79.595
Dist. restrs. and SS energy: 7.747 (S_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: 390
Temperature: 1.300000
Total energy: -973.639993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.639993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.725116 (E_RNA)
where:
Base-Base interactions energy: -708.486
where: short stacking energy: -272.420
Base-Backbone interact. energy: 1.433
local terms energy: -285.672403
where:
bonds (distance) C4'-P energy: -37.294
bonds (distance) P-C4' energy: -71.403
flat angles C4'-P-C4' energy: -62.974
flat angles P-C4'-P energy: -45.715
tors. eta vs tors. theta energy: -68.287
Dist. restrs. and SS energy: 19.085 (S_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: 390
Temperature: 1.350000
Total energy: -876.410927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.410927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.340893 (E_RNA)
where:
Base-Base interactions energy: -630.225
where: short stacking energy: -239.636
Base-Backbone interact. energy: -0.660
local terms energy: -271.456378
where:
bonds (distance) C4'-P energy: -51.181
bonds (distance) P-C4' energy: -59.898
flat angles C4'-P-C4' energy: -64.682
flat angles P-C4'-P energy: -29.294
tors. eta vs tors. theta energy: -66.402
Dist. restrs. and SS energy: 25.930 (S_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: 391
Temperature: 0.900000
Total energy: -1389.376117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.376117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.952029 (E_RNA)
where:
Base-Base interactions energy: -991.771
where: short stacking energy: -409.298
Base-Backbone interact. energy: -0.954
local terms energy: -399.226491
where:
bonds (distance) C4'-P energy: -82.829
bonds (distance) P-C4' energy: -61.642
flat angles C4'-P-C4' energy: -79.971
flat angles P-C4'-P energy: -57.370
tors. eta vs tors. theta energy: -117.414
Dist. restrs. and SS energy: 2.576 (S_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: 391
Temperature: 0.950000
Total energy: -1372.327886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.327886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.014511 (E_RNA)
where:
Base-Base interactions energy: -979.899
where: short stacking energy: -411.639
Base-Backbone interact. energy: -3.165
local terms energy: -390.950320
where:
bonds (distance) C4'-P energy: -68.504
bonds (distance) P-C4' energy: -73.008
flat angles C4'-P-C4' energy: -74.614
flat angles P-C4'-P energy: -57.738
tors. eta vs tors. theta energy: -117.087
Dist. restrs. and SS energy: 1.687 (S_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: 391
Temperature: 1.000000
Total energy: -1334.939379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.939379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.142598 (E_RNA)
where:
Base-Base interactions energy: -959.615
where: short stacking energy: -384.345
Base-Backbone interact. energy: -2.646
local terms energy: -375.881116
where:
bonds (distance) C4'-P energy: -67.227
bonds (distance) P-C4' energy: -64.986
flat angles C4'-P-C4' energy: -80.408
flat angles P-C4'-P energy: -59.076
tors. eta vs tors. theta energy: -104.185
Dist. restrs. and SS energy: 3.203 (S_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: -1250.597438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.597438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.103490 (E_RNA)
where:
Base-Base interactions energy: -904.823
where: short stacking energy: -356.082
Base-Backbone interact. energy: 1.611
local terms energy: -355.891481
where:
bonds (distance) C4'-P energy: -74.529
bonds (distance) P-C4' energy: -61.427
flat angles C4'-P-C4' energy: -69.133
flat angles P-C4'-P energy: -50.941
tors. eta vs tors. theta energy: -99.861
Dist. restrs. and SS energy: 8.506 (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: 7
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1255.364106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.364106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.013533 (E_RNA)
where:
Base-Base interactions energy: -902.945
where: short stacking energy: -358.949
Base-Backbone interact. energy: 2.158
local terms energy: -361.226689
where:
bonds (distance) C4'-P energy: -57.622
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -80.991
flat angles P-C4'-P energy: -56.934
tors. eta vs tors. theta energy: -101.072
Dist. restrs. and SS energy: 6.649 (S_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: 391
Temperature: 1.150000
Total energy: -1176.454997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.454997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.105431 (E_RNA)
where:
Base-Base interactions energy: -862.758
where: short stacking energy: -346.594
Base-Backbone interact. energy: 2.157
local terms energy: -321.504651
where:
bonds (distance) C4'-P energy: -56.970
bonds (distance) P-C4' energy: -55.713
flat angles C4'-P-C4' energy: -63.798
flat angles P-C4'-P energy: -54.947
tors. eta vs tors. theta energy: -90.077
Dist. restrs. and SS energy: 5.650 (S_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: 391
Temperature: 1.200000
Total energy: -1130.268603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.268603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.938927 (E_RNA)
where:
Base-Base interactions energy: -804.816
where: short stacking energy: -302.729
Base-Backbone interact. energy: 7.705
local terms energy: -336.827447
where:
bonds (distance) C4'-P energy: -65.052
bonds (distance) P-C4' energy: -54.465
flat angles C4'-P-C4' energy: -74.741
flat angles P-C4'-P energy: -49.368
tors. eta vs tors. theta energy: -93.202
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: 8, replica: 2
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -1053.717678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.717678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.072229 (E_RNA)
where:
Base-Base interactions energy: -779.645
where: short stacking energy: -310.152
Base-Backbone interact. energy: -1.781
local terms energy: -282.646345
where:
bonds (distance) C4'-P energy: -57.548
bonds (distance) P-C4' energy: -54.799
flat angles C4'-P-C4' energy: -59.125
flat angles P-C4'-P energy: -35.352
tors. eta vs tors. theta energy: -75.823
Dist. restrs. and SS energy: 10.355 (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: 9
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -1038.020463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.020463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.020553 (E_RNA)
where:
Base-Base interactions energy: -758.496
where: short stacking energy: -305.436
Base-Backbone interact. energy: -2.906
local terms energy: -286.618597
where:
bonds (distance) C4'-P energy: -52.674
bonds (distance) P-C4' energy: -64.719
flat angles C4'-P-C4' energy: -54.534
flat angles P-C4'-P energy: -30.445
tors. eta vs tors. theta energy: -84.246
Dist. restrs. and SS energy: 10.000 (S_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: 391
Temperature: 1.350000
Total energy: -885.785482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.218094 (E_RNA)
where:
Base-Base interactions energy: -643.670
where: short stacking energy: -243.243
Base-Backbone interact. energy: 9.644
local terms energy: -272.192208
where:
bonds (distance) C4'-P energy: -63.438
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -50.862
flat angles P-C4'-P energy: -36.791
tors. eta vs tors. theta energy: -63.594
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: 1, replica: 8
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1389.311624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.311624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.107895 (E_RNA)
where:
Base-Base interactions energy: -983.252
where: short stacking energy: -410.798
Base-Backbone interact. energy: -1.245
local terms energy: -406.611415
where:
bonds (distance) C4'-P energy: -78.994
bonds (distance) P-C4' energy: -67.549
flat angles C4'-P-C4' energy: -81.918
flat angles P-C4'-P energy: -64.725
tors. eta vs tors. theta energy: -113.426
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: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1379.066510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.066510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.288755 (E_RNA)
where:
Base-Base interactions energy: -985.627
where: short stacking energy: -416.705
Base-Backbone interact. energy: -2.060
local terms energy: -393.601182
where:
bonds (distance) C4'-P energy: -71.593
bonds (distance) P-C4' energy: -64.286
flat angles C4'-P-C4' energy: -79.476
flat angles P-C4'-P energy: -58.374
tors. eta vs tors. theta energy: -119.872
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: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1305.080467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.080467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.700841 (E_RNA)
where:
Base-Base interactions energy: -932.028
where: short stacking energy: -366.572
Base-Backbone interact. energy: -2.869
local terms energy: -373.804304
where:
bonds (distance) C4'-P energy: -68.212
bonds (distance) P-C4' energy: -70.785
flat angles C4'-P-C4' energy: -76.688
flat angles P-C4'-P energy: -56.713
tors. eta vs tors. theta energy: -101.407
Dist. restrs. and SS energy: 3.620 (S_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: -1252.409201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.409201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.997870 (E_RNA)
where:
Base-Base interactions energy: -896.941
where: short stacking energy: -344.703
Base-Backbone interact. energy: -0.483
local terms energy: -364.574779
where:
bonds (distance) C4'-P energy: -62.660
bonds (distance) P-C4' energy: -72.451
flat angles C4'-P-C4' energy: -79.151
flat angles P-C4'-P energy: -53.632
tors. eta vs tors. theta energy: -96.682
Dist. restrs. and SS energy: 9.589 (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: 7
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1269.195132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.195132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.690896 (E_RNA)
where:
Base-Base interactions energy: -919.263
where: short stacking energy: -366.425
Base-Backbone interact. energy: -2.955
local terms energy: -351.473198
where:
bonds (distance) C4'-P energy: -68.712
bonds (distance) P-C4' energy: -66.535
flat angles C4'-P-C4' energy: -67.218
flat angles P-C4'-P energy: -47.223
tors. eta vs tors. theta energy: -101.785
Dist. restrs. and SS energy: 4.496 (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: 6
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -1195.556727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.556727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.268016 (E_RNA)
where:
Base-Base interactions energy: -864.564
where: short stacking energy: -347.350
Base-Backbone interact. energy: -2.712
local terms energy: -335.991659
where:
bonds (distance) C4'-P energy: -43.513
bonds (distance) P-C4' energy: -74.085
flat angles C4'-P-C4' energy: -71.882
flat angles P-C4'-P energy: -52.878
tors. eta vs tors. theta energy: -93.635
Dist. restrs. and SS energy: 7.711 (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: 392
Temperature: 1.200000
Total energy: -1121.056735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.486725 (E_RNA)
where:
Base-Base interactions energy: -807.823
where: short stacking energy: -314.214
Base-Backbone interact. energy: -4.024
local terms energy: -314.639463
where:
bonds (distance) C4'-P energy: -45.328
bonds (distance) P-C4' energy: -58.166
flat angles C4'-P-C4' energy: -71.333
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -91.723
Dist. restrs. and SS energy: 5.430 (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: 392
Temperature: 1.250000
Total energy: -1096.843632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.843632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.557430 (E_RNA)
where:
Base-Base interactions energy: -811.782
where: short stacking energy: -305.571
Base-Backbone interact. energy: 5.491
local terms energy: -296.267095
where:
bonds (distance) C4'-P energy: -56.149
bonds (distance) P-C4' energy: -57.274
flat angles C4'-P-C4' energy: -62.050
flat angles P-C4'-P energy: -33.618
tors. eta vs tors. theta energy: -87.175
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: 9, replica: 9
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -971.130869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.130869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.377200 (E_RNA)
where:
Base-Base interactions energy: -703.180
where: short stacking energy: -276.096
Base-Backbone interact. energy: 2.635
local terms energy: -289.832446
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -63.243
flat angles C4'-P-C4' energy: -55.615
flat angles P-C4'-P energy: -36.215
tors. eta vs tors. theta energy: -74.509
Dist. restrs. and SS energy: 19.246 (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: 392
Temperature: 1.350000
Total energy: -881.872754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.872754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.143081 (E_RNA)
where:
Base-Base interactions energy: -633.273
where: short stacking energy: -262.865
Base-Backbone interact. energy: 3.913
local terms energy: -278.783259
where:
bonds (distance) C4'-P energy: -55.277
bonds (distance) P-C4' energy: -53.360
flat angles C4'-P-C4' energy: -67.730
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -57.940
Dist. restrs. and SS energy: 26.270 (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: 8
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1393.196223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.196223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.785119 (E_RNA)
where:
Base-Base interactions energy: -1000.475
where: short stacking energy: -428.636
Base-Backbone interact. energy: 0.185
local terms energy: -395.494873
where:
bonds (distance) C4'-P energy: -59.672
bonds (distance) P-C4' energy: -64.855
flat angles C4'-P-C4' energy: -87.321
flat angles P-C4'-P energy: -61.224
tors. eta vs tors. theta energy: -122.424
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: 2, replica: 5
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1367.129182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.129182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.587953 (E_RNA)
where:
Base-Base interactions energy: -988.910
where: short stacking energy: -400.336
Base-Backbone interact. energy: 1.841
local terms energy: -382.519603
where:
bonds (distance) C4'-P energy: -65.576
bonds (distance) P-C4' energy: -70.884
flat angles C4'-P-C4' energy: -79.738
flat angles P-C4'-P energy: -50.222
tors. eta vs tors. theta energy: -116.099
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: 4
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1308.336608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.336608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.771863 (E_RNA)
where:
Base-Base interactions energy: -937.098
where: short stacking energy: -358.873
Base-Backbone interact. energy: -2.482
local terms energy: -372.192019
where:
bonds (distance) C4'-P energy: -63.749
bonds (distance) P-C4' energy: -69.554
flat angles C4'-P-C4' energy: -80.409
flat angles P-C4'-P energy: -58.853
tors. eta vs tors. theta energy: -99.626
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: 4, replica: 7
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1277.921852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.921852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.559724 (E_RNA)
where:
Base-Base interactions energy: -922.171
where: short stacking energy: -362.460
Base-Backbone interact. energy: 1.065
local terms energy: -361.453278
where:
bonds (distance) C4'-P energy: -63.865
bonds (distance) P-C4' energy: -62.693
flat angles C4'-P-C4' energy: -76.313
flat angles P-C4'-P energy: -52.258
tors. eta vs tors. theta energy: -106.324
Dist. restrs. and SS energy: 4.638 (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: 10
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1228.102559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.102559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.915276 (E_RNA)
where:
Base-Base interactions energy: -890.389
where: short stacking energy: -331.605
Base-Backbone interact. energy: 0.704
local terms energy: -342.229564
where:
bonds (distance) C4'-P energy: -65.818
bonds (distance) P-C4' energy: -63.752
flat angles C4'-P-C4' energy: -73.536
flat angles P-C4'-P energy: -48.043
tors. eta vs tors. theta energy: -91.081
Dist. restrs. and SS energy: 3.813 (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: 6
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -1215.885524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.885524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.804418 (E_RNA)
where:
Base-Base interactions energy: -873.568
where: short stacking energy: -354.092
Base-Backbone interact. energy: -0.195
local terms energy: -354.041611
where:
bonds (distance) C4'-P energy: -65.529
bonds (distance) P-C4' energy: -73.576
flat angles C4'-P-C4' energy: -69.912
flat angles P-C4'-P energy: -46.770
tors. eta vs tors. theta energy: -98.255
Dist. restrs. and SS energy: 11.919 (S_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: 393
Temperature: 1.200000
Total energy: -1102.687802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.687802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.582001 (E_RNA)
where:
Base-Base interactions energy: -773.774
where: short stacking energy: -305.366
Base-Backbone interact. energy: 0.427
local terms energy: -335.235174
where:
bonds (distance) C4'-P energy: -62.313
bonds (distance) P-C4' energy: -60.322
flat angles C4'-P-C4' energy: -70.283
flat angles P-C4'-P energy: -53.925
tors. eta vs tors. theta energy: -88.393
Dist. restrs. and SS energy: 5.894 (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: 2
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -1109.528405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.528405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.416646 (E_RNA)
where:
Base-Base interactions energy: -797.092
where: short stacking energy: -311.335
Base-Backbone interact. energy: 1.475
local terms energy: -323.799532
where:
bonds (distance) C4'-P energy: -57.846
bonds (distance) P-C4' energy: -69.229
flat angles C4'-P-C4' energy: -67.258
flat angles P-C4'-P energy: -44.634
tors. eta vs tors. theta energy: -84.833
Dist. restrs. and SS energy: 9.888 (S_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: 393
Temperature: 1.300000
Total energy: -961.415505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.415505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.663239 (E_RNA)
where:
Base-Base interactions energy: -684.979
where: short stacking energy: -271.774
Base-Backbone interact. energy: 0.171
local terms energy: -296.854708
where:
bonds (distance) C4'-P energy: -53.743
bonds (distance) P-C4' energy: -63.105
flat angles C4'-P-C4' energy: -70.466
flat angles P-C4'-P energy: -47.476
tors. eta vs tors. theta energy: -62.064
Dist. restrs. and SS energy: 20.248 (S_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: 393
Temperature: 1.350000
Total energy: -884.634098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.634098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.535995 (E_RNA)
where:
Base-Base interactions energy: -648.644
where: short stacking energy: -254.230
Base-Backbone interact. energy: -1.395
local terms energy: -258.497025
where:
bonds (distance) C4'-P energy: -53.837
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -56.412
flat angles P-C4'-P energy: -37.520
tors. eta vs tors. theta energy: -51.978
Dist. restrs. and SS energy: 23.902 (S_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: 394
Temperature: 0.900000
Total energy: -1397.142386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.142386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.029106 (E_RNA)
where:
Base-Base interactions energy: -986.780
where: short stacking energy: -396.819
Base-Backbone interact. energy: -1.994
local terms energy: -411.254420
where:
bonds (distance) C4'-P energy: -79.550
bonds (distance) P-C4' energy: -75.079
flat angles C4'-P-C4' energy: -75.986
flat angles P-C4'-P energy: -60.974
tors. eta vs tors. theta energy: -119.666
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: 5
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1377.205691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.205691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.300678 (E_RNA)
where:
Base-Base interactions energy: -971.566
where: short stacking energy: -381.316
Base-Backbone interact. energy: -1.454
local terms energy: -405.280878
where:
bonds (distance) C4'-P energy: -70.779
bonds (distance) P-C4' energy: -77.999
flat angles C4'-P-C4' energy: -82.978
flat angles P-C4'-P energy: -62.871
tors. eta vs tors. theta energy: -110.654
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: 4
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1319.869097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.869097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.746860 (E_RNA)
where:
Base-Base interactions energy: -941.087
where: short stacking energy: -355.353
Base-Backbone interact. energy: -2.620
local terms energy: -378.040591
where:
bonds (distance) C4'-P energy: -69.444
bonds (distance) P-C4' energy: -81.886
flat angles C4'-P-C4' energy: -74.863
flat angles P-C4'-P energy: -53.840
tors. eta vs tors. theta energy: -98.007
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: 4, replica: 7
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1285.568821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.568821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.381661 (E_RNA)
where:
Base-Base interactions energy: -936.542
where: short stacking energy: -366.141
Base-Backbone interact. energy: -0.979
local terms energy: -350.861133
where:
bonds (distance) C4'-P energy: -67.015
bonds (distance) P-C4' energy: -64.477
flat angles C4'-P-C4' energy: -67.594
flat angles P-C4'-P energy: -47.633
tors. eta vs tors. theta energy: -104.142
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: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1214.422210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.422210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.786550 (E_RNA)
where:
Base-Base interactions energy: -887.330
where: short stacking energy: -361.069
Base-Backbone interact. energy: -1.550
local terms energy: -331.907325
where:
bonds (distance) C4'-P energy: -44.804
bonds (distance) P-C4' energy: -68.638
flat angles C4'-P-C4' energy: -74.910
flat angles P-C4'-P energy: -50.960
tors. eta vs tors. theta energy: -92.596
Dist. restrs. and SS energy: 6.364 (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: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1199.228155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.228155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.613422 (E_RNA)
where:
Base-Base interactions energy: -885.386
where: short stacking energy: -359.345
Base-Backbone interact. energy: -0.433
local terms energy: -317.793795
where:
bonds (distance) C4'-P energy: -46.707
bonds (distance) P-C4' energy: -53.319
flat angles C4'-P-C4' energy: -71.706
flat angles P-C4'-P energy: -45.016
tors. eta vs tors. theta energy: -101.046
Dist. restrs. and SS energy: 4.385 (S_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: 394
Temperature: 1.200000
Total energy: -1132.651314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.651314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.706286 (E_RNA)
where:
Base-Base interactions energy: -803.269
where: short stacking energy: -316.895
Base-Backbone interact. energy: -1.793
local terms energy: -334.644025
where:
bonds (distance) C4'-P energy: -71.480
bonds (distance) P-C4' energy: -59.245
flat angles C4'-P-C4' energy: -65.070
flat angles P-C4'-P energy: -47.660
tors. eta vs tors. theta energy: -91.189
Dist. restrs. and SS energy: 7.055 (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: 394
Temperature: 1.250000
Total energy: -1083.367639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.367639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.990570 (E_RNA)
where:
Base-Base interactions energy: -781.945
where: short stacking energy: -304.919
Base-Backbone interact. energy: -0.499
local terms energy: -312.546773
where:
bonds (distance) C4'-P energy: -57.848
bonds (distance) P-C4' energy: -67.297
flat angles C4'-P-C4' energy: -68.247
flat angles P-C4'-P energy: -30.970
tors. eta vs tors. theta energy: -88.184
Dist. restrs. and SS energy: 11.623 (S_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: 394
Temperature: 1.300000
Total energy: -967.204657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.204657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.288917 (E_RNA)
where:
Base-Base interactions energy: -690.792
where: short stacking energy: -263.906
Base-Backbone interact. energy: 3.582
local terms energy: -294.078250
where:
bonds (distance) C4'-P energy: -61.169
bonds (distance) P-C4' energy: -57.400
flat angles C4'-P-C4' energy: -62.152
flat angles P-C4'-P energy: -47.252
tors. eta vs tors. theta energy: -66.106
Dist. restrs. and SS energy: 14.084 (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: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -884.242456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.242456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.621239 (E_RNA)
where:
Base-Base interactions energy: -621.250
where: short stacking energy: -250.098
Base-Backbone interact. energy: 0.507
local terms energy: -286.877943
where:
bonds (distance) C4'-P energy: -62.865
bonds (distance) P-C4' energy: -58.304
flat angles C4'-P-C4' energy: -65.270
flat angles P-C4'-P energy: -37.321
tors. eta vs tors. theta energy: -63.118
Dist. restrs. and SS energy: 23.379 (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: 395
Temperature: 0.900000
Total energy: -1406.241720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.241720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.143468 (E_RNA)
where:
Base-Base interactions energy: -1005.596
where: short stacking energy: -417.810
Base-Backbone interact. energy: -2.700
local terms energy: -400.848073
where:
bonds (distance) C4'-P energy: -68.129
bonds (distance) P-C4' energy: -61.225
flat angles C4'-P-C4' energy: -83.763
flat angles P-C4'-P energy: -64.594
tors. eta vs tors. theta energy: -123.137
Dist. restrs. and SS energy: 2.902 (S_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: 395
Temperature: 0.950000
Total energy: -1347.489122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.489122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.640056 (E_RNA)
where:
Base-Base interactions energy: -970.426
where: short stacking energy: -384.732
Base-Backbone interact. energy: 4.203
local terms energy: -385.416608
where:
bonds (distance) C4'-P energy: -74.245
bonds (distance) P-C4' energy: -62.975
flat angles C4'-P-C4' energy: -87.248
flat angles P-C4'-P energy: -58.713
tors. eta vs tors. theta energy: -102.236
Dist. restrs. and SS energy: 4.151 (S_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: 395
Temperature: 1.000000
Total energy: -1360.158330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.158330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.449022 (E_RNA)
where:
Base-Base interactions energy: -969.196
where: short stacking energy: -385.747
Base-Backbone interact. energy: -1.137
local terms energy: -392.116292
where:
bonds (distance) C4'-P energy: -66.619
bonds (distance) P-C4' energy: -74.466
flat angles C4'-P-C4' energy: -77.901
flat angles P-C4'-P energy: -57.971
tors. eta vs tors. theta energy: -115.160
Dist. restrs. and SS energy: 2.291 (S_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: 395
Temperature: 1.050000
Total energy: -1289.680525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.361472 (E_RNA)
where:
Base-Base interactions energy: -927.301
where: short stacking energy: -371.331
Base-Backbone interact. energy: -1.872
local terms energy: -363.188914
where:
bonds (distance) C4'-P energy: -63.972
bonds (distance) P-C4' energy: -71.613
flat angles C4'-P-C4' energy: -74.458
flat angles P-C4'-P energy: -55.464
tors. eta vs tors. theta energy: -97.682
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: 6
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1227.440703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.440703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.842584 (E_RNA)
where:
Base-Base interactions energy: -858.353
where: short stacking energy: -326.644
Base-Backbone interact. energy: -1.073
local terms energy: -372.416156
where:
bonds (distance) C4'-P energy: -78.297
bonds (distance) P-C4' energy: -69.349
flat angles C4'-P-C4' energy: -75.265
flat angles P-C4'-P energy: -53.344
tors. eta vs tors. theta energy: -96.161
Dist. restrs. and SS energy: 4.402 (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: 10
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -1204.489957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.489957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.973297 (E_RNA)
where:
Base-Base interactions energy: -878.644
where: short stacking energy: -352.618
Base-Backbone interact. energy: 1.808
local terms energy: -332.138141
where:
bonds (distance) C4'-P energy: -59.650
bonds (distance) P-C4' energy: -60.330
flat angles C4'-P-C4' energy: -67.591
flat angles P-C4'-P energy: -43.504
tors. eta vs tors. theta energy: -101.063
Dist. restrs. and SS energy: 4.483 (S_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: 395
Temperature: 1.200000
Total energy: -1113.071613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.071613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.327068 (E_RNA)
where:
Base-Base interactions energy: -797.042
where: short stacking energy: -325.541
Base-Backbone interact. energy: -1.228
local terms energy: -328.057384
where:
bonds (distance) C4'-P energy: -62.867
bonds (distance) P-C4' energy: -71.805
flat angles C4'-P-C4' energy: -62.597
flat angles P-C4'-P energy: -48.795
tors. eta vs tors. theta energy: -81.993
Dist. restrs. and SS energy: 13.255 (S_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: -1102.911556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.823650 (E_RNA)
where:
Base-Base interactions energy: -791.490
where: short stacking energy: -309.736
Base-Backbone interact. energy: 3.805
local terms energy: -322.138279
where:
bonds (distance) C4'-P energy: -53.555
bonds (distance) P-C4' energy: -68.187
flat angles C4'-P-C4' energy: -62.976
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -99.293
Dist. restrs. and SS energy: 6.912 (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: 9
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -987.204586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.204586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.076556 (E_RNA)
where:
Base-Base interactions energy: -725.406
where: short stacking energy: -293.224
Base-Backbone interact. energy: -2.802
local terms energy: -276.868565
where:
bonds (distance) C4'-P energy: -58.878
bonds (distance) P-C4' energy: -52.388
flat angles C4'-P-C4' energy: -53.288
flat angles P-C4'-P energy: -41.033
tors. eta vs tors. theta energy: -71.282
Dist. restrs. and SS energy: 17.872 (S_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: 395
Temperature: 1.350000
Total energy: -875.714186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.714186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.634739 (E_RNA)
where:
Base-Base interactions energy: -613.878
where: short stacking energy: -216.698
Base-Backbone interact. energy: -1.195
local terms energy: -272.561586
where:
bonds (distance) C4'-P energy: -60.605
bonds (distance) P-C4' energy: -55.201
flat angles C4'-P-C4' energy: -70.371
flat angles P-C4'-P energy: -33.880
tors. eta vs tors. theta energy: -52.503
Dist. restrs. and SS energy: 11.921 (S_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: 396
Temperature: 0.900000
Total energy: -1387.367302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.367302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.586283 (E_RNA)
where:
Base-Base interactions energy: -998.669
where: short stacking energy: -414.691
Base-Backbone interact. energy: -1.144
local terms energy: -390.774005
where:
bonds (distance) C4'-P energy: -67.375
bonds (distance) P-C4' energy: -74.761
flat angles C4'-P-C4' energy: -84.294
flat angles P-C4'-P energy: -45.749
tors. eta vs tors. theta energy: -118.595
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: 2, replica: 4
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1340.419878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.116740 (E_RNA)
where:
Base-Base interactions energy: -970.725
where: short stacking energy: -384.092
Base-Backbone interact. energy: -2.078
local terms energy: -371.313878
where:
bonds (distance) C4'-P energy: -67.366
bonds (distance) P-C4' energy: -72.792
flat angles C4'-P-C4' energy: -77.005
flat angles P-C4'-P energy: -50.846
tors. eta vs tors. theta energy: -103.305
Dist. restrs. and SS energy: 3.697 (S_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: 396
Temperature: 1.000000
Total energy: -1350.149433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.149433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.851700 (E_RNA)
where:
Base-Base interactions energy: -967.835
where: short stacking energy: -386.432
Base-Backbone interact. energy: -0.843
local terms energy: -383.173788
where:
bonds (distance) C4'-P energy: -65.889
bonds (distance) P-C4' energy: -74.431
flat angles C4'-P-C4' energy: -82.441
flat angles P-C4'-P energy: -51.384
tors. eta vs tors. theta energy: -109.028
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: 4, replica: 7
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1280.543054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.543054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.926832 (E_RNA)
where:
Base-Base interactions energy: -922.702
where: short stacking energy: -376.552
Base-Backbone interact. energy: -1.662
local terms energy: -362.562631
where:
bonds (distance) C4'-P energy: -69.593
bonds (distance) P-C4' energy: -70.371
flat angles C4'-P-C4' energy: -72.610
flat angles P-C4'-P energy: -47.426
tors. eta vs tors. theta energy: -102.563
Dist. restrs. and SS energy: 6.384 (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: 6
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1205.478093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.478093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.805549 (E_RNA)
where:
Base-Base interactions energy: -868.994
where: short stacking energy: -331.649
Base-Backbone interact. energy: -1.362
local terms energy: -342.448778
where:
bonds (distance) C4'-P energy: -71.469
bonds (distance) P-C4' energy: -60.354
flat angles C4'-P-C4' energy: -79.737
flat angles P-C4'-P energy: -41.584
tors. eta vs tors. theta energy: -89.305
Dist. restrs. and SS energy: 7.327 (S_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: -1192.593885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.593885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.473512 (E_RNA)
where:
Base-Base interactions energy: -871.879
where: short stacking energy: -337.658
Base-Backbone interact. energy: -2.571
local terms energy: -329.023051
where:
bonds (distance) C4'-P energy: -52.359
bonds (distance) P-C4' energy: -62.288
flat angles C4'-P-C4' energy: -74.523
flat angles P-C4'-P energy: -49.309
tors. eta vs tors. theta energy: -90.544
Dist. restrs. and SS energy: 10.880 (S_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: 396
Temperature: 1.200000
Total energy: -1128.417758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.417758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.545628 (E_RNA)
where:
Base-Base interactions energy: -810.601
where: short stacking energy: -322.903
Base-Backbone interact. energy: 0.409
local terms energy: -327.353923
where:
bonds (distance) C4'-P energy: -64.953
bonds (distance) P-C4' energy: -68.556
flat angles C4'-P-C4' energy: -71.253
flat angles P-C4'-P energy: -33.106
tors. eta vs tors. theta energy: -89.486
Dist. restrs. and SS energy: 9.128 (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: 1
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -1117.916947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.916947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.162997 (E_RNA)
where:
Base-Base interactions energy: -806.905
where: short stacking energy: -312.573
Base-Backbone interact. energy: 3.778
local terms energy: -323.035291
where:
bonds (distance) C4'-P energy: -54.769
bonds (distance) P-C4' energy: -61.551
flat angles C4'-P-C4' energy: -68.348
flat angles P-C4'-P energy: -44.324
tors. eta vs tors. theta energy: -94.044
Dist. restrs. and SS energy: 8.246 (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: 9
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -1043.464100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.464100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.192008 (E_RNA)
where:
Base-Base interactions energy: -750.124
where: short stacking energy: -294.765
Base-Backbone interact. energy: 0.638
local terms energy: -304.706495
where:
bonds (distance) C4'-P energy: -59.482
bonds (distance) P-C4' energy: -52.533
flat angles C4'-P-C4' energy: -69.984
flat angles P-C4'-P energy: -44.425
tors. eta vs tors. theta energy: -78.282
Dist. restrs. and SS energy: 10.728 (S_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: 396
Temperature: 1.350000
Total energy: -905.108499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.108499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.742088 (E_RNA)
where:
Base-Base interactions energy: -648.615
where: short stacking energy: -246.136
Base-Backbone interact. energy: -0.700
local terms energy: -269.427190
where:
bonds (distance) C4'-P energy: -42.234
bonds (distance) P-C4' energy: -69.830
flat angles C4'-P-C4' energy: -59.215
flat angles P-C4'-P energy: -34.750
tors. eta vs tors. theta energy: -63.398
Dist. restrs. and SS energy: 13.634 (S_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: 397
Temperature: 0.900000
Total energy: -1396.464691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.464691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.148886 (E_RNA)
where:
Base-Base interactions energy: -1001.986
where: short stacking energy: -420.880
Base-Backbone interact. energy: 1.686
local terms energy: -398.849116
where:
bonds (distance) C4'-P energy: -69.498
bonds (distance) P-C4' energy: -73.061
flat angles C4'-P-C4' energy: -82.257
flat angles P-C4'-P energy: -54.790
tors. eta vs tors. theta energy: -119.244
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: 2, replica: 5
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1383.376418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.376418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.910288 (E_RNA)
where:
Base-Base interactions energy: -983.502
where: short stacking energy: -399.988
Base-Backbone interact. energy: -1.959
local terms energy: -399.448981
where:
bonds (distance) C4'-P energy: -70.011
bonds (distance) P-C4' energy: -72.612
flat angles C4'-P-C4' energy: -78.188
flat angles P-C4'-P energy: -61.055
tors. eta vs tors. theta energy: -117.583
Dist. restrs. and SS energy: 1.534 (S_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: 397
Temperature: 1.000000
Total energy: -1319.467285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.467285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.641851 (E_RNA)
where:
Base-Base interactions energy: -952.372
where: short stacking energy: -372.260
Base-Backbone interact. energy: -1.666
local terms energy: -369.604510
where:
bonds (distance) C4'-P energy: -66.265
bonds (distance) P-C4' energy: -62.632
flat angles C4'-P-C4' energy: -81.533
flat angles P-C4'-P energy: -60.886
tors. eta vs tors. theta energy: -98.288
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: 4, replica: 7
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1297.382980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.382980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.268982 (E_RNA)
where:
Base-Base interactions energy: -951.081
where: short stacking energy: -372.265
Base-Backbone interact. energy: 0.848
local terms energy: -353.036005
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -69.233
flat angles C4'-P-C4' energy: -72.584
flat angles P-C4'-P energy: -53.017
tors. eta vs tors. theta energy: -97.403
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: 5, replica: 6
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1218.590160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.590160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.050862 (E_RNA)
where:
Base-Base interactions energy: -876.778
where: short stacking energy: -358.061
Base-Backbone interact. energy: -0.039
local terms energy: -347.233469
where:
bonds (distance) C4'-P energy: -62.750
bonds (distance) P-C4' energy: -67.623
flat angles C4'-P-C4' energy: -75.493
flat angles P-C4'-P energy: -48.003
tors. eta vs tors. theta energy: -93.364
Dist. restrs. and SS energy: 5.461 (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: 10
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1190.791027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.791027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.800303 (E_RNA)
where:
Base-Base interactions energy: -852.792
where: short stacking energy: -322.795
Base-Backbone interact. energy: 2.015
local terms energy: -348.023175
where:
bonds (distance) C4'-P energy: -59.159
bonds (distance) P-C4' energy: -69.173
flat angles C4'-P-C4' energy: -77.118
flat angles P-C4'-P energy: -44.808
tors. eta vs tors. theta energy: -97.765
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: 7, replica: 2
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1119.608397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.608397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.308908 (E_RNA)
where:
Base-Base interactions energy: -803.978
where: short stacking energy: -326.427
Base-Backbone interact. energy: -0.834
local terms energy: -327.496599
where:
bonds (distance) C4'-P energy: -59.956
bonds (distance) P-C4' energy: -55.878
flat angles C4'-P-C4' energy: -72.155
flat angles P-C4'-P energy: -40.714
tors. eta vs tors. theta energy: -98.794
Dist. restrs. and SS energy: 12.701 (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: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1105.536916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.536916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.175550 (E_RNA)
where:
Base-Base interactions energy: -787.783
where: short stacking energy: -332.665
Base-Backbone interact. energy: -1.844
local terms energy: -322.548935
where:
bonds (distance) C4'-P energy: -64.537
bonds (distance) P-C4' energy: -55.626
flat angles C4'-P-C4' energy: -70.780
flat angles P-C4'-P energy: -43.456
tors. eta vs tors. theta energy: -88.150
Dist. restrs. and SS energy: 6.639 (S_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: 397
Temperature: 1.300000
Total energy: -1051.706383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.706383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.632146 (E_RNA)
where:
Base-Base interactions energy: -756.155
where: short stacking energy: -289.117
Base-Backbone interact. energy: -1.098
local terms energy: -307.378241
where:
bonds (distance) C4'-P energy: -53.488
bonds (distance) P-C4' energy: -79.369
flat angles C4'-P-C4' energy: -63.303
flat angles P-C4'-P energy: -33.914
tors. eta vs tors. theta energy: -77.304
Dist. restrs. and SS energy: 12.926 (S_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: 397
Temperature: 1.350000
Total energy: -937.115251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.115251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.409161 (E_RNA)
where:
Base-Base interactions energy: -674.831
where: short stacking energy: -262.745
Base-Backbone interact. energy: -2.147
local terms energy: -281.431141
where:
bonds (distance) C4'-P energy: -51.368
bonds (distance) P-C4' energy: -61.945
flat angles C4'-P-C4' energy: -57.904
flat angles P-C4'-P energy: -40.159
tors. eta vs tors. theta energy: -70.055
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: 1, replica: 5
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1380.466061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.466061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.919366 (E_RNA)
where:
Base-Base interactions energy: -983.815
where: short stacking energy: -403.262
Base-Backbone interact. energy: -0.834
local terms energy: -398.269639
where:
bonds (distance) C4'-P energy: -76.651
bonds (distance) P-C4' energy: -66.669
flat angles C4'-P-C4' energy: -82.055
flat angles P-C4'-P energy: -54.796
tors. eta vs tors. theta energy: -118.099
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: 398
Temperature: 0.950000
Total energy: -1384.052246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.052246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.599886 (E_RNA)
where:
Base-Base interactions energy: -982.866
where: short stacking energy: -405.359
Base-Backbone interact. energy: -1.086
local terms energy: -402.648025
where:
bonds (distance) C4'-P energy: -73.251
bonds (distance) P-C4' energy: -71.901
flat angles C4'-P-C4' energy: -81.037
flat angles P-C4'-P energy: -59.037
tors. eta vs tors. theta energy: -117.423
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: 4
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1316.096220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.096220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.573006 (E_RNA)
where:
Base-Base interactions energy: -963.511
where: short stacking energy: -363.798
Base-Backbone interact. energy: -1.477
local terms energy: -353.585404
where:
bonds (distance) C4'-P energy: -72.917
bonds (distance) P-C4' energy: -48.079
flat angles C4'-P-C4' energy: -77.650
flat angles P-C4'-P energy: -55.394
tors. eta vs tors. theta energy: -99.545
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: 4, replica: 7
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1296.409908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.409908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.061033 (E_RNA)
where:
Base-Base interactions energy: -958.872
where: short stacking energy: -382.485
Base-Backbone interact. energy: 1.448
local terms energy: -343.637226
where:
bonds (distance) C4'-P energy: -67.227
bonds (distance) P-C4' energy: -63.542
flat angles C4'-P-C4' energy: -73.106
flat angles P-C4'-P energy: -38.965
tors. eta vs tors. theta energy: -100.797
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: 5, replica: 10
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1223.043184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.043184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.924663 (E_RNA)
where:
Base-Base interactions energy: -876.439
where: short stacking energy: -343.753
Base-Backbone interact. energy: -0.817
local terms energy: -354.668629
where:
bonds (distance) C4'-P energy: -65.434
bonds (distance) P-C4' energy: -64.919
flat angles C4'-P-C4' energy: -76.539
flat angles P-C4'-P energy: -49.330
tors. eta vs tors. theta energy: -98.447
Dist. restrs. and SS energy: 8.881 (S_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: 398
Temperature: 1.150000
Total energy: -1168.812122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.812122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.021336 (E_RNA)
where:
Base-Base interactions energy: -856.376
where: short stacking energy: -342.147
Base-Backbone interact. energy: 1.663
local terms energy: -320.308107
where:
bonds (distance) C4'-P energy: -58.107
bonds (distance) P-C4' energy: -48.408
flat angles C4'-P-C4' energy: -76.289
flat angles P-C4'-P energy: -50.357
tors. eta vs tors. theta energy: -87.148
Dist. restrs. and SS energy: 6.209 (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: 398
Temperature: 1.200000
Total energy: -1158.034787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.034787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.670669 (E_RNA)
where:
Base-Base interactions energy: -846.843
where: short stacking energy: -334.229
Base-Backbone interact. energy: 0.074
local terms energy: -316.901423
where:
bonds (distance) C4'-P energy: -54.911
bonds (distance) P-C4' energy: -48.400
flat angles C4'-P-C4' energy: -72.956
flat angles P-C4'-P energy: -46.537
tors. eta vs tors. theta energy: -94.098
Dist. restrs. and SS energy: 5.636 (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: 1
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -1105.286416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.286416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.785374 (E_RNA)
where:
Base-Base interactions energy: -789.854
where: short stacking energy: -313.775
Base-Backbone interact. energy: -1.179
local terms energy: -323.751673
where:
bonds (distance) C4'-P energy: -47.573
bonds (distance) P-C4' energy: -59.099
flat angles C4'-P-C4' energy: -71.294
flat angles P-C4'-P energy: -49.110
tors. eta vs tors. theta energy: -96.677
Dist. restrs. and SS energy: 9.499 (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: 9
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -1036.984492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.984492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.999740 (E_RNA)
where:
Base-Base interactions energy: -767.436
where: short stacking energy: -294.876
Base-Backbone interact. energy: 3.446
local terms energy: -281.010036
where:
bonds (distance) C4'-P energy: -63.222
bonds (distance) P-C4' energy: -47.601
flat angles C4'-P-C4' energy: -62.850
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -82.353
Dist. restrs. and SS energy: 8.015 (S_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: 398
Temperature: 1.350000
Total energy: -907.352068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.352068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.007044 (E_RNA)
where:
Base-Base interactions energy: -634.280
where: short stacking energy: -270.203
Base-Backbone interact. energy: -1.139
local terms energy: -286.587771
where:
bonds (distance) C4'-P energy: -53.080
bonds (distance) P-C4' energy: -54.312
flat angles C4'-P-C4' energy: -63.381
flat angles P-C4'-P energy: -37.297
tors. eta vs tors. theta energy: -78.517
Dist. restrs. and SS energy: 14.655 (S_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: 399
Temperature: 0.900000
Total energy: -1383.938248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.938248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.069555 (E_RNA)
where:
Base-Base interactions energy: -994.299
where: short stacking energy: -418.790
Base-Backbone interact. energy: -0.867
local terms energy: -390.903969
where:
bonds (distance) C4'-P energy: -62.020
bonds (distance) P-C4' energy: -71.145
flat angles C4'-P-C4' energy: -81.903
flat angles P-C4'-P energy: -58.332
tors. eta vs tors. theta energy: -117.503
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: 2, replica: 8
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1368.847250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.847250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.829152 (E_RNA)
where:
Base-Base interactions energy: -971.444
where: short stacking energy: -386.930
Base-Backbone interact. energy: -2.571
local terms energy: -397.814097
where:
bonds (distance) C4'-P energy: -72.038
bonds (distance) P-C4' energy: -70.114
flat angles C4'-P-C4' energy: -78.260
flat angles P-C4'-P energy: -59.376
tors. eta vs tors. theta energy: -118.025
Dist. restrs. and SS energy: 2.982 (S_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: 399
Temperature: 1.000000
Total energy: -1307.890830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.890830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.489467 (E_RNA)
where:
Base-Base interactions energy: -929.756
where: short stacking energy: -374.849
Base-Backbone interact. energy: 0.224
local terms energy: -381.957331
where:
bonds (distance) C4'-P energy: -72.477
bonds (distance) P-C4' energy: -75.087
flat angles C4'-P-C4' energy: -75.429
flat angles P-C4'-P energy: -51.828
tors. eta vs tors. theta energy: -107.136
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: 4, replica: 7
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1286.624381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.624381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.315846 (E_RNA)
where:
Base-Base interactions energy: -922.825
where: short stacking energy: -368.033
Base-Backbone interact. energy: -2.076
local terms energy: -364.414188
where:
bonds (distance) C4'-P energy: -62.659
bonds (distance) P-C4' energy: -74.361
flat angles C4'-P-C4' energy: -80.123
flat angles P-C4'-P energy: -48.180
tors. eta vs tors. theta energy: -99.091
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: 5, replica: 10
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1189.589445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.589445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.555878 (E_RNA)
where:
Base-Base interactions energy: -865.944
where: short stacking energy: -357.771
Base-Backbone interact. energy: -3.958
local terms energy: -335.654272
where:
bonds (distance) C4'-P energy: -62.660
bonds (distance) P-C4' energy: -70.573
flat angles C4'-P-C4' energy: -65.300
flat angles P-C4'-P energy: -49.901
tors. eta vs tors. theta energy: -87.221
Dist. restrs. and SS energy: 15.966 (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: 399
Temperature: 1.150000
Total energy: -1181.937325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.937325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.230457 (E_RNA)
where:
Base-Base interactions energy: -853.346
where: short stacking energy: -352.827
Base-Backbone interact. energy: 2.084
local terms energy: -336.967851
where:
bonds (distance) C4'-P energy: -68.121
bonds (distance) P-C4' energy: -62.610
flat angles C4'-P-C4' energy: -74.907
flat angles P-C4'-P energy: -37.719
tors. eta vs tors. theta energy: -93.610
Dist. restrs. and SS energy: 6.293 (S_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: 399
Temperature: 1.200000
Total energy: -1158.036479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.036479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.637860 (E_RNA)
where:
Base-Base interactions energy: -831.387
where: short stacking energy: -325.057
Base-Backbone interact. energy: 2.625
local terms energy: -337.875451
where:
bonds (distance) C4'-P energy: -61.062
bonds (distance) P-C4' energy: -69.583
flat angles C4'-P-C4' energy: -67.494
flat angles P-C4'-P energy: -47.501
tors. eta vs tors. theta energy: -92.235
Dist. restrs. and SS energy: 8.601 (S_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: 399
Temperature: 1.250000
Total energy: -1081.037121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.037121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.517507 (E_RNA)
where:
Base-Base interactions energy: -767.693
where: short stacking energy: -324.963
Base-Backbone interact. energy: -0.976
local terms energy: -320.848656
where:
bonds (distance) C4'-P energy: -58.454
bonds (distance) P-C4' energy: -52.436
flat angles C4'-P-C4' energy: -62.772
flat angles P-C4'-P energy: -52.531
tors. eta vs tors. theta energy: -94.656
Dist. restrs. and SS energy: 8.480 (S_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: 399
Temperature: 1.300000
Total energy: -1036.895754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.895754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.685443 (E_RNA)
where:
Base-Base interactions energy: -738.078
where: short stacking energy: -280.966
Base-Backbone interact. energy: 0.111
local terms energy: -308.718573
where:
bonds (distance) C4'-P energy: -62.814
bonds (distance) P-C4' energy: -60.545
flat angles C4'-P-C4' energy: -69.587
flat angles P-C4'-P energy: -39.654
tors. eta vs tors. theta energy: -76.119
Dist. restrs. and SS energy: 9.790 (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: 399
Temperature: 1.350000
Total energy: -906.644342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.644342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.370802 (E_RNA)
where:
Base-Base interactions energy: -634.102
where: short stacking energy: -247.559
Base-Backbone interact. energy: 4.419
local terms energy: -296.688623
where:
bonds (distance) C4'-P energy: -40.388
bonds (distance) P-C4' energy: -69.138
flat angles C4'-P-C4' energy: -72.568
flat angles P-C4'-P energy: -40.110
tors. eta vs tors. theta energy: -74.484
Dist. restrs. and SS energy: 19.726 (S_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: 400
Temperature: 0.900000
Total energy: -1416.094052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.094052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.700708 (E_RNA)
where:
Base-Base interactions energy: -1004.350
where: short stacking energy: -418.647
Base-Backbone interact. energy: -4.565
local terms energy: -408.786182
where:
bonds (distance) C4'-P energy: -61.967
bonds (distance) P-C4' energy: -81.371
flat angles C4'-P-C4' energy: -88.428
flat angles P-C4'-P energy: -57.326
tors. eta vs tors. theta energy: -119.694
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: 5
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1357.415289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.320232 (E_RNA)
where:
Base-Base interactions energy: -959.395
where: short stacking energy: -373.794
Base-Backbone interact. energy: -1.964
local terms energy: -397.960559
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -80.059
flat angles C4'-P-C4' energy: -82.639
flat angles P-C4'-P energy: -63.920
tors. eta vs tors. theta energy: -109.877
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: 7
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1326.163726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.163726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.837112 (E_RNA)
where:
Base-Base interactions energy: -946.204
where: short stacking energy: -376.482
Base-Backbone interact. energy: -2.058
local terms energy: -380.575607
where:
bonds (distance) C4'-P energy: -65.909
bonds (distance) P-C4' energy: -72.250
flat angles C4'-P-C4' energy: -84.051
flat angles P-C4'-P energy: -51.560
tors. eta vs tors. theta energy: -106.805
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: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1290.115248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.115248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.787795 (E_RNA)
where:
Base-Base interactions energy: -941.454
where: short stacking energy: -380.189
Base-Backbone interact. energy: 1.736
local terms energy: -354.069515
where:
bonds (distance) C4'-P energy: -60.828
bonds (distance) P-C4' energy: -58.946
flat angles C4'-P-C4' energy: -73.620
flat angles P-C4'-P energy: -59.434
tors. eta vs tors. theta energy: -101.242
Dist. restrs. and SS energy: 3.673 (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: 10
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1189.297194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.297194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.822884 (E_RNA)
where:
Base-Base interactions energy: -870.695
where: short stacking energy: -347.056
Base-Backbone interact. energy: 0.216
local terms energy: -330.343774
where:
bonds (distance) C4'-P energy: -56.026
bonds (distance) P-C4' energy: -59.459
flat angles C4'-P-C4' energy: -73.101
flat angles P-C4'-P energy: -49.478
tors. eta vs tors. theta energy: -92.280
Dist. restrs. and SS energy: 11.526 (S_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: 400
Temperature: 1.150000
Total energy: -1187.955405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.955405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.546006 (E_RNA)
where:
Base-Base interactions energy: -848.362
where: short stacking energy: -340.380
Base-Backbone interact. energy: 0.166
local terms energy: -346.350606
where:
bonds (distance) C4'-P energy: -62.929
bonds (distance) P-C4' energy: -66.882
flat angles C4'-P-C4' energy: -73.955
flat angles P-C4'-P energy: -48.140
tors. eta vs tors. theta energy: -94.446
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: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -1123.031842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.031842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.581561 (E_RNA)
where:
Base-Base interactions energy: -824.441
where: short stacking energy: -332.188
Base-Backbone interact. energy: -0.839
local terms energy: -305.302206
where:
bonds (distance) C4'-P energy: -55.098
bonds (distance) P-C4' energy: -60.022
flat angles C4'-P-C4' energy: -62.288
flat angles P-C4'-P energy: -33.144
tors. eta vs tors. theta energy: -94.750
Dist. restrs. and SS energy: 7.550 (S_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: 400
Temperature: 1.250000
Total energy: -1137.013241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.013241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.419042 (E_RNA)
where:
Base-Base interactions energy: -816.747
where: short stacking energy: -334.186
Base-Backbone interact. energy: -2.678
local terms energy: -326.993928
where:
bonds (distance) C4'-P energy: -53.368
bonds (distance) P-C4' energy: -60.927
flat angles C4'-P-C4' energy: -67.081
flat angles P-C4'-P energy: -50.595
tors. eta vs tors. theta energy: -95.023
Dist. restrs. and SS energy: 9.406 (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: 9
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -1031.142165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.142165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.018463 (E_RNA)
where:
Base-Base interactions energy: -746.627
where: short stacking energy: -289.801
Base-Backbone interact. energy: -0.336
local terms energy: -295.055497
where:
bonds (distance) C4'-P energy: -60.686
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -57.599
flat angles P-C4'-P energy: -37.097
tors. eta vs tors. theta energy: -84.211
Dist. restrs. and SS energy: 10.876 (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: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -893.598159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.598159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.404622 (E_RNA)
where:
Base-Base interactions energy: -620.629
where: short stacking energy: -255.234
Base-Backbone interact. energy: -1.217
local terms energy: -284.558156
where:
bonds (distance) C4'-P energy: -56.309
bonds (distance) P-C4' energy: -52.718
flat angles C4'-P-C4' energy: -59.822
flat angles P-C4'-P energy: -43.868
tors. eta vs tors. theta energy: -71.841
Dist. restrs. and SS energy: 12.806 (S_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: 401
Temperature: 0.900000
Total energy: -1415.865491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.865491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.149318 (E_RNA)
where:
Base-Base interactions energy: -1007.277
where: short stacking energy: -410.528
Base-Backbone interact. energy: -2.235
local terms energy: -407.637056
where:
bonds (distance) C4'-P energy: -79.119
bonds (distance) P-C4' energy: -70.245
flat angles C4'-P-C4' energy: -81.985
flat angles P-C4'-P energy: -55.340
tors. eta vs tors. theta energy: -120.949
Dist. restrs. and SS energy: 1.284 (S_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: 401
Temperature: 0.950000
Total energy: -1355.710784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.710784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.712738 (E_RNA)
where:
Base-Base interactions energy: -971.866
where: short stacking energy: -395.031
Base-Backbone interact. energy: -0.307
local terms energy: -384.539611
where:
bonds (distance) C4'-P energy: -75.901
bonds (distance) P-C4' energy: -59.777
flat angles C4'-P-C4' energy: -85.758
flat angles P-C4'-P energy: -48.659
tors. eta vs tors. theta energy: -114.445
Dist. restrs. and SS energy: 1.002 (S_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: 401
Temperature: 1.000000
Total energy: -1299.324712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.324712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.416827 (E_RNA)
where:
Base-Base interactions energy: -926.481
where: short stacking energy: -389.514
Base-Backbone interact. energy: -4.442
local terms energy: -370.493452
where:
bonds (distance) C4'-P energy: -62.249
bonds (distance) P-C4' energy: -61.767
flat angles C4'-P-C4' energy: -83.274
flat angles P-C4'-P energy: -51.304
tors. eta vs tors. theta energy: -111.900
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: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1306.964136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.964136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.846867 (E_RNA)
where:
Base-Base interactions energy: -933.530
where: short stacking energy: -361.188
Base-Backbone interact. energy: -0.223
local terms energy: -376.093732
where:
bonds (distance) C4'-P energy: -64.617
bonds (distance) P-C4' energy: -67.696
flat angles C4'-P-C4' energy: -83.817
flat angles P-C4'-P energy: -59.172
tors. eta vs tors. theta energy: -100.792
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: 5, replica: 10
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1175.028865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.028865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.379994 (E_RNA)
where:
Base-Base interactions energy: -849.884
where: short stacking energy: -343.921
Base-Backbone interact. energy: 1.209
local terms energy: -338.704898
where:
bonds (distance) C4'-P energy: -54.526
bonds (distance) P-C4' energy: -68.775
flat angles C4'-P-C4' energy: -69.983
flat angles P-C4'-P energy: -49.451
tors. eta vs tors. theta energy: -95.969
Dist. restrs. and SS energy: 12.351 (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: 2
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1195.864233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.537783 (E_RNA)
where:
Base-Base interactions energy: -860.815
where: short stacking energy: -339.288
Base-Backbone interact. energy: -1.145
local terms energy: -338.578344
where:
bonds (distance) C4'-P energy: -51.960
bonds (distance) P-C4' energy: -68.743
flat angles C4'-P-C4' energy: -66.587
flat angles P-C4'-P energy: -54.449
tors. eta vs tors. theta energy: -96.840
Dist. restrs. and SS energy: 4.674 (S_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: 401
Temperature: 1.200000
Total energy: -1157.150731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.150731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.123489 (E_RNA)
where:
Base-Base interactions energy: -824.795
where: short stacking energy: -325.070
Base-Backbone interact. energy: -1.825
local terms energy: -336.503770
where:
bonds (distance) C4'-P energy: -56.578
bonds (distance) P-C4' energy: -65.972
flat angles C4'-P-C4' energy: -71.750
flat angles P-C4'-P energy: -48.553
tors. eta vs tors. theta energy: -93.651
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: 9
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -1052.595278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.595278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.245488 (E_RNA)
where:
Base-Base interactions energy: -785.546
where: short stacking energy: -314.409
Base-Backbone interact. energy: -1.130
local terms energy: -279.569304
where:
bonds (distance) C4'-P energy: -56.749
bonds (distance) P-C4' energy: -46.178
flat angles C4'-P-C4' energy: -69.999
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -82.527
Dist. restrs. and SS energy: 13.650 (S_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: 401
Temperature: 1.300000
Total energy: -1086.677593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.677593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.492170 (E_RNA)
where:
Base-Base interactions energy: -797.255
where: short stacking energy: -307.916
Base-Backbone interact. energy: -0.783
local terms energy: -302.453640
where:
bonds (distance) C4'-P energy: -53.397
bonds (distance) P-C4' energy: -56.444
flat angles C4'-P-C4' energy: -64.276
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -82.810
Dist. restrs. and SS energy: 13.815 (S_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: 401
Temperature: 1.350000
Total energy: -897.020990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.020990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.451836 (E_RNA)
where:
Base-Base interactions energy: -640.806
where: short stacking energy: -261.425
Base-Backbone interact. energy: -1.768
local terms energy: -274.878096
where:
bonds (distance) C4'-P energy: -50.329
bonds (distance) P-C4' energy: -56.886
flat angles C4'-P-C4' energy: -63.989
flat angles P-C4'-P energy: -35.583
tors. eta vs tors. theta energy: -68.091
Dist. restrs. and SS energy: 20.431 (S_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: -1386.142835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.142835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.786497 (E_RNA)
where:
Base-Base interactions energy: -984.578
where: short stacking energy: -406.408
Base-Backbone interact. energy: -2.458
local terms energy: -400.751039
where:
bonds (distance) C4'-P energy: -60.456
bonds (distance) P-C4' energy: -74.555
flat angles C4'-P-C4' energy: -84.864
flat angles P-C4'-P energy: -59.619
tors. eta vs tors. theta energy: -121.257
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: 2, replica: 8
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1382.862994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.862994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.091097 (E_RNA)
where:
Base-Base interactions energy: -973.673
where: short stacking energy: -398.875
Base-Backbone interact. energy: -1.811
local terms energy: -408.606591
where:
bonds (distance) C4'-P energy: -73.809
bonds (distance) P-C4' energy: -75.669
flat angles C4'-P-C4' energy: -84.775
flat angles P-C4'-P energy: -58.406
tors. eta vs tors. theta energy: -115.947
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: 3, replica: 7
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1331.009773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.009773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.209514 (E_RNA)
where:
Base-Base interactions energy: -955.902
where: short stacking energy: -381.778
Base-Backbone interact. energy: -0.942
local terms energy: -376.365778
where:
bonds (distance) C4'-P energy: -67.512
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -88.736
flat angles P-C4'-P energy: -47.269
tors. eta vs tors. theta energy: -105.413
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: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1296.929990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.929990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.890337 (E_RNA)
where:
Base-Base interactions energy: -966.537
where: short stacking energy: -366.372
Base-Backbone interact. energy: -2.169
local terms energy: -333.184821
where:
bonds (distance) C4'-P energy: -57.934
bonds (distance) P-C4' energy: -61.024
flat angles C4'-P-C4' energy: -78.149
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -96.249
Dist. restrs. and SS energy: 4.960 (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: 10
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1185.407179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.407179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.215656 (E_RNA)
where:
Base-Base interactions energy: -861.202
where: short stacking energy: -342.578
Base-Backbone interact. energy: 0.455
local terms energy: -338.469373
where:
bonds (distance) C4'-P energy: -62.620
bonds (distance) P-C4' energy: -64.842
flat angles C4'-P-C4' energy: -66.449
flat angles P-C4'-P energy: -48.563
tors. eta vs tors. theta energy: -95.995
Dist. restrs. and SS energy: 13.808 (S_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: 402
Temperature: 1.150000
Total energy: -1189.258386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.258386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.072599 (E_RNA)
where:
Base-Base interactions energy: -876.245
where: short stacking energy: -359.902
Base-Backbone interact. energy: -1.539
local terms energy: -316.289101
where:
bonds (distance) C4'-P energy: -61.098
bonds (distance) P-C4' energy: -58.069
flat angles C4'-P-C4' energy: -60.874
flat angles P-C4'-P energy: -46.062
tors. eta vs tors. theta energy: -90.187
Dist. restrs. and SS energy: 4.814 (S_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: 402
Temperature: 1.200000
Total energy: -1084.595254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.595254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.101500 (E_RNA)
where:
Base-Base interactions energy: -784.195
where: short stacking energy: -309.769
Base-Backbone interact. energy: -0.451
local terms energy: -307.455339
where:
bonds (distance) C4'-P energy: -57.897
bonds (distance) P-C4' energy: -50.303
flat angles C4'-P-C4' energy: -71.114
flat angles P-C4'-P energy: -43.281
tors. eta vs tors. theta energy: -84.859
Dist. restrs. and SS energy: 7.506 (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: 1
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1092.330191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.330191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.988165 (E_RNA)
where:
Base-Base interactions energy: -797.614
where: short stacking energy: -317.897
Base-Backbone interact. energy: 0.067
local terms energy: -301.440791
where:
bonds (distance) C4'-P energy: -59.020
bonds (distance) P-C4' energy: -47.870
flat angles C4'-P-C4' energy: -65.903
flat angles P-C4'-P energy: -38.686
tors. eta vs tors. theta energy: -89.962
Dist. restrs. and SS energy: 6.658 (S_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: 402
Temperature: 1.300000
Total energy: -1070.753080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.753080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.897484 (E_RNA)
where:
Base-Base interactions energy: -790.991
where: short stacking energy: -301.997
Base-Backbone interact. energy: 5.703
local terms energy: -293.609757
where:
bonds (distance) C4'-P energy: -58.166
bonds (distance) P-C4' energy: -44.511
flat angles C4'-P-C4' energy: -75.505
flat angles P-C4'-P energy: -39.093
tors. eta vs tors. theta energy: -76.335
Dist. restrs. and SS energy: 8.144 (S_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: 402
Temperature: 1.350000
Total energy: -896.634965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.634965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.629231 (E_RNA)
where:
Base-Base interactions energy: -641.650
where: short stacking energy: -259.876
Base-Backbone interact. energy: -1.088
local terms energy: -270.892186
where:
bonds (distance) C4'-P energy: -58.100
bonds (distance) P-C4' energy: -52.791
flat angles C4'-P-C4' energy: -61.778
flat angles P-C4'-P energy: -34.396
tors. eta vs tors. theta energy: -63.828
Dist. restrs. and SS energy: 16.994 (S_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: -1377.819848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.819848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.297979 (E_RNA)
where:
Base-Base interactions energy: -993.451
where: short stacking energy: -406.878
Base-Backbone interact. energy: -1.265
local terms energy: -385.581288
where:
bonds (distance) C4'-P energy: -68.437
bonds (distance) P-C4' energy: -70.240
flat angles C4'-P-C4' energy: -82.110
flat angles P-C4'-P energy: -47.038
tors. eta vs tors. theta energy: -117.757
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: 2, replica: 7
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1341.367885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.367885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.226824 (E_RNA)
where:
Base-Base interactions energy: -950.703
where: short stacking energy: -398.089
Base-Backbone interact. energy: -1.624
local terms energy: -391.900079
where:
bonds (distance) C4'-P energy: -76.418
bonds (distance) P-C4' energy: -62.872
flat angles C4'-P-C4' energy: -78.938
flat angles P-C4'-P energy: -59.788
tors. eta vs tors. theta energy: -113.884
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: 3, replica: 8
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1352.503464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.611735 (E_RNA)
where:
Base-Base interactions energy: -956.281
where: short stacking energy: -389.001
Base-Backbone interact. energy: -1.232
local terms energy: -397.099226
where:
bonds (distance) C4'-P energy: -72.622
bonds (distance) P-C4' energy: -76.694
flat angles C4'-P-C4' energy: -79.651
flat angles P-C4'-P energy: -53.428
tors. eta vs tors. theta energy: -114.704
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: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1309.530268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.530268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.863270 (E_RNA)
where:
Base-Base interactions energy: -939.083
where: short stacking energy: -360.083
Base-Backbone interact. energy: -3.716
local terms energy: -372.063691
where:
bonds (distance) C4'-P energy: -75.359
bonds (distance) P-C4' energy: -58.108
flat angles C4'-P-C4' energy: -76.364
flat angles P-C4'-P energy: -62.716
tors. eta vs tors. theta energy: -99.517
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: 5, replica: 10
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1174.380027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.380027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.665170 (E_RNA)
where:
Base-Base interactions energy: -867.396
where: short stacking energy: -335.799
Base-Backbone interact. energy: -0.084
local terms energy: -326.184818
where:
bonds (distance) C4'-P energy: -66.625
bonds (distance) P-C4' energy: -65.948
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -87.532
Dist. restrs. and SS energy: 19.285 (S_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: 403
Temperature: 1.150000
Total energy: -1191.263478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.263478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.266982 (E_RNA)
where:
Base-Base interactions energy: -867.464
where: short stacking energy: -341.387
Base-Backbone interact. energy: -2.283
local terms energy: -324.520202
where:
bonds (distance) C4'-P energy: -55.417
bonds (distance) P-C4' energy: -57.318
flat angles C4'-P-C4' energy: -67.752
flat angles P-C4'-P energy: -51.473
tors. eta vs tors. theta energy: -92.561
Dist. restrs. and SS energy: 3.004 (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: 9
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1115.057612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.057612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.166447 (E_RNA)
where:
Base-Base interactions energy: -810.855
where: short stacking energy: -329.622
Base-Backbone interact. energy: -1.421
local terms energy: -307.890055
where:
bonds (distance) C4'-P energy: -53.835
bonds (distance) P-C4' energy: -62.256
flat angles C4'-P-C4' energy: -65.052
flat angles P-C4'-P energy: -41.839
tors. eta vs tors. theta energy: -84.908
Dist. restrs. and SS energy: 5.109 (S_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: 403
Temperature: 1.250000
Total energy: -1081.384411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.384411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.150141 (E_RNA)
where:
Base-Base interactions energy: -760.783
where: short stacking energy: -280.811
Base-Backbone interact. energy: 3.912
local terms energy: -333.279560
where:
bonds (distance) C4'-P energy: -72.611
bonds (distance) P-C4' energy: -66.445
flat angles C4'-P-C4' energy: -67.288
flat angles P-C4'-P energy: -47.410
tors. eta vs tors. theta energy: -79.526
Dist. restrs. and SS energy: 8.766 (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: 6
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -1050.875672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.875672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.372689 (E_RNA)
where:
Base-Base interactions energy: -765.791
where: short stacking energy: -301.375
Base-Backbone interact. energy: -2.100
local terms energy: -289.481279
where:
bonds (distance) C4'-P energy: -53.918
bonds (distance) P-C4' energy: -66.759
flat angles C4'-P-C4' energy: -58.327
flat angles P-C4'-P energy: -42.602
tors. eta vs tors. theta energy: -67.875
Dist. restrs. and SS energy: 6.497 (S_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: 403
Temperature: 1.350000
Total energy: -883.066314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.066314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.007152 (E_RNA)
where:
Base-Base interactions energy: -631.777
where: short stacking energy: -238.441
Base-Backbone interact. energy: -3.619
local terms energy: -264.610849
where:
bonds (distance) C4'-P energy: -52.044
bonds (distance) P-C4' energy: -52.693
flat angles C4'-P-C4' energy: -49.425
flat angles P-C4'-P energy: -37.287
tors. eta vs tors. theta energy: -73.162
Dist. restrs. and SS energy: 16.941 (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: 7
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1375.037646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.037646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.848383 (E_RNA)
where:
Base-Base interactions energy: -984.142
where: short stacking energy: -389.524
Base-Backbone interact. energy: -3.202
local terms energy: -389.504791
where:
bonds (distance) C4'-P energy: -70.519
bonds (distance) P-C4' energy: -77.916
flat angles C4'-P-C4' energy: -82.723
flat angles P-C4'-P energy: -48.012
tors. eta vs tors. theta energy: -110.335
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: 2, replica: 5
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1376.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.132946 (E_RNA)
where:
Base-Base interactions energy: -1002.872
where: short stacking energy: -410.013
Base-Backbone interact. energy: -2.250
local terms energy: -373.011236
where:
bonds (distance) C4'-P energy: -56.945
bonds (distance) P-C4' energy: -68.634
flat angles C4'-P-C4' energy: -76.112
flat angles P-C4'-P energy: -53.586
tors. eta vs tors. theta energy: -117.735
Dist. restrs. and SS energy: 1.234 (S_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: 404
Temperature: 1.000000
Total energy: -1310.963404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.963404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.390609 (E_RNA)
where:
Base-Base interactions energy: -946.384
where: short stacking energy: -373.074
Base-Backbone interact. energy: -0.572
local terms energy: -370.435166
where:
bonds (distance) C4'-P energy: -67.911
bonds (distance) P-C4' energy: -70.116
flat angles C4'-P-C4' energy: -82.514
flat angles P-C4'-P energy: -54.921
tors. eta vs tors. theta energy: -94.973
Dist. restrs. and SS energy: 6.427 (S_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: 404
Temperature: 1.050000
Total energy: -1308.454974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.454974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.393570 (E_RNA)
where:
Base-Base interactions energy: -926.074
where: short stacking energy: -385.508
Base-Backbone interact. energy: -0.635
local terms energy: -385.684678
where:
bonds (distance) C4'-P energy: -76.802
bonds (distance) P-C4' energy: -75.127
flat angles C4'-P-C4' energy: -75.807
flat angles P-C4'-P energy: -45.044
tors. eta vs tors. theta energy: -112.905
Dist. restrs. and SS energy: 3.939 (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: 404
Temperature: 1.100000
Total energy: -1207.365638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.365638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.790227 (E_RNA)
where:
Base-Base interactions energy: -868.117
where: short stacking energy: -341.166
Base-Backbone interact. energy: 2.505
local terms energy: -345.177471
where:
bonds (distance) C4'-P energy: -55.885
bonds (distance) P-C4' energy: -65.999
flat angles C4'-P-C4' energy: -67.825
flat angles P-C4'-P energy: -52.896
tors. eta vs tors. theta energy: -102.573
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: 6, replica: 10
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1172.758980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.758980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.178115 (E_RNA)
where:
Base-Base interactions energy: -866.780
where: short stacking energy: -351.419
Base-Backbone interact. energy: 6.188
local terms energy: -324.586415
where:
bonds (distance) C4'-P energy: -66.177
bonds (distance) P-C4' energy: -66.425
flat angles C4'-P-C4' energy: -68.972
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -96.397
Dist. restrs. and SS energy: 12.419 (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: 404
Temperature: 1.200000
Total energy: -1095.472272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.472272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.556080 (E_RNA)
where:
Base-Base interactions energy: -791.573
where: short stacking energy: -327.798
Base-Backbone interact. energy: -0.736
local terms energy: -318.247760
where:
bonds (distance) C4'-P energy: -64.012
bonds (distance) P-C4' energy: -57.558
flat angles C4'-P-C4' energy: -73.216
flat angles P-C4'-P energy: -35.512
tors. eta vs tors. theta energy: -87.950
Dist. restrs. and SS energy: 15.084 (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: 1
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1050.667920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.667920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.948701 (E_RNA)
where:
Base-Base interactions energy: -727.373
where: short stacking energy: -268.465
Base-Backbone interact. energy: -0.224
local terms energy: -332.350974
where:
bonds (distance) C4'-P energy: -74.072
bonds (distance) P-C4' energy: -71.243
flat angles C4'-P-C4' energy: -67.123
flat angles P-C4'-P energy: -39.237
tors. eta vs tors. theta energy: -80.675
Dist. restrs. and SS energy: 9.281 (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: 6
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -1053.669887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.669887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.673201 (E_RNA)
where:
Base-Base interactions energy: -765.922
where: short stacking energy: -311.155
Base-Backbone interact. energy: 5.671
local terms energy: -306.422502
where:
bonds (distance) C4'-P energy: -54.404
bonds (distance) P-C4' energy: -54.688
flat angles C4'-P-C4' energy: -68.028
flat angles P-C4'-P energy: -40.423
tors. eta vs tors. theta energy: -88.880
Dist. restrs. and SS energy: 13.003 (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: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -893.428976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.428976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.784930 (E_RNA)
where:
Base-Base interactions energy: -666.083
where: short stacking energy: -253.583
Base-Backbone interact. energy: 3.549
local terms energy: -255.250414
where:
bonds (distance) C4'-P energy: -37.864
bonds (distance) P-C4' energy: -55.789
flat angles C4'-P-C4' energy: -58.587
flat angles P-C4'-P energy: -36.854
tors. eta vs tors. theta energy: -66.156
Dist. restrs. and SS energy: 24.356 (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: 7
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1381.385179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.385179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.898873 (E_RNA)
where:
Base-Base interactions energy: -991.032
where: short stacking energy: -407.570
Base-Backbone interact. energy: -1.815
local terms energy: -390.051455
where:
bonds (distance) C4'-P energy: -67.291
bonds (distance) P-C4' energy: -75.140
flat angles C4'-P-C4' energy: -82.465
flat angles P-C4'-P energy: -52.324
tors. eta vs tors. theta energy: -112.832
Dist. restrs. and SS energy: 1.514 (S_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: 405
Temperature: 0.950000
Total energy: -1372.399339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.399339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.784462 (E_RNA)
where:
Base-Base interactions energy: -970.794
where: short stacking energy: -389.913
Base-Backbone interact. energy: -3.220
local terms energy: -399.770002
where:
bonds (distance) C4'-P energy: -66.845
bonds (distance) P-C4' energy: -84.267
flat angles C4'-P-C4' energy: -78.044
flat angles P-C4'-P energy: -55.761
tors. eta vs tors. theta energy: -114.853
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: 3, replica: 4
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1315.107240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.107240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.638235 (E_RNA)
where:
Base-Base interactions energy: -939.998
where: short stacking energy: -384.840
Base-Backbone interact. energy: -0.195
local terms energy: -378.444774
where:
bonds (distance) C4'-P energy: -70.935
bonds (distance) P-C4' energy: -68.915
flat angles C4'-P-C4' energy: -78.238
flat angles P-C4'-P energy: -49.600
tors. eta vs tors. theta energy: -110.757
Dist. restrs. and SS energy: 3.531 (S_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: 405
Temperature: 1.050000
Total energy: -1300.777210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.777210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.210572 (E_RNA)
where:
Base-Base interactions energy: -933.320
where: short stacking energy: -393.241
Base-Backbone interact. energy: 0.237
local terms energy: -371.127034
where:
bonds (distance) C4'-P energy: -57.386
bonds (distance) P-C4' energy: -75.296
flat angles C4'-P-C4' energy: -80.599
flat angles P-C4'-P energy: -44.299
tors. eta vs tors. theta energy: -113.548
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: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1218.833384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.833384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.826289 (E_RNA)
where:
Base-Base interactions energy: -860.856
where: short stacking energy: -345.819
Base-Backbone interact. energy: -1.167
local terms energy: -363.803340
where:
bonds (distance) C4'-P energy: -68.265
bonds (distance) P-C4' energy: -73.696
flat angles C4'-P-C4' energy: -77.765
flat angles P-C4'-P energy: -42.607
tors. eta vs tors. theta energy: -101.470
Dist. restrs. and SS energy: 6.993 (S_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: 405
Temperature: 1.150000
Total energy: -1166.390636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.390636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.198661 (E_RNA)
where:
Base-Base interactions energy: -848.178
where: short stacking energy: -338.721
Base-Backbone interact. energy: -1.775
local terms energy: -330.245311
where:
bonds (distance) C4'-P energy: -67.284
bonds (distance) P-C4' energy: -57.725
flat angles C4'-P-C4' energy: -74.674
flat angles P-C4'-P energy: -35.884
tors. eta vs tors. theta energy: -94.678
Dist. restrs. and SS energy: 13.808 (S_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: 405
Temperature: 1.200000
Total energy: -1082.849870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.849870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.975419 (E_RNA)
where:
Base-Base interactions energy: -786.704
where: short stacking energy: -313.883
Base-Backbone interact. energy: 0.178
local terms energy: -307.448719
where:
bonds (distance) C4'-P energy: -53.829
bonds (distance) P-C4' energy: -44.285
flat angles C4'-P-C4' energy: -71.648
flat angles P-C4'-P energy: -49.785
tors. eta vs tors. theta energy: -87.903
Dist. restrs. and SS energy: 11.126 (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: 6
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -1068.209042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.209042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.397285 (E_RNA)
where:
Base-Base interactions energy: -774.898
where: short stacking energy: -292.190
Base-Backbone interact. energy: -0.242
local terms energy: -303.257057
where:
bonds (distance) C4'-P energy: -68.872
bonds (distance) P-C4' energy: -65.687
flat angles C4'-P-C4' energy: -55.251
flat angles P-C4'-P energy: -36.963
tors. eta vs tors. theta energy: -76.483
Dist. restrs. and SS energy: 10.188 (S_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: 405
Temperature: 1.300000
Total energy: -1029.282454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.282454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.502158 (E_RNA)
where:
Base-Base interactions energy: -721.103
where: short stacking energy: -277.345
Base-Backbone interact. energy: 1.727
local terms energy: -318.126441
where:
bonds (distance) C4'-P energy: -58.264
bonds (distance) P-C4' energy: -73.525
flat angles C4'-P-C4' energy: -65.569
flat angles P-C4'-P energy: -46.248
tors. eta vs tors. theta energy: -74.520
Dist. restrs. and SS energy: 8.220 (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: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -878.394260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.394260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.831487 (E_RNA)
where:
Base-Base interactions energy: -645.216
where: short stacking energy: -269.601
Base-Backbone interact. energy: -0.683
local terms energy: -264.932769
where:
bonds (distance) C4'-P energy: -52.381
bonds (distance) P-C4' energy: -54.946
flat angles C4'-P-C4' energy: -60.300
flat angles P-C4'-P energy: -30.678
tors. eta vs tors. theta energy: -66.627
Dist. restrs. and SS energy: 32.437 (S_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: -1395.613677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.613677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.089212 (E_RNA)
where:
Base-Base interactions energy: -983.900
where: short stacking energy: -393.454
Base-Backbone interact. energy: -0.647
local terms energy: -412.541893
where:
bonds (distance) C4'-P energy: -77.158
bonds (distance) P-C4' energy: -77.498
flat angles C4'-P-C4' energy: -75.952
flat angles P-C4'-P energy: -60.707
tors. eta vs tors. theta energy: -121.228
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: 7
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1361.837679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.837679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.973411 (E_RNA)
where:
Base-Base interactions energy: -962.184
where: short stacking energy: -402.355
Base-Backbone interact. energy: -1.716
local terms energy: -400.073242
where:
bonds (distance) C4'-P energy: -69.823
bonds (distance) P-C4' energy: -78.644
flat angles C4'-P-C4' energy: -80.232
flat angles P-C4'-P energy: -53.804
tors. eta vs tors. theta energy: -117.569
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: 3, replica: 8
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1327.794135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.794135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.548622 (E_RNA)
where:
Base-Base interactions energy: -963.340
where: short stacking energy: -397.387
Base-Backbone interact. energy: -0.674
local terms energy: -365.534992
where:
bonds (distance) C4'-P energy: -68.742
bonds (distance) P-C4' energy: -57.570
flat angles C4'-P-C4' energy: -69.403
flat angles P-C4'-P energy: -56.255
tors. eta vs tors. theta energy: -113.565
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: 4, replica: 4
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1286.384011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.384011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.416342 (E_RNA)
where:
Base-Base interactions energy: -919.018
where: short stacking energy: -347.978
Base-Backbone interact. energy: -1.215
local terms energy: -369.183396
where:
bonds (distance) C4'-P energy: -73.274
bonds (distance) P-C4' energy: -68.155
flat angles C4'-P-C4' energy: -77.147
flat angles P-C4'-P energy: -57.697
tors. eta vs tors. theta energy: -92.911
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: 5, replica: 2
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1235.050624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.050624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.859922 (E_RNA)
where:
Base-Base interactions energy: -879.607
where: short stacking energy: -354.217
Base-Backbone interact. energy: -1.075
local terms energy: -357.177818
where:
bonds (distance) C4'-P energy: -67.114
bonds (distance) P-C4' energy: -67.345
flat angles C4'-P-C4' energy: -76.380
flat angles P-C4'-P energy: -52.810
tors. eta vs tors. theta energy: -93.528
Dist. restrs. and SS energy: 2.809 (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: 10
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1177.967270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.967270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.068092 (E_RNA)
where:
Base-Base interactions energy: -831.068
where: short stacking energy: -328.544
Base-Backbone interact. energy: 4.477
local terms energy: -359.476797
where:
bonds (distance) C4'-P energy: -66.202
bonds (distance) P-C4' energy: -76.386
flat angles C4'-P-C4' energy: -80.841
flat angles P-C4'-P energy: -46.467
tors. eta vs tors. theta energy: -89.581
Dist. restrs. and SS energy: 8.101 (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: 9
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1083.625204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.625204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.112204 (E_RNA)
where:
Base-Base interactions energy: -788.260
where: short stacking energy: -305.525
Base-Backbone interact. energy: 3.743
local terms energy: -313.595295
where:
bonds (distance) C4'-P energy: -62.862
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -64.854
flat angles P-C4'-P energy: -41.425
tors. eta vs tors. theta energy: -80.985
Dist. restrs. and SS energy: 14.487 (S_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: 406
Temperature: 1.250000
Total energy: -1083.529690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.529690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.659806 (E_RNA)
where:
Base-Base interactions energy: -782.254
where: short stacking energy: -318.571
Base-Backbone interact. energy: 2.998
local terms energy: -314.403668
where:
bonds (distance) C4'-P energy: -60.858
bonds (distance) P-C4' energy: -66.478
flat angles C4'-P-C4' energy: -64.620
flat angles P-C4'-P energy: -40.294
tors. eta vs tors. theta energy: -82.153
Dist. restrs. and SS energy: 10.130 (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: 1
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -1034.479601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.479601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.998484 (E_RNA)
where:
Base-Base interactions energy: -734.664
where: short stacking energy: -303.720
Base-Backbone interact. energy: -1.752
local terms energy: -313.582040
where:
bonds (distance) C4'-P energy: -62.627
bonds (distance) P-C4' energy: -64.931
flat angles C4'-P-C4' energy: -65.755
flat angles P-C4'-P energy: -39.055
tors. eta vs tors. theta energy: -81.213
Dist. restrs. and SS energy: 15.519 (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: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -893.889382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.026600 (E_RNA)
where:
Base-Base interactions energy: -629.624
where: short stacking energy: -245.577
Base-Backbone interact. energy: -0.053
local terms energy: -291.350221
where:
bonds (distance) C4'-P energy: -69.829
bonds (distance) P-C4' energy: -64.083
flat angles C4'-P-C4' energy: -55.886
flat angles P-C4'-P energy: -33.167
tors. eta vs tors. theta energy: -68.385
Dist. restrs. and SS energy: 27.137 (S_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: -1411.342767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.342767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.783664 (E_RNA)
where:
Base-Base interactions energy: -1025.702
where: short stacking energy: -433.282
Base-Backbone interact. energy: -1.470
local terms energy: -386.611871
where:
bonds (distance) C4'-P energy: -57.776
bonds (distance) P-C4' energy: -68.347
flat angles C4'-P-C4' energy: -85.699
flat angles P-C4'-P energy: -57.656
tors. eta vs tors. theta energy: -117.133
Dist. restrs. and SS energy: 2.441 (S_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: 407
Temperature: 0.950000
Total energy: -1369.015961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.015961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.232625 (E_RNA)
where:
Base-Base interactions energy: -986.114
where: short stacking energy: -399.019
Base-Backbone interact. energy: -2.026
local terms energy: -384.092638
where:
bonds (distance) C4'-P energy: -67.740
bonds (distance) P-C4' energy: -69.711
flat angles C4'-P-C4' energy: -86.118
flat angles P-C4'-P energy: -45.524
tors. eta vs tors. theta energy: -114.999
Dist. restrs. and SS energy: 3.217 (S_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: -1310.474313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.474313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.048524 (E_RNA)
where:
Base-Base interactions energy: -939.799
where: short stacking energy: -372.915
Base-Backbone interact. energy: -2.340
local terms energy: -370.909515
where:
bonds (distance) C4'-P energy: -67.469
bonds (distance) P-C4' energy: -70.537
flat angles C4'-P-C4' energy: -79.215
flat angles P-C4'-P energy: -45.437
tors. eta vs tors. theta energy: -108.252
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: 4, replica: 2
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1257.996328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.996328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.288396 (E_RNA)
where:
Base-Base interactions energy: -918.051
where: short stacking energy: -386.628
Base-Backbone interact. energy: -1.841
local terms energy: -344.396607
where:
bonds (distance) C4'-P energy: -64.402
bonds (distance) P-C4' energy: -61.693
flat angles C4'-P-C4' energy: -63.908
flat angles P-C4'-P energy: -52.995
tors. eta vs tors. theta energy: -101.398
Dist. restrs. and SS energy: 6.292 (S_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: 407
Temperature: 1.100000
Total energy: -1272.731606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.731606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.112517 (E_RNA)
where:
Base-Base interactions energy: -933.106
where: short stacking energy: -360.430
Base-Backbone interact. energy: -1.133
local terms energy: -341.872900
where:
bonds (distance) C4'-P energy: -60.958
bonds (distance) P-C4' energy: -66.702
flat angles C4'-P-C4' energy: -71.298
flat angles P-C4'-P energy: -49.397
tors. eta vs tors. theta energy: -93.518
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: 6, replica: 10
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1168.790797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.790797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.592828 (E_RNA)
where:
Base-Base interactions energy: -848.832
where: short stacking energy: -335.674
Base-Backbone interact. energy: -1.449
local terms energy: -326.311451
where:
bonds (distance) C4'-P energy: -51.657
bonds (distance) P-C4' energy: -63.235
flat angles C4'-P-C4' energy: -73.929
flat angles P-C4'-P energy: -43.106
tors. eta vs tors. theta energy: -94.385
Dist. restrs. and SS energy: 7.802 (S_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: 407
Temperature: 1.200000
Total energy: -1078.682932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.682932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.045177 (E_RNA)
where:
Base-Base interactions energy: -769.833
where: short stacking energy: -299.393
Base-Backbone interact. energy: 0.602
local terms energy: -319.814253
where:
bonds (distance) C4'-P energy: -73.066
bonds (distance) P-C4' energy: -68.966
flat angles C4'-P-C4' energy: -63.149
flat angles P-C4'-P energy: -34.965
tors. eta vs tors. theta energy: -79.668
Dist. restrs. and SS energy: 10.362 (S_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: 407
Temperature: 1.250000
Total energy: -1079.751799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.751799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.445939 (E_RNA)
where:
Base-Base interactions energy: -798.097
where: short stacking energy: -310.274
Base-Backbone interact. energy: -2.805
local terms energy: -289.544271
where:
bonds (distance) C4'-P energy: -55.266
bonds (distance) P-C4' energy: -55.265
flat angles C4'-P-C4' energy: -57.107
flat angles P-C4'-P energy: -39.408
tors. eta vs tors. theta energy: -82.499
Dist. restrs. and SS energy: 10.694 (S_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: 407
Temperature: 1.300000
Total energy: -1053.706304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.706304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.615125 (E_RNA)
where:
Base-Base interactions energy: -752.663
where: short stacking energy: -311.291
Base-Backbone interact. energy: -1.588
local terms energy: -306.363815
where:
bonds (distance) C4'-P energy: -54.659
bonds (distance) P-C4' energy: -56.574
flat angles C4'-P-C4' energy: -64.016
flat angles P-C4'-P energy: -40.699
tors. eta vs tors. theta energy: -90.416
Dist. restrs. and SS energy: 6.909 (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: 407
Temperature: 1.350000
Total energy: -871.200268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.200268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.653181 (E_RNA)
where:
Base-Base interactions energy: -599.660
where: short stacking energy: -245.402
Base-Backbone interact. energy: -1.474
local terms energy: -292.519378
where:
bonds (distance) C4'-P energy: -62.777
bonds (distance) P-C4' energy: -57.417
flat angles C4'-P-C4' energy: -56.974
flat angles P-C4'-P energy: -38.497
tors. eta vs tors. theta energy: -76.855
Dist. restrs. and SS energy: 22.453 (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: 8
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1390.680986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.680986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.666519 (E_RNA)
where:
Base-Base interactions energy: -989.603
where: short stacking energy: -413.927
Base-Backbone interact. energy: -1.599
local terms energy: -402.464687
where:
bonds (distance) C4'-P energy: -70.373
bonds (distance) P-C4' energy: -75.986
flat angles C4'-P-C4' energy: -79.916
flat angles P-C4'-P energy: -57.298
tors. eta vs tors. theta energy: -118.891
Dist. restrs. and SS energy: 2.986 (S_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: 408
Temperature: 0.950000
Total energy: -1376.200096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.200096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.002815 (E_RNA)
where:
Base-Base interactions energy: -980.784
where: short stacking energy: -414.036
Base-Backbone interact. energy: -0.566
local terms energy: -397.652718
where:
bonds (distance) C4'-P energy: -67.522
bonds (distance) P-C4' energy: -75.401
flat angles C4'-P-C4' energy: -79.411
flat angles P-C4'-P energy: -61.133
tors. eta vs tors. theta energy: -114.186
Dist. restrs. and SS energy: 2.803 (S_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: -1309.725319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.725319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.031266 (E_RNA)
where:
Base-Base interactions energy: -932.383
where: short stacking energy: -384.480
Base-Backbone interact. energy: -1.796
local terms energy: -377.852196
where:
bonds (distance) C4'-P energy: -64.633
bonds (distance) P-C4' energy: -67.153
flat angles C4'-P-C4' energy: -80.741
flat angles P-C4'-P energy: -58.106
tors. eta vs tors. theta energy: -107.219
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: 4, replica: 2
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1233.277660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.152487 (E_RNA)
where:
Base-Base interactions energy: -904.405
where: short stacking energy: -364.171
Base-Backbone interact. energy: 2.170
local terms energy: -336.917567
where:
bonds (distance) C4'-P energy: -59.704
bonds (distance) P-C4' energy: -55.850
flat angles C4'-P-C4' energy: -79.884
flat angles P-C4'-P energy: -42.384
tors. eta vs tors. theta energy: -99.095
Dist. restrs. and SS energy: 5.875 (S_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: 408
Temperature: 1.100000
Total energy: -1268.645163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.645163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.157866 (E_RNA)
where:
Base-Base interactions energy: -920.869
where: short stacking energy: -354.209
Base-Backbone interact. energy: 1.896
local terms energy: -354.184680
where:
bonds (distance) C4'-P energy: -57.775
bonds (distance) P-C4' energy: -72.394
flat angles C4'-P-C4' energy: -75.749
flat angles P-C4'-P energy: -47.339
tors. eta vs tors. theta energy: -100.927
Dist. restrs. and SS energy: 4.513 (S_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: 408
Temperature: 1.150000
Total energy: -1141.022752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.022752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.061085 (E_RNA)
where:
Base-Base interactions energy: -802.721
where: short stacking energy: -311.438
Base-Backbone interact. energy: -0.838
local terms energy: -345.502396
where:
bonds (distance) C4'-P energy: -73.401
bonds (distance) P-C4' energy: -73.841
flat angles C4'-P-C4' energy: -73.345
flat angles P-C4'-P energy: -36.476
tors. eta vs tors. theta energy: -88.441
Dist. restrs. and SS energy: 8.038 (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: 6
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1089.325289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.325289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.549499 (E_RNA)
where:
Base-Base interactions energy: -814.344
where: short stacking energy: -323.662
Base-Backbone interact. energy: 1.603
local terms energy: -283.808336
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -50.555
flat angles C4'-P-C4' energy: -60.514
flat angles P-C4'-P energy: -43.467
tors. eta vs tors. theta energy: -79.673
Dist. restrs. and SS energy: 7.224 (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: 9
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -1041.702391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.297293 (E_RNA)
where:
Base-Base interactions energy: -738.673
where: short stacking energy: -275.415
Base-Backbone interact. energy: -2.014
local terms energy: -317.610553
where:
bonds (distance) C4'-P energy: -66.976
bonds (distance) P-C4' energy: -58.130
flat angles C4'-P-C4' energy: -73.841
flat angles P-C4'-P energy: -41.572
tors. eta vs tors. theta energy: -77.092
Dist. restrs. and SS energy: 16.595 (S_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: 408
Temperature: 1.300000
Total energy: -1030.681589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.681589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.746955 (E_RNA)
where:
Base-Base interactions energy: -753.573
where: short stacking energy: -303.806
Base-Backbone interact. energy: -1.177
local terms energy: -288.996288
where:
bonds (distance) C4'-P energy: -47.274
bonds (distance) P-C4' energy: -51.643
flat angles C4'-P-C4' energy: -67.089
flat angles P-C4'-P energy: -42.648
tors. eta vs tors. theta energy: -80.343
Dist. restrs. and SS energy: 13.065 (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: 3
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -874.488268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.488268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.899179 (E_RNA)
where:
Base-Base interactions energy: -612.436
where: short stacking energy: -243.066
Base-Backbone interact. energy: 4.268
local terms energy: -285.731249
where:
bonds (distance) C4'-P energy: -50.823
bonds (distance) P-C4' energy: -73.995
flat angles C4'-P-C4' energy: -52.298
flat angles P-C4'-P energy: -49.456
tors. eta vs tors. theta energy: -59.159
Dist. restrs. and SS energy: 19.411 (S_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: 409
Temperature: 0.900000
Total energy: -1399.297629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.297629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.490638 (E_RNA)
where:
Base-Base interactions energy: -1003.628
where: short stacking energy: -424.009
Base-Backbone interact. energy: -1.577
local terms energy: -397.285487
where:
bonds (distance) C4'-P energy: -66.512
bonds (distance) P-C4' energy: -75.093
flat angles C4'-P-C4' energy: -80.373
flat angles P-C4'-P energy: -54.400
tors. eta vs tors. theta energy: -120.907
Dist. restrs. and SS energy: 3.193 (S_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: 409
Temperature: 0.950000
Total energy: -1382.121411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.121411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.385469 (E_RNA)
where:
Base-Base interactions energy: -991.171
where: short stacking energy: -401.273
Base-Backbone interact. energy: -2.082
local terms energy: -391.132213
where:
bonds (distance) C4'-P energy: -62.896
bonds (distance) P-C4' energy: -82.355
flat angles C4'-P-C4' energy: -80.176
flat angles P-C4'-P energy: -57.376
tors. eta vs tors. theta energy: -108.329
Dist. restrs. and SS energy: 2.264 (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: 7
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1312.446469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.446469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.926702 (E_RNA)
where:
Base-Base interactions energy: -943.775
where: short stacking energy: -382.076
Base-Backbone interact. energy: -0.697
local terms energy: -372.453945
where:
bonds (distance) C4'-P energy: -69.152
bonds (distance) P-C4' energy: -68.291
flat angles C4'-P-C4' energy: -77.412
flat angles P-C4'-P energy: -56.940
tors. eta vs tors. theta energy: -100.659
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: 4, replica: 4
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1307.430873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.430873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.244985 (E_RNA)
where:
Base-Base interactions energy: -941.517
where: short stacking energy: -367.507
Base-Backbone interact. energy: -1.820
local terms energy: -367.908303
where:
bonds (distance) C4'-P energy: -66.199
bonds (distance) P-C4' energy: -61.195
flat angles C4'-P-C4' energy: -82.246
flat angles P-C4'-P energy: -53.134
tors. eta vs tors. theta energy: -105.134
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: 5, replica: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1271.417324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.417324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.296596 (E_RNA)
where:
Base-Base interactions energy: -909.808
where: short stacking energy: -371.154
Base-Backbone interact. energy: 0.220
local terms energy: -364.708766
where:
bonds (distance) C4'-P energy: -57.609
bonds (distance) P-C4' energy: -61.636
flat angles C4'-P-C4' energy: -81.181
flat angles P-C4'-P energy: -57.756
tors. eta vs tors. theta energy: -106.526
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: 6, replica: 10
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1163.430313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.430313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.416997 (E_RNA)
where:
Base-Base interactions energy: -855.796
where: short stacking energy: -328.260
Base-Backbone interact. energy: -0.426
local terms energy: -316.194768
where:
bonds (distance) C4'-P energy: -62.946
bonds (distance) P-C4' energy: -61.114
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -45.050
tors. eta vs tors. theta energy: -76.502
Dist. restrs. and SS energy: 8.987 (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: 409
Temperature: 1.200000
Total energy: -1078.934484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.934484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.435441 (E_RNA)
where:
Base-Base interactions energy: -788.298
where: short stacking energy: -303.776
Base-Backbone interact. energy: -1.824
local terms energy: -299.313426
where:
bonds (distance) C4'-P energy: -42.901
bonds (distance) P-C4' energy: -71.491
flat angles C4'-P-C4' energy: -63.861
flat angles P-C4'-P energy: -56.412
tors. eta vs tors. theta energy: -64.649
Dist. restrs. and SS energy: 10.501 (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: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -1039.599702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.599702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.799683 (E_RNA)
where:
Base-Base interactions energy: -742.373
where: short stacking energy: -289.973
Base-Backbone interact. energy: 4.157
local terms energy: -311.583610
where:
bonds (distance) C4'-P energy: -54.909
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -67.859
flat angles P-C4'-P energy: -46.424
tors. eta vs tors. theta energy: -80.943
Dist. restrs. and SS energy: 10.200 (S_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: 409
Temperature: 1.300000
Total energy: -985.318740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.204008 (E_RNA)
where:
Base-Base interactions energy: -680.355
where: short stacking energy: -275.843
Base-Backbone interact. energy: 4.809
local terms energy: -325.657648
where:
bonds (distance) C4'-P energy: -56.243
bonds (distance) P-C4' energy: -66.482
flat angles C4'-P-C4' energy: -72.600
flat angles P-C4'-P energy: -47.547
tors. eta vs tors. theta energy: -82.786
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: 409
Temperature: 1.350000
Total energy: -901.228844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.228844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.029068 (E_RNA)
where:
Base-Base interactions energy: -636.734
where: short stacking energy: -269.429
Base-Backbone interact. energy: 1.028
local terms energy: -285.323856
where:
bonds (distance) C4'-P energy: -55.015
bonds (distance) P-C4' energy: -58.382
flat angles C4'-P-C4' energy: -54.616
flat angles P-C4'-P energy: -40.928
tors. eta vs tors. theta energy: -76.383
Dist. restrs. and SS energy: 19.800 (S_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: 410
Temperature: 0.900000
Total energy: -1398.037339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.037339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.962451 (E_RNA)
where:
Base-Base interactions energy: -999.374
where: short stacking energy: -413.983
Base-Backbone interact. energy: -0.750
local terms energy: -399.838614
where:
bonds (distance) C4'-P energy: -75.503
bonds (distance) P-C4' energy: -69.428
flat angles C4'-P-C4' energy: -81.298
flat angles P-C4'-P energy: -57.582
tors. eta vs tors. theta energy: -116.027
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: 5
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1355.003296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.003296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.552390 (E_RNA)
where:
Base-Base interactions energy: -970.033
where: short stacking energy: -397.048
Base-Backbone interact. energy: -0.771
local terms energy: -385.748934
where:
bonds (distance) C4'-P energy: -68.030
bonds (distance) P-C4' energy: -80.720
flat angles C4'-P-C4' energy: -72.526
flat angles P-C4'-P energy: -55.542
tors. eta vs tors. theta energy: -108.931
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: 4
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1327.993522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.993522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.366035 (E_RNA)
where:
Base-Base interactions energy: -951.331
where: short stacking energy: -386.567
Base-Backbone interact. energy: -3.948
local terms energy: -378.086349
where:
bonds (distance) C4'-P energy: -65.469
bonds (distance) P-C4' energy: -74.552
flat angles C4'-P-C4' energy: -81.379
flat angles P-C4'-P energy: -48.274
tors. eta vs tors. theta energy: -108.412
Dist. restrs. and SS energy: 5.373 (S_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: 410
Temperature: 1.050000
Total energy: -1307.220649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.220649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.411573 (E_RNA)
where:
Base-Base interactions energy: -930.997
where: short stacking energy: -384.652
Base-Backbone interact. energy: -2.459
local terms energy: -375.956000
where:
bonds (distance) C4'-P energy: -60.772
bonds (distance) P-C4' energy: -64.788
flat angles C4'-P-C4' energy: -78.683
flat angles P-C4'-P energy: -59.795
tors. eta vs tors. theta energy: -111.918
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: 5, replica: 2
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1246.983148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.983148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.424955 (E_RNA)
where:
Base-Base interactions energy: -903.614
where: short stacking energy: -383.933
Base-Backbone interact. energy: 1.200
local terms energy: -349.011239
where:
bonds (distance) C4'-P energy: -66.768
bonds (distance) P-C4' energy: -62.843
flat angles C4'-P-C4' energy: -64.765
flat angles P-C4'-P energy: -47.021
tors. eta vs tors. theta energy: -107.614
Dist. restrs. and SS energy: 4.442 (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: 10
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -1149.053015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.053015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.659536 (E_RNA)
where:
Base-Base interactions energy: -825.082
where: short stacking energy: -338.792
Base-Backbone interact. energy: -1.412
local terms energy: -331.166430
where:
bonds (distance) C4'-P energy: -48.315
bonds (distance) P-C4' energy: -71.022
flat angles C4'-P-C4' energy: -77.888
flat angles P-C4'-P energy: -41.702
tors. eta vs tors. theta energy: -92.239
Dist. restrs. and SS energy: 8.607 (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: 6
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1123.920148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.920148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.380764 (E_RNA)
where:
Base-Base interactions energy: -803.201
where: short stacking energy: -316.279
Base-Backbone interact. energy: -2.348
local terms energy: -326.831757
where:
bonds (distance) C4'-P energy: -57.490
bonds (distance) P-C4' energy: -71.565
flat angles C4'-P-C4' energy: -74.275
flat angles P-C4'-P energy: -39.708
tors. eta vs tors. theta energy: -83.794
Dist. restrs. and SS energy: 8.461 (S_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: -1032.375992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.375992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.157665 (E_RNA)
where:
Base-Base interactions energy: -749.286
where: short stacking energy: -294.659
Base-Backbone interact. energy: -1.848
local terms energy: -291.023447
where:
bonds (distance) C4'-P energy: -43.933
bonds (distance) P-C4' energy: -48.426
flat angles C4'-P-C4' energy: -72.311
flat angles P-C4'-P energy: -47.932
tors. eta vs tors. theta energy: -78.421
Dist. restrs. and SS energy: 9.782 (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: 3
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -939.436614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.436614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.883013 (E_RNA)
where:
Base-Base interactions energy: -690.691
where: short stacking energy: -261.563
Base-Backbone interact. energy: 0.146
local terms energy: -260.338022
where:
bonds (distance) C4'-P energy: -46.919
bonds (distance) P-C4' energy: -60.264
flat angles C4'-P-C4' energy: -50.166
flat angles P-C4'-P energy: -36.255
tors. eta vs tors. theta energy: -66.732
Dist. restrs. and SS energy: 11.446 (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: 410
Temperature: 1.350000
Total energy: -953.376783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.376783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.921552 (E_RNA)
where:
Base-Base interactions energy: -675.878
where: short stacking energy: -258.541
Base-Backbone interact. energy: -0.743
local terms energy: -294.300870
where:
bonds (distance) C4'-P energy: -62.948
bonds (distance) P-C4' energy: -63.780
flat angles C4'-P-C4' energy: -59.956
flat angles P-C4'-P energy: -41.428
tors. eta vs tors. theta energy: -66.189
Dist. restrs. and SS energy: 17.545 (S_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: 411
Temperature: 0.900000
Total energy: -1385.804685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.804685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.320151 (E_RNA)
where:
Base-Base interactions energy: -1003.430
where: short stacking energy: -397.972
Base-Backbone interact. energy: -1.234
local terms energy: -383.655848
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -69.128
flat angles C4'-P-C4' energy: -84.693
flat angles P-C4'-P energy: -51.135
tors. eta vs tors. theta energy: -117.576
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: 2, replica: 5
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1372.182254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.182254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.151432 (E_RNA)
where:
Base-Base interactions energy: -995.125
where: short stacking energy: -382.493
Base-Backbone interact. energy: -1.745
local terms energy: -377.281383
where:
bonds (distance) C4'-P energy: -66.830
bonds (distance) P-C4' energy: -70.506
flat angles C4'-P-C4' energy: -79.046
flat angles P-C4'-P energy: -54.333
tors. eta vs tors. theta energy: -106.567
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: 3, replica: 4
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1326.420902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.747011 (E_RNA)
where:
Base-Base interactions energy: -945.307
where: short stacking energy: -378.616
Base-Backbone interact. energy: -0.841
local terms energy: -385.599357
where:
bonds (distance) C4'-P energy: -67.273
bonds (distance) P-C4' energy: -76.165
flat angles C4'-P-C4' energy: -88.623
flat angles P-C4'-P energy: -46.835
tors. eta vs tors. theta energy: -106.704
Dist. restrs. and SS energy: 5.326 (S_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: 411
Temperature: 1.050000
Total energy: -1267.395668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.395668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.072341 (E_RNA)
where:
Base-Base interactions energy: -894.860
where: short stacking energy: -369.624
Base-Backbone interact. energy: -0.618
local terms energy: -374.594428
where:
bonds (distance) C4'-P energy: -66.642
bonds (distance) P-C4' energy: -72.310
flat angles C4'-P-C4' energy: -71.531
flat angles P-C4'-P energy: -53.988
tors. eta vs tors. theta energy: -110.123
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: 5, replica: 7
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1270.189711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.189711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.126698 (E_RNA)
where:
Base-Base interactions energy: -922.488
where: short stacking energy: -365.555
Base-Backbone interact. energy: -1.349
local terms energy: -354.289320
where:
bonds (distance) C4'-P energy: -58.607
bonds (distance) P-C4' energy: -62.773
flat angles C4'-P-C4' energy: -85.622
flat angles P-C4'-P energy: -50.417
tors. eta vs tors. theta energy: -96.870
Dist. restrs. and SS energy: 7.937 (S_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: 411
Temperature: 1.150000
Total energy: -1154.405868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.405868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.338858 (E_RNA)
where:
Base-Base interactions energy: -809.739
where: short stacking energy: -316.723
Base-Backbone interact. energy: 2.264
local terms energy: -354.863219
where:
bonds (distance) C4'-P energy: -65.954
bonds (distance) P-C4' energy: -61.218
flat angles C4'-P-C4' energy: -75.131
flat angles P-C4'-P energy: -63.929
tors. eta vs tors. theta energy: -88.631
Dist. restrs. and SS energy: 7.933 (S_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: 411
Temperature: 1.200000
Total energy: -1135.292378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.292378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.452112 (E_RNA)
where:
Base-Base interactions energy: -825.731
where: short stacking energy: -315.395
Base-Backbone interact. energy: -0.581
local terms energy: -318.140138
where:
bonds (distance) C4'-P energy: -62.793
bonds (distance) P-C4' energy: -64.115
flat angles C4'-P-C4' energy: -64.073
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -81.198
Dist. restrs. and SS energy: 9.160 (S_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: -1039.581481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.581481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.029543 (E_RNA)
where:
Base-Base interactions energy: -730.323
where: short stacking energy: -280.079
Base-Backbone interact. energy: 1.324
local terms energy: -319.031082
where:
bonds (distance) C4'-P energy: -79.824
bonds (distance) P-C4' energy: -59.030
flat angles C4'-P-C4' energy: -65.894
flat angles P-C4'-P energy: -28.252
tors. eta vs tors. theta energy: -86.030
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: 9, replica: 3
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -920.691549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.691549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.125456 (E_RNA)
where:
Base-Base interactions energy: -674.609
where: short stacking energy: -273.318
Base-Backbone interact. energy: -1.447
local terms energy: -266.069752
where:
bonds (distance) C4'-P energy: -51.060
bonds (distance) P-C4' energy: -62.766
flat angles C4'-P-C4' energy: -50.993
flat angles P-C4'-P energy: -35.658
tors. eta vs tors. theta energy: -65.592
Dist. restrs. and SS energy: 21.434 (S_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: -976.351009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.351009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.125603 (E_RNA)
where:
Base-Base interactions energy: -704.035
where: short stacking energy: -269.469
Base-Backbone interact. energy: -1.228
local terms energy: -288.862326
where:
bonds (distance) C4'-P energy: -53.551
bonds (distance) P-C4' energy: -73.862
flat angles C4'-P-C4' energy: -60.700
flat angles P-C4'-P energy: -32.458
tors. eta vs tors. theta energy: -68.292
Dist. restrs. and SS energy: 17.775 (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: 8
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1403.339007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.339007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.103732 (E_RNA)
where:
Base-Base interactions energy: -1011.676
where: short stacking energy: -398.004
Base-Backbone interact. energy: -1.770
local terms energy: -391.657600
where:
bonds (distance) C4'-P energy: -68.901
bonds (distance) P-C4' energy: -77.493
flat angles C4'-P-C4' energy: -81.593
flat angles P-C4'-P energy: -51.269
tors. eta vs tors. theta energy: -112.402
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: 5
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1385.062523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.062523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.567855 (E_RNA)
where:
Base-Base interactions energy: -993.731
where: short stacking energy: -398.252
Base-Backbone interact. energy: -1.788
local terms energy: -391.049472
where:
bonds (distance) C4'-P energy: -62.489
bonds (distance) P-C4' energy: -73.210
flat angles C4'-P-C4' energy: -86.164
flat angles P-C4'-P energy: -54.588
tors. eta vs tors. theta energy: -114.597
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: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1320.182032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.182032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.246257 (E_RNA)
where:
Base-Base interactions energy: -943.743
where: short stacking energy: -373.808
Base-Backbone interact. energy: 1.054
local terms energy: -382.557287
where:
bonds (distance) C4'-P energy: -65.831
bonds (distance) P-C4' energy: -67.162
flat angles C4'-P-C4' energy: -79.991
flat angles P-C4'-P energy: -62.655
tors. eta vs tors. theta energy: -106.917
Dist. restrs. and SS energy: 5.064 (S_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: 412
Temperature: 1.050000
Total energy: -1261.008841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.008841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.211817 (E_RNA)
where:
Base-Base interactions energy: -923.862
where: short stacking energy: -373.991
Base-Backbone interact. energy: -1.574
local terms energy: -337.775906
where:
bonds (distance) C4'-P energy: -68.839
bonds (distance) P-C4' energy: -54.649
flat angles C4'-P-C4' energy: -72.415
flat angles P-C4'-P energy: -41.886
tors. eta vs tors. theta energy: -99.986
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: 5, replica: 7
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1249.988855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.988855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.327537 (E_RNA)
where:
Base-Base interactions energy: -892.117
where: short stacking energy: -352.530
Base-Backbone interact. energy: -0.503
local terms energy: -359.707654
where:
bonds (distance) C4'-P energy: -58.504
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -77.837
flat angles P-C4'-P energy: -53.597
tors. eta vs tors. theta energy: -99.674
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: 6, replica: 6
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1140.738288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.738288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.470187 (E_RNA)
where:
Base-Base interactions energy: -834.419
where: short stacking energy: -335.512
Base-Backbone interact. energy: -2.893
local terms energy: -314.157982
where:
bonds (distance) C4'-P energy: -58.099
bonds (distance) P-C4' energy: -50.787
flat angles C4'-P-C4' energy: -64.614
flat angles P-C4'-P energy: -56.296
tors. eta vs tors. theta energy: -84.361
Dist. restrs. and SS energy: 10.732 (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: 412
Temperature: 1.200000
Total energy: -1128.713880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.713880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.843953 (E_RNA)
where:
Base-Base interactions energy: -834.105
where: short stacking energy: -326.883
Base-Backbone interact. energy: 0.674
local terms energy: -306.413218
where:
bonds (distance) C4'-P energy: -64.489
bonds (distance) P-C4' energy: -66.299
flat angles C4'-P-C4' energy: -59.711
flat angles P-C4'-P energy: -41.957
tors. eta vs tors. theta energy: -73.957
Dist. restrs. and SS energy: 11.130 (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: 1
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1070.496228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.496228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.481245 (E_RNA)
where:
Base-Base interactions energy: -765.063
where: short stacking energy: -301.009
Base-Backbone interact. energy: -0.311
local terms energy: -314.106854
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -54.136
flat angles C4'-P-C4' energy: -67.434
flat angles P-C4'-P energy: -35.076
tors. eta vs tors. theta energy: -93.172
Dist. restrs. and SS energy: 8.985 (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: 9
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -1026.462819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.462819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.709413 (E_RNA)
where:
Base-Base interactions energy: -760.134
where: short stacking energy: -274.673
Base-Backbone interact. energy: 1.130
local terms energy: -281.705187
where:
bonds (distance) C4'-P energy: -54.167
bonds (distance) P-C4' energy: -48.828
flat angles C4'-P-C4' energy: -61.374
flat angles P-C4'-P energy: -47.150
tors. eta vs tors. theta energy: -70.186
Dist. restrs. and SS energy: 14.247 (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: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -905.194149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.194149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.795995 (E_RNA)
where:
Base-Base interactions energy: -641.961
where: short stacking energy: -233.478
Base-Backbone interact. energy: -2.292
local terms energy: -282.543462
where:
bonds (distance) C4'-P energy: -62.016
bonds (distance) P-C4' energy: -64.082
flat angles C4'-P-C4' energy: -63.622
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -66.400
Dist. restrs. and SS energy: 21.602 (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: 413
Temperature: 0.900000
Total energy: -1397.182435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.182435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.970418 (E_RNA)
where:
Base-Base interactions energy: -999.700
where: short stacking energy: -408.295
Base-Backbone interact. energy: -1.032
local terms energy: -398.238650
where:
bonds (distance) C4'-P energy: -68.496
bonds (distance) P-C4' energy: -70.970
flat angles C4'-P-C4' energy: -82.196
flat angles P-C4'-P energy: -56.466
tors. eta vs tors. theta energy: -120.110
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: 2, replica: 5
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1365.581572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.581572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.161603 (E_RNA)
where:
Base-Base interactions energy: -979.894
where: short stacking energy: -400.556
Base-Backbone interact. energy: -0.844
local terms energy: -386.423726
where:
bonds (distance) C4'-P energy: -66.206
bonds (distance) P-C4' energy: -76.365
flat angles C4'-P-C4' energy: -81.115
flat angles P-C4'-P energy: -51.727
tors. eta vs tors. theta energy: -111.010
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: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1308.397111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.397111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.706570 (E_RNA)
where:
Base-Base interactions energy: -929.802
where: short stacking energy: -352.406
Base-Backbone interact. energy: -2.589
local terms energy: -380.316273
where:
bonds (distance) C4'-P energy: -76.823
bonds (distance) P-C4' energy: -64.086
flat angles C4'-P-C4' energy: -80.261
flat angles P-C4'-P energy: -54.952
tors. eta vs tors. theta energy: -104.195
Dist. restrs. and SS energy: 4.309 (S_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: 413
Temperature: 1.050000
Total energy: -1269.833188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.833188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.143266 (E_RNA)
where:
Base-Base interactions energy: -918.501
where: short stacking energy: -351.858
Base-Backbone interact. energy: -1.000
local terms energy: -351.641970
where:
bonds (distance) C4'-P energy: -69.788
bonds (distance) P-C4' energy: -58.997
flat angles C4'-P-C4' energy: -71.152
flat angles P-C4'-P energy: -52.837
tors. eta vs tors. theta energy: -98.868
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: 5, replica: 7
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1263.352469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.352469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.119878 (E_RNA)
where:
Base-Base interactions energy: -932.496
where: short stacking energy: -376.119
Base-Backbone interact. energy: -0.768
local terms energy: -331.855756
where:
bonds (distance) C4'-P energy: -54.285
bonds (distance) P-C4' energy: -54.364
flat angles C4'-P-C4' energy: -79.240
flat angles P-C4'-P energy: -40.146
tors. eta vs tors. theta energy: -103.821
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: 6, replica: 6
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1179.316069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.316069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.783430 (E_RNA)
where:
Base-Base interactions energy: -838.437
where: short stacking energy: -342.025
Base-Backbone interact. energy: -3.341
local terms energy: -349.005129
where:
bonds (distance) C4'-P energy: -50.480
bonds (distance) P-C4' energy: -73.638
flat angles C4'-P-C4' energy: -77.115
flat angles P-C4'-P energy: -56.293
tors. eta vs tors. theta energy: -91.480
Dist. restrs. and SS energy: 11.467 (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: 10
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1126.434331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.434331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.073166 (E_RNA)
where:
Base-Base interactions energy: -824.254
where: short stacking energy: -316.429
Base-Backbone interact. energy: 3.194
local terms energy: -316.013429
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -66.989
flat angles C4'-P-C4' energy: -59.386
flat angles P-C4'-P energy: -45.014
tors. eta vs tors. theta energy: -79.093
Dist. restrs. and SS energy: 10.639 (S_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: 413
Temperature: 1.250000
Total energy: -1048.841625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.841625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.804650 (E_RNA)
where:
Base-Base interactions energy: -750.526
where: short stacking energy: -293.410
Base-Backbone interact. energy: 0.224
local terms energy: -314.502143
where:
bonds (distance) C4'-P energy: -67.125
bonds (distance) P-C4' energy: -60.991
flat angles C4'-P-C4' energy: -56.677
flat angles P-C4'-P energy: -39.687
tors. eta vs tors. theta energy: -90.022
Dist. restrs. and SS energy: 15.963 (S_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: 413
Temperature: 1.300000
Total energy: -1013.972664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.972664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.488009 (E_RNA)
where:
Base-Base interactions energy: -731.655
where: short stacking energy: -299.111
Base-Backbone interact. energy: -0.463
local terms energy: -294.370229
where:
bonds (distance) C4'-P energy: -54.001
bonds (distance) P-C4' energy: -57.863
flat angles C4'-P-C4' energy: -66.767
flat angles P-C4'-P energy: -35.361
tors. eta vs tors. theta energy: -80.379
Dist. restrs. and SS energy: 12.515 (S_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: 413
Temperature: 1.350000
Total energy: -912.054128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.054128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.665273 (E_RNA)
where:
Base-Base interactions energy: -660.431
where: short stacking energy: -242.641
Base-Backbone interact. energy: 1.065
local terms energy: -273.299530
where:
bonds (distance) C4'-P energy: -50.491
bonds (distance) P-C4' energy: -46.266
flat angles C4'-P-C4' energy: -62.415
flat angles P-C4'-P energy: -50.502
tors. eta vs tors. theta energy: -63.626
Dist. restrs. and SS energy: 20.611 (S_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: 414
Temperature: 0.900000
Total energy: -1405.410920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.410920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.936690 (E_RNA)
where:
Base-Base interactions energy: -995.115
where: short stacking energy: -415.912
Base-Backbone interact. energy: -1.804
local terms energy: -411.017665
where:
bonds (distance) C4'-P energy: -72.845
bonds (distance) P-C4' energy: -75.002
flat angles C4'-P-C4' energy: -87.971
flat angles P-C4'-P energy: -53.951
tors. eta vs tors. theta energy: -121.248
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: 2, replica: 5
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1382.178328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.178328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.994637 (E_RNA)
where:
Base-Base interactions energy: -992.399
where: short stacking energy: -416.701
Base-Backbone interact. energy: 0.514
local terms energy: -392.109213
where:
bonds (distance) C4'-P energy: -70.657
bonds (distance) P-C4' energy: -82.896
flat angles C4'-P-C4' energy: -81.035
flat angles P-C4'-P energy: -49.210
tors. eta vs tors. theta energy: -108.311
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: 3, replica: 4
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1299.727343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.727343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.463647 (E_RNA)
where:
Base-Base interactions energy: -933.836
where: short stacking energy: -364.456
Base-Backbone interact. energy: 0.648
local terms energy: -371.275961
where:
bonds (distance) C4'-P energy: -65.001
bonds (distance) P-C4' energy: -70.047
flat angles C4'-P-C4' energy: -80.644
flat angles P-C4'-P energy: -55.831
tors. eta vs tors. theta energy: -99.753
Dist. restrs. and SS energy: 4.736 (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: 2
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1254.373061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.373061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.657948 (E_RNA)
where:
Base-Base interactions energy: -916.598
where: short stacking energy: -365.048
Base-Backbone interact. energy: -1.730
local terms energy: -337.330223
where:
bonds (distance) C4'-P energy: -58.615
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -79.265
flat angles P-C4'-P energy: -51.744
tors. eta vs tors. theta energy: -89.503
Dist. restrs. and SS energy: 1.285 (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: 7
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1261.189400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.189400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.136009 (E_RNA)
where:
Base-Base interactions energy: -916.570
where: short stacking energy: -351.102
Base-Backbone interact. energy: 2.132
local terms energy: -348.698405
where:
bonds (distance) C4'-P energy: -59.617
bonds (distance) P-C4' energy: -68.848
flat angles C4'-P-C4' energy: -77.150
flat angles P-C4'-P energy: -43.774
tors. eta vs tors. theta energy: -99.311
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: 6
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1155.733989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.733989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.074362 (E_RNA)
where:
Base-Base interactions energy: -847.109
where: short stacking energy: -322.822
Base-Backbone interact. energy: -1.574
local terms energy: -313.391243
where:
bonds (distance) C4'-P energy: -65.577
bonds (distance) P-C4' energy: -53.961
flat angles C4'-P-C4' energy: -65.742
flat angles P-C4'-P energy: -45.629
tors. eta vs tors. theta energy: -82.483
Dist. restrs. and SS energy: 6.340 (S_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: 414
Temperature: 1.200000
Total energy: -1129.442796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.442796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.871582 (E_RNA)
where:
Base-Base interactions energy: -817.573
where: short stacking energy: -332.678
Base-Backbone interact. energy: 1.932
local terms energy: -323.230375
where:
bonds (distance) C4'-P energy: -62.102
bonds (distance) P-C4' energy: -52.008
flat angles C4'-P-C4' energy: -72.616
flat angles P-C4'-P energy: -44.375
tors. eta vs tors. theta energy: -92.130
Dist. restrs. and SS energy: 9.429 (S_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: 414
Temperature: 1.250000
Total energy: -1052.095649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.095649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.655862 (E_RNA)
where:
Base-Base interactions energy: -765.459
where: short stacking energy: -292.431
Base-Backbone interact. energy: 3.892
local terms energy: -303.088685
where:
bonds (distance) C4'-P energy: -64.495
bonds (distance) P-C4' energy: -51.000
flat angles C4'-P-C4' energy: -69.131
flat angles P-C4'-P energy: -39.550
tors. eta vs tors. theta energy: -78.913
Dist. restrs. and SS energy: 12.560 (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: 1
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -1038.556872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.556872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.706249 (E_RNA)
where:
Base-Base interactions energy: -725.373
where: short stacking energy: -312.147
Base-Backbone interact. energy: -0.779
local terms energy: -326.554410
where:
bonds (distance) C4'-P energy: -62.130
bonds (distance) P-C4' energy: -60.037
flat angles C4'-P-C4' energy: -77.408
flat angles P-C4'-P energy: -41.302
tors. eta vs tors. theta energy: -85.678
Dist. restrs. and SS energy: 14.149 (S_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: 414
Temperature: 1.350000
Total energy: -962.769518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.769518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.033354 (E_RNA)
where:
Base-Base interactions energy: -688.256
where: short stacking energy: -288.099
Base-Backbone interact. energy: -2.472
local terms energy: -288.305470
where:
bonds (distance) C4'-P energy: -53.575
bonds (distance) P-C4' energy: -60.886
flat angles C4'-P-C4' energy: -73.855
flat angles P-C4'-P energy: -25.788
tors. eta vs tors. theta energy: -74.201
Dist. restrs. and SS energy: 16.264 (S_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: 415
Temperature: 0.900000
Total energy: -1411.352359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.352359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.574006 (E_RNA)
where:
Base-Base interactions energy: -1008.326
where: short stacking energy: -421.185
Base-Backbone interact. energy: -3.900
local terms energy: -401.347995
where:
bonds (distance) C4'-P energy: -67.948
bonds (distance) P-C4' energy: -73.588
flat angles C4'-P-C4' energy: -84.248
flat angles P-C4'-P energy: -56.263
tors. eta vs tors. theta energy: -119.300
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: 2, replica: 5
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1376.657920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.657920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.664672 (E_RNA)
where:
Base-Base interactions energy: -968.620
where: short stacking energy: -393.177
Base-Backbone interact. energy: -0.571
local terms energy: -410.473832
where:
bonds (distance) C4'-P energy: -74.595
bonds (distance) P-C4' energy: -74.291
flat angles C4'-P-C4' energy: -88.921
flat angles P-C4'-P energy: -63.630
tors. eta vs tors. theta energy: -109.036
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: 3, replica: 4
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1325.426175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.426175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.350164 (E_RNA)
where:
Base-Base interactions energy: -952.662
where: short stacking energy: -400.783
Base-Backbone interact. energy: -0.959
local terms energy: -379.729036
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -74.099
flat angles C4'-P-C4' energy: -82.558
flat angles P-C4'-P energy: -60.434
tors. eta vs tors. theta energy: -102.197
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: 4, replica: 7
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1294.859146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.859146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.537621 (E_RNA)
where:
Base-Base interactions energy: -937.452
where: short stacking energy: -366.184
Base-Backbone interact. energy: -0.564
local terms energy: -358.522171
where:
bonds (distance) C4'-P energy: -59.589
bonds (distance) P-C4' energy: -65.095
flat angles C4'-P-C4' energy: -78.182
flat angles P-C4'-P energy: -54.786
tors. eta vs tors. theta energy: -100.870
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: 5, replica: 2
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1245.493084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.493084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.975345 (E_RNA)
where:
Base-Base interactions energy: -890.071
where: short stacking energy: -343.258
Base-Backbone interact. energy: -0.163
local terms energy: -357.741123
where:
bonds (distance) C4'-P energy: -66.478
bonds (distance) P-C4' energy: -69.135
flat angles C4'-P-C4' energy: -70.112
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -100.304
Dist. restrs. and SS energy: 2.482 (S_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: 415
Temperature: 1.150000
Total energy: -1179.363993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.363993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.117305 (E_RNA)
where:
Base-Base interactions energy: -859.470
where: short stacking energy: -341.416
Base-Backbone interact. energy: -1.748
local terms energy: -323.899062
where:
bonds (distance) C4'-P energy: -51.224
bonds (distance) P-C4' energy: -66.619
flat angles C4'-P-C4' energy: -68.098
flat angles P-C4'-P energy: -38.528
tors. eta vs tors. theta energy: -99.431
Dist. restrs. and SS energy: 5.753 (S_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: 415
Temperature: 1.200000
Total energy: -1117.676029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.676029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.926700 (E_RNA)
where:
Base-Base interactions energy: -797.089
where: short stacking energy: -309.167
Base-Backbone interact. energy: -0.406
local terms energy: -329.431706
where:
bonds (distance) C4'-P energy: -63.493
bonds (distance) P-C4' energy: -65.570
flat angles C4'-P-C4' energy: -71.346
flat angles P-C4'-P energy: -51.093
tors. eta vs tors. theta energy: -77.929
Dist. restrs. and SS energy: 9.251 (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: 9
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -1015.632316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.632316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.788539 (E_RNA)
where:
Base-Base interactions energy: -732.600
where: short stacking energy: -287.090
Base-Backbone interact. energy: -0.636
local terms energy: -304.553117
where:
bonds (distance) C4'-P energy: -47.908
bonds (distance) P-C4' energy: -55.794
flat angles C4'-P-C4' energy: -74.297
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -76.699
Dist. restrs. and SS energy: 22.156 (S_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: -992.986207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.986207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.988422 (E_RNA)
where:
Base-Base interactions energy: -704.143
where: short stacking energy: -292.733
Base-Backbone interact. energy: 1.704
local terms energy: -301.549503
where:
bonds (distance) C4'-P energy: -66.991
bonds (distance) P-C4' energy: -50.873
flat angles C4'-P-C4' energy: -66.947
flat angles P-C4'-P energy: -35.289
tors. eta vs tors. theta energy: -81.449
Dist. restrs. and SS energy: 11.002 (S_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: 415
Temperature: 1.350000
Total energy: -971.377173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.377173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.441971 (E_RNA)
where:
Base-Base interactions energy: -689.721
where: short stacking energy: -276.079
Base-Backbone interact. energy: -1.711
local terms energy: -296.010055
where:
bonds (distance) C4'-P energy: -38.998
bonds (distance) P-C4' energy: -75.260
flat angles C4'-P-C4' energy: -60.577
flat angles P-C4'-P energy: -43.089
tors. eta vs tors. theta energy: -78.086
Dist. restrs. and SS energy: 16.065 (S_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: 416
Temperature: 0.900000
Total energy: -1397.722541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.722541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.149943 (E_RNA)
where:
Base-Base interactions energy: -997.649
where: short stacking energy: -404.004
Base-Backbone interact. energy: 2.124
local terms energy: -405.624493
where:
bonds (distance) C4'-P energy: -78.826
bonds (distance) P-C4' energy: -67.499
flat angles C4'-P-C4' energy: -85.730
flat angles P-C4'-P energy: -55.615
tors. eta vs tors. theta energy: -117.955
Dist. restrs. and SS energy: 3.427 (S_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: 416
Temperature: 0.950000
Total energy: -1355.417949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.417949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.820262 (E_RNA)
where:
Base-Base interactions energy: -969.637
where: short stacking energy: -398.736
Base-Backbone interact. energy: -2.667
local terms energy: -384.516246
where:
bonds (distance) C4'-P energy: -58.943
bonds (distance) P-C4' energy: -75.321
flat angles C4'-P-C4' energy: -80.619
flat angles P-C4'-P energy: -57.753
tors. eta vs tors. theta energy: -111.881
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: 3, replica: 7
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1308.716947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.716947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.431145 (E_RNA)
where:
Base-Base interactions energy: -952.168
where: short stacking energy: -385.334
Base-Backbone interact. energy: 0.091
local terms energy: -358.354351
where:
bonds (distance) C4'-P energy: -60.455
bonds (distance) P-C4' energy: -71.332
flat angles C4'-P-C4' energy: -74.931
flat angles P-C4'-P energy: -54.830
tors. eta vs tors. theta energy: -96.807
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: 4, replica: 4
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1294.774940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.774940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.431285 (E_RNA)
where:
Base-Base interactions energy: -927.832
where: short stacking energy: -355.230
Base-Backbone interact. energy: -3.976
local terms energy: -366.623523
where:
bonds (distance) C4'-P energy: -60.758
bonds (distance) P-C4' energy: -69.697
flat angles C4'-P-C4' energy: -77.477
flat angles P-C4'-P energy: -58.726
tors. eta vs tors. theta energy: -99.966
Dist. restrs. and SS energy: 3.656 (S_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: 416
Temperature: 1.100000
Total energy: -1234.233013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.233013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.458621 (E_RNA)
where:
Base-Base interactions energy: -891.273
where: short stacking energy: -356.058
Base-Backbone interact. energy: -1.361
local terms energy: -343.824678
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -64.057
flat angles C4'-P-C4' energy: -67.967
flat angles P-C4'-P energy: -48.669
tors. eta vs tors. theta energy: -103.550
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: 6, replica: 10
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1195.372838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.372838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.700027 (E_RNA)
where:
Base-Base interactions energy: -849.320
where: short stacking energy: -332.551
Base-Backbone interact. energy: -2.394
local terms energy: -347.986637
where:
bonds (distance) C4'-P energy: -61.449
bonds (distance) P-C4' energy: -68.028
flat angles C4'-P-C4' energy: -79.337
flat angles P-C4'-P energy: -48.537
tors. eta vs tors. theta energy: -90.635
Dist. restrs. and SS energy: 4.327 (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: 6
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1171.413954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.413954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.703960 (E_RNA)
where:
Base-Base interactions energy: -860.915
where: short stacking energy: -318.745
Base-Backbone interact. energy: -3.120
local terms energy: -316.668810
where:
bonds (distance) C4'-P energy: -62.965
bonds (distance) P-C4' energy: -49.994
flat angles C4'-P-C4' energy: -75.994
flat angles P-C4'-P energy: -47.851
tors. eta vs tors. theta energy: -79.864
Dist. restrs. and SS energy: 9.290 (S_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: 416
Temperature: 1.250000
Total energy: -1042.410440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.410440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.425269 (E_RNA)
where:
Base-Base interactions energy: -745.288
where: short stacking energy: -293.392
Base-Backbone interact. energy: -0.054
local terms energy: -310.082730
where:
bonds (distance) C4'-P energy: -55.539
bonds (distance) P-C4' energy: -58.133
flat angles C4'-P-C4' energy: -69.268
flat angles P-C4'-P energy: -50.278
tors. eta vs tors. theta energy: -76.865
Dist. restrs. and SS energy: 13.015 (S_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: -995.992887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.992887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.782162 (E_RNA)
where:
Base-Base interactions energy: -701.317
where: short stacking energy: -282.813
Base-Backbone interact. energy: -1.299
local terms energy: -304.166195
where:
bonds (distance) C4'-P energy: -53.365
bonds (distance) P-C4' energy: -69.732
flat angles C4'-P-C4' energy: -60.786
flat angles P-C4'-P energy: -44.782
tors. eta vs tors. theta energy: -75.502
Dist. restrs. and SS energy: 10.789 (S_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: 416
Temperature: 1.350000
Total energy: -938.351924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.351924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.575760 (E_RNA)
where:
Base-Base interactions energy: -646.025
where: short stacking energy: -247.014
Base-Backbone interact. energy: -0.324
local terms energy: -310.226298
where:
bonds (distance) C4'-P energy: -68.016
bonds (distance) P-C4' energy: -68.794
flat angles C4'-P-C4' energy: -61.562
flat angles P-C4'-P energy: -38.375
tors. eta vs tors. theta energy: -73.479
Dist. restrs. and SS energy: 18.224 (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: 8
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1405.515039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.515039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.075363 (E_RNA)
where:
Base-Base interactions energy: -984.713
where: short stacking energy: -399.587
Base-Backbone interact. energy: -2.703
local terms energy: -421.658927
where:
bonds (distance) C4'-P energy: -74.479
bonds (distance) P-C4' energy: -80.316
flat angles C4'-P-C4' energy: -84.198
flat angles P-C4'-P energy: -63.338
tors. eta vs tors. theta energy: -119.328
Dist. restrs. and SS energy: 3.560 (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: 5
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1384.873730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.873730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.276297 (E_RNA)
where:
Base-Base interactions energy: -997.776
where: short stacking energy: -405.267
Base-Backbone interact. energy: -0.963
local terms energy: -388.536515
where:
bonds (distance) C4'-P energy: -73.468
bonds (distance) P-C4' energy: -71.362
flat angles C4'-P-C4' energy: -81.187
flat angles P-C4'-P energy: -52.295
tors. eta vs tors. theta energy: -110.224
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: 7
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1321.628419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.628419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.960627 (E_RNA)
where:
Base-Base interactions energy: -943.038
where: short stacking energy: -382.495
Base-Backbone interact. energy: -1.204
local terms energy: -379.718710
where:
bonds (distance) C4'-P energy: -69.479
bonds (distance) P-C4' energy: -69.228
flat angles C4'-P-C4' energy: -77.911
flat angles P-C4'-P energy: -59.200
tors. eta vs tors. theta energy: -103.900
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: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1276.468443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.468443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.525664 (E_RNA)
where:
Base-Base interactions energy: -918.958
where: short stacking energy: -373.898
Base-Backbone interact. energy: 0.101
local terms energy: -363.668429
where:
bonds (distance) C4'-P energy: -70.417
bonds (distance) P-C4' energy: -56.562
flat angles C4'-P-C4' energy: -80.632
flat angles P-C4'-P energy: -55.724
tors. eta vs tors. theta energy: -100.333
Dist. restrs. and SS energy: 6.057 (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: 2
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1234.932153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.932153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.296101 (E_RNA)
where:
Base-Base interactions energy: -906.128
where: short stacking energy: -359.457
Base-Backbone interact. energy: 0.598
local terms energy: -331.765838
where:
bonds (distance) C4'-P energy: -55.584
bonds (distance) P-C4' energy: -59.995
flat angles C4'-P-C4' energy: -75.189
flat angles P-C4'-P energy: -39.909
tors. eta vs tors. theta energy: -101.089
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: 6, replica: 10
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -1192.902091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.902091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.700555 (E_RNA)
where:
Base-Base interactions energy: -865.446
where: short stacking energy: -351.595
Base-Backbone interact. energy: -3.824
local terms energy: -329.430565
where:
bonds (distance) C4'-P energy: -41.758
bonds (distance) P-C4' energy: -74.954
flat angles C4'-P-C4' energy: -70.704
flat angles P-C4'-P energy: -50.875
tors. eta vs tors. theta energy: -91.139
Dist. restrs. and SS energy: 5.798 (S_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: 417
Temperature: 1.200000
Total energy: -1132.536539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.536539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.342721 (E_RNA)
where:
Base-Base interactions energy: -836.413
where: short stacking energy: -328.262
Base-Backbone interact. energy: 9.128
local terms energy: -312.058403
where:
bonds (distance) C4'-P energy: -61.069
bonds (distance) P-C4' energy: -60.568
flat angles C4'-P-C4' energy: -74.120
flat angles P-C4'-P energy: -46.593
tors. eta vs tors. theta energy: -69.707
Dist. restrs. and SS energy: 6.806 (S_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: 417
Temperature: 1.250000
Total energy: -1020.848599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.848599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.311541 (E_RNA)
where:
Base-Base interactions energy: -727.983
where: short stacking energy: -290.588
Base-Backbone interact. energy: -1.612
local terms energy: -308.717433
where:
bonds (distance) C4'-P energy: -50.584
bonds (distance) P-C4' energy: -64.097
flat angles C4'-P-C4' energy: -75.330
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -78.981
Dist. restrs. and SS energy: 17.463 (S_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: -1013.141994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.141994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.260610 (E_RNA)
where:
Base-Base interactions energy: -714.845
where: short stacking energy: -282.891
Base-Backbone interact. energy: 3.759
local terms energy: -313.174264
where:
bonds (distance) C4'-P energy: -62.752
bonds (distance) P-C4' energy: -79.777
flat angles C4'-P-C4' energy: -64.438
flat angles P-C4'-P energy: -34.887
tors. eta vs tors. theta energy: -71.321
Dist. restrs. and SS energy: 11.119 (S_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: 417
Temperature: 1.350000
Total energy: -955.112178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.112178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.019770 (E_RNA)
where:
Base-Base interactions energy: -688.263
where: short stacking energy: -276.583
Base-Backbone interact. energy: -1.830
local terms energy: -284.926453
where:
bonds (distance) C4'-P energy: -57.286
bonds (distance) P-C4' energy: -49.193
flat angles C4'-P-C4' energy: -63.038
flat angles P-C4'-P energy: -38.348
tors. eta vs tors. theta energy: -77.060
Dist. restrs. and SS energy: 19.908 (S_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: 418
Temperature: 0.900000
Total energy: -1398.999174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.999174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.464566 (E_RNA)
where:
Base-Base interactions energy: -993.899
where: short stacking energy: -410.923
Base-Backbone interact. energy: -0.663
local terms energy: -405.901968
where:
bonds (distance) C4'-P energy: -66.902
bonds (distance) P-C4' energy: -83.382
flat angles C4'-P-C4' energy: -83.338
flat angles P-C4'-P energy: -56.991
tors. eta vs tors. theta energy: -115.289
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: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1372.592962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.592962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.397994 (E_RNA)
where:
Base-Base interactions energy: -979.590
where: short stacking energy: -400.957
Base-Backbone interact. energy: -2.043
local terms energy: -392.764730
where:
bonds (distance) C4'-P energy: -75.720
bonds (distance) P-C4' energy: -66.992
flat angles C4'-P-C4' energy: -83.791
flat angles P-C4'-P energy: -58.677
tors. eta vs tors. theta energy: -107.585
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: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1306.895369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.895369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.139546 (E_RNA)
where:
Base-Base interactions energy: -931.989
where: short stacking energy: -378.843
Base-Backbone interact. energy: -5.607
local terms energy: -372.543080
where:
bonds (distance) C4'-P energy: -63.363
bonds (distance) P-C4' energy: -66.137
flat angles C4'-P-C4' energy: -86.990
flat angles P-C4'-P energy: -53.307
tors. eta vs tors. theta energy: -102.746
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: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1293.270646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.270646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.560059 (E_RNA)
where:
Base-Base interactions energy: -914.234
where: short stacking energy: -372.122
Base-Backbone interact. energy: -1.753
local terms energy: -379.573149
where:
bonds (distance) C4'-P energy: -63.846
bonds (distance) P-C4' energy: -68.052
flat angles C4'-P-C4' energy: -89.093
flat angles P-C4'-P energy: -58.123
tors. eta vs tors. theta energy: -100.459
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: 5, replica: 2
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1276.270198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.270198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.503510 (E_RNA)
where:
Base-Base interactions energy: -917.490
where: short stacking energy: -367.960
Base-Backbone interact. energy: -0.876
local terms energy: -360.137756
where:
bonds (distance) C4'-P energy: -66.427
bonds (distance) P-C4' energy: -60.372
flat angles C4'-P-C4' energy: -76.958
flat angles P-C4'-P energy: -49.990
tors. eta vs tors. theta energy: -106.392
Dist. restrs. and SS energy: 2.233 (S_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: 418
Temperature: 1.150000
Total energy: -1155.500799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.500799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.207806 (E_RNA)
where:
Base-Base interactions energy: -829.367
where: short stacking energy: -341.797
Base-Backbone interact. energy: -1.672
local terms energy: -332.168657
where:
bonds (distance) C4'-P energy: -67.296
bonds (distance) P-C4' energy: -53.827
flat angles C4'-P-C4' energy: -76.279
flat angles P-C4'-P energy: -41.588
tors. eta vs tors. theta energy: -93.178
Dist. restrs. and SS energy: 7.707 (S_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: 418
Temperature: 1.200000
Total energy: -1124.567583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.567583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.849652 (E_RNA)
where:
Base-Base interactions energy: -788.330
where: short stacking energy: -298.345
Base-Backbone interact. energy: 0.026
local terms energy: -344.545926
where:
bonds (distance) C4'-P energy: -66.800
bonds (distance) P-C4' energy: -67.261
flat angles C4'-P-C4' energy: -78.220
flat angles P-C4'-P energy: -52.499
tors. eta vs tors. theta energy: -79.766
Dist. restrs. and SS energy: 8.282 (S_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: 418
Temperature: 1.250000
Total energy: -1021.487035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.487035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.077621 (E_RNA)
where:
Base-Base interactions energy: -722.503
where: short stacking energy: -283.842
Base-Backbone interact. energy: -0.536
local terms energy: -315.039326
where:
bonds (distance) C4'-P energy: -67.405
bonds (distance) P-C4' energy: -68.083
flat angles C4'-P-C4' energy: -61.518
flat angles P-C4'-P energy: -47.831
tors. eta vs tors. theta energy: -70.201
Dist. restrs. and SS energy: 16.591 (S_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: -1029.327456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.327456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.871410 (E_RNA)
where:
Base-Base interactions energy: -742.033
where: short stacking energy: -287.754
Base-Backbone interact. energy: 4.789
local terms energy: -300.628047
where:
bonds (distance) C4'-P energy: -51.083
bonds (distance) P-C4' energy: -41.246
flat angles C4'-P-C4' energy: -66.717
flat angles P-C4'-P energy: -47.201
tors. eta vs tors. theta energy: -94.381
Dist. restrs. and SS energy: 8.544 (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: 418
Temperature: 1.350000
Total energy: -982.573791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.573791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.121477 (E_RNA)
where:
Base-Base interactions energy: -712.224
where: short stacking energy: -284.236
Base-Backbone interact. energy: 0.083
local terms energy: -282.980611
where:
bonds (distance) C4'-P energy: -68.747
bonds (distance) P-C4' energy: -55.397
flat angles C4'-P-C4' energy: -63.108
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -74.469
Dist. restrs. and SS energy: 12.548 (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: 419
Temperature: 0.900000
Total energy: -1395.996962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.742238 (E_RNA)
where:
Base-Base interactions energy: -993.796
where: short stacking energy: -400.618
Base-Backbone interact. energy: -0.655
local terms energy: -403.291050
where:
bonds (distance) C4'-P energy: -70.853
bonds (distance) P-C4' energy: -73.389
flat angles C4'-P-C4' energy: -89.816
flat angles P-C4'-P energy: -55.762
tors. eta vs tors. theta energy: -113.470
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: 2, replica: 5
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1361.099456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.099456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.572426 (E_RNA)
where:
Base-Base interactions energy: -961.612
where: short stacking energy: -399.249
Base-Backbone interact. energy: -3.794
local terms energy: -398.166431
where:
bonds (distance) C4'-P energy: -73.284
bonds (distance) P-C4' energy: -67.643
flat angles C4'-P-C4' energy: -85.615
flat angles P-C4'-P energy: -59.112
tors. eta vs tors. theta energy: -112.513
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: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1297.756719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.756719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.326794 (E_RNA)
where:
Base-Base interactions energy: -932.307
where: short stacking energy: -390.210
Base-Backbone interact. energy: -2.771
local terms energy: -366.249135
where:
bonds (distance) C4'-P energy: -62.358
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -77.503
flat angles P-C4'-P energy: -55.655
tors. eta vs tors. theta energy: -108.122
Dist. restrs. and SS energy: 3.570 (S_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: 419
Temperature: 1.050000
Total energy: -1276.850512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.850512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.571186 (E_RNA)
where:
Base-Base interactions energy: -910.037
where: short stacking energy: -365.527
Base-Backbone interact. energy: -1.581
local terms energy: -366.953547
where:
bonds (distance) C4'-P energy: -69.512
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -88.537
flat angles P-C4'-P energy: -42.461
tors. eta vs tors. theta energy: -95.249
Dist. restrs. and SS energy: 1.721 (S_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: 419
Temperature: 1.100000
Total energy: -1266.494680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.494680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.492645 (E_RNA)
where:
Base-Base interactions energy: -930.664
where: short stacking energy: -373.944
Base-Backbone interact. energy: -0.024
local terms energy: -338.804866
where:
bonds (distance) C4'-P energy: -48.336
bonds (distance) P-C4' energy: -64.433
flat angles C4'-P-C4' energy: -75.724
flat angles P-C4'-P energy: -45.805
tors. eta vs tors. theta energy: -104.507
Dist. restrs. and SS energy: 2.998 (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: 10
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1160.149327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.149327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.317927 (E_RNA)
where:
Base-Base interactions energy: -833.277
where: short stacking energy: -325.108
Base-Backbone interact. energy: -1.861
local terms energy: -332.179475
where:
bonds (distance) C4'-P energy: -51.151
bonds (distance) P-C4' energy: -62.044
flat angles C4'-P-C4' energy: -74.009
flat angles P-C4'-P energy: -46.790
tors. eta vs tors. theta energy: -98.184
Dist. restrs. and SS energy: 7.169 (S_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: 419
Temperature: 1.200000
Total energy: -1122.870354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.870354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.822940 (E_RNA)
where:
Base-Base interactions energy: -816.423
where: short stacking energy: -303.435
Base-Backbone interact. energy: -0.211
local terms energy: -312.188851
where:
bonds (distance) C4'-P energy: -61.078
bonds (distance) P-C4' energy: -63.166
flat angles C4'-P-C4' energy: -68.681
flat angles P-C4'-P energy: -35.692
tors. eta vs tors. theta energy: -83.573
Dist. restrs. and SS energy: 5.953 (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: 1
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -1063.830895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.830895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.170318 (E_RNA)
where:
Base-Base interactions energy: -747.982
where: short stacking energy: -264.989
Base-Backbone interact. energy: -0.579
local terms energy: -319.609790
where:
bonds (distance) C4'-P energy: -67.051
bonds (distance) P-C4' energy: -56.561
flat angles C4'-P-C4' energy: -70.422
flat angles P-C4'-P energy: -44.297
tors. eta vs tors. theta energy: -81.278
Dist. restrs. and SS energy: 4.339 (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: 9
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -994.907203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.907203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.766470 (E_RNA)
where:
Base-Base interactions energy: -712.303
where: short stacking energy: -296.328
Base-Backbone interact. energy: -2.449
local terms energy: -303.015232
where:
bonds (distance) C4'-P energy: -59.628
bonds (distance) P-C4' energy: -63.543
flat angles C4'-P-C4' energy: -64.208
flat angles P-C4'-P energy: -35.513
tors. eta vs tors. theta energy: -80.122
Dist. restrs. and SS energy: 22.859 (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: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -971.420707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.420707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.946989 (E_RNA)
where:
Base-Base interactions energy: -714.363
where: short stacking energy: -269.526
Base-Backbone interact. energy: -1.689
local terms energy: -278.894628
where:
bonds (distance) C4'-P energy: -52.062
bonds (distance) P-C4' energy: -54.256
flat angles C4'-P-C4' energy: -61.150
flat angles P-C4'-P energy: -40.113
tors. eta vs tors. theta energy: -71.313
Dist. restrs. and SS energy: 23.526 (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: 8
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1401.200275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.200275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.903728 (E_RNA)
where:
Base-Base interactions energy: -992.389
where: short stacking energy: -395.738
Base-Backbone interact. energy: -1.215
local terms energy: -409.299847
where:
bonds (distance) C4'-P energy: -68.472
bonds (distance) P-C4' energy: -70.986
flat angles C4'-P-C4' energy: -88.622
flat angles P-C4'-P energy: -62.631
tors. eta vs tors. theta energy: -118.589
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: 2, replica: 5
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1369.797442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.797442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.787065 (E_RNA)
where:
Base-Base interactions energy: -975.296
where: short stacking energy: -383.664
Base-Backbone interact. energy: 0.783
local terms energy: -397.273369
where:
bonds (distance) C4'-P energy: -79.704
bonds (distance) P-C4' energy: -78.549
flat angles C4'-P-C4' energy: -76.787
flat angles P-C4'-P energy: -52.015
tors. eta vs tors. theta energy: -110.218
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: 3, replica: 4
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1319.175723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.175723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.097285 (E_RNA)
where:
Base-Base interactions energy: -957.126
where: short stacking energy: -382.118
Base-Backbone interact. energy: 0.604
local terms energy: -368.574781
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -70.847
flat angles C4'-P-C4' energy: -81.575
flat angles P-C4'-P energy: -54.031
tors. eta vs tors. theta energy: -106.865
Dist. restrs. and SS energy: 5.922 (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: 7
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1283.697711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.697711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.680541 (E_RNA)
where:
Base-Base interactions energy: -926.284
where: short stacking energy: -362.467
Base-Backbone interact. energy: -0.294
local terms energy: -359.102225
where:
bonds (distance) C4'-P energy: -67.560
bonds (distance) P-C4' energy: -70.899
flat angles C4'-P-C4' energy: -80.113
flat angles P-C4'-P energy: -45.703
tors. eta vs tors. theta energy: -94.826
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: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1242.663850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.663850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.048981 (E_RNA)
where:
Base-Base interactions energy: -889.001
where: short stacking energy: -366.161
Base-Backbone interact. energy: -1.995
local terms energy: -357.053752
where:
bonds (distance) C4'-P energy: -59.968
bonds (distance) P-C4' energy: -65.641
flat angles C4'-P-C4' energy: -65.969
flat angles P-C4'-P energy: -63.419
tors. eta vs tors. theta energy: -102.057
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: 6, replica: 10
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1181.719805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.719805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.838353 (E_RNA)
where:
Base-Base interactions energy: -843.649
where: short stacking energy: -338.697
Base-Backbone interact. energy: 2.706
local terms energy: -354.894871
where:
bonds (distance) C4'-P energy: -61.495
bonds (distance) P-C4' energy: -66.519
flat angles C4'-P-C4' energy: -75.437
flat angles P-C4'-P energy: -55.989
tors. eta vs tors. theta energy: -95.455
Dist. restrs. and SS energy: 14.119 (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: 6
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1099.493046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.493046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.179371 (E_RNA)
where:
Base-Base interactions energy: -829.407
where: short stacking energy: -306.645
Base-Backbone interact. energy: 1.139
local terms energy: -278.911427
where:
bonds (distance) C4'-P energy: -48.757
bonds (distance) P-C4' energy: -58.042
flat angles C4'-P-C4' energy: -63.826
flat angles P-C4'-P energy: -34.367
tors. eta vs tors. theta energy: -73.920
Dist. restrs. and SS energy: 7.686 (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: 1
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -1087.498517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.498517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.805655 (E_RNA)
where:
Base-Base interactions energy: -793.738
where: short stacking energy: -300.183
Base-Backbone interact. energy: -1.336
local terms energy: -303.731894
where:
bonds (distance) C4'-P energy: -50.836
bonds (distance) P-C4' energy: -58.915
flat angles C4'-P-C4' energy: -72.308
flat angles P-C4'-P energy: -38.771
tors. eta vs tors. theta energy: -82.903
Dist. restrs. and SS energy: 11.307 (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: 420
Temperature: 1.300000
Total energy: -1020.097670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.950177 (E_RNA)
where:
Base-Base interactions energy: -703.125
where: short stacking energy: -272.539
Base-Backbone interact. energy: -2.414
local terms energy: -322.411447
where:
bonds (distance) C4'-P energy: -70.915
bonds (distance) P-C4' energy: -63.612
flat angles C4'-P-C4' energy: -71.867
flat angles P-C4'-P energy: -40.993
tors. eta vs tors. theta energy: -75.024
Dist. restrs. and SS energy: 7.853 (S_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: -989.821840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.821840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.009461 (E_RNA)
where:
Base-Base interactions energy: -730.910
where: short stacking energy: -292.693
Base-Backbone interact. energy: 3.707
local terms energy: -276.806678
where:
bonds (distance) C4'-P energy: -67.232
bonds (distance) P-C4' energy: -41.475
flat angles C4'-P-C4' energy: -68.700
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -73.885
Dist. restrs. and SS energy: 14.188 (S_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: 421
Temperature: 0.900000
Total energy: -1404.072755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.072755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.171432 (E_RNA)
where:
Base-Base interactions energy: -991.574
where: short stacking energy: -405.523
Base-Backbone interact. energy: -0.697
local terms energy: -413.899580
where:
bonds (distance) C4'-P energy: -73.886
bonds (distance) P-C4' energy: -76.625
flat angles C4'-P-C4' energy: -87.145
flat angles P-C4'-P energy: -58.875
tors. eta vs tors. theta energy: -117.369
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: 2, replica: 5
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1372.017850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.017850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.265529 (E_RNA)
where:
Base-Base interactions energy: -983.567
where: short stacking energy: -412.023
Base-Backbone interact. energy: -1.983
local terms energy: -387.714833
where:
bonds (distance) C4'-P energy: -57.322
bonds (distance) P-C4' energy: -77.204
flat angles C4'-P-C4' energy: -79.419
flat angles P-C4'-P energy: -54.527
tors. eta vs tors. theta energy: -119.243
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: 3, replica: 4
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1323.741729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.741729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.350393 (E_RNA)
where:
Base-Base interactions energy: -953.434
where: short stacking energy: -382.090
Base-Backbone interact. energy: 0.073
local terms energy: -373.989934
where:
bonds (distance) C4'-P energy: -64.646
bonds (distance) P-C4' energy: -64.653
flat angles C4'-P-C4' energy: -78.046
flat angles P-C4'-P energy: -55.161
tors. eta vs tors. theta energy: -111.485
Dist. restrs. and SS energy: 3.609 (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: 7
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1289.612084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.612084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.439975 (E_RNA)
where:
Base-Base interactions energy: -924.775
where: short stacking energy: -372.684
Base-Backbone interact. energy: -0.331
local terms energy: -366.333563
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -69.149
flat angles C4'-P-C4' energy: -79.341
flat angles P-C4'-P energy: -59.424
tors. eta vs tors. theta energy: -98.153
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: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1248.829843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.829843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.114887 (E_RNA)
where:
Base-Base interactions energy: -901.233
where: short stacking energy: -381.554
Base-Backbone interact. energy: 0.558
local terms energy: -352.439555
where:
bonds (distance) C4'-P energy: -64.559
bonds (distance) P-C4' energy: -68.003
flat angles C4'-P-C4' energy: -68.316
flat angles P-C4'-P energy: -46.708
tors. eta vs tors. theta energy: -104.854
Dist. restrs. and SS energy: 4.285 (S_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: 421
Temperature: 1.150000
Total energy: -1175.414650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.414650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.603795 (E_RNA)
where:
Base-Base interactions energy: -847.206
where: short stacking energy: -342.341
Base-Backbone interact. energy: -0.007
local terms energy: -342.391017
where:
bonds (distance) C4'-P energy: -75.543
bonds (distance) P-C4' energy: -55.918
flat angles C4'-P-C4' energy: -69.589
flat angles P-C4'-P energy: -44.802
tors. eta vs tors. theta energy: -96.540
Dist. restrs. and SS energy: 14.189 (S_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: 421
Temperature: 1.200000
Total energy: -1084.697313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.697313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.595673 (E_RNA)
where:
Base-Base interactions energy: -801.749
where: short stacking energy: -313.809
Base-Backbone interact. energy: -1.906
local terms energy: -290.940823
where:
bonds (distance) C4'-P energy: -54.065
bonds (distance) P-C4' energy: -59.519
flat angles C4'-P-C4' energy: -69.235
flat angles P-C4'-P energy: -35.243
tors. eta vs tors. theta energy: -72.879
Dist. restrs. and SS energy: 9.898 (S_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: 421
Temperature: 1.250000
Total energy: -1100.776416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.776416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.026480 (E_RNA)
where:
Base-Base interactions energy: -805.452
where: short stacking energy: -332.925
Base-Backbone interact. energy: 0.557
local terms energy: -305.131049
where:
bonds (distance) C4'-P energy: -61.895
bonds (distance) P-C4' energy: -46.471
flat angles C4'-P-C4' energy: -65.125
flat angles P-C4'-P energy: -46.155
tors. eta vs tors. theta energy: -85.485
Dist. restrs. and SS energy: 9.250 (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: 3
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -985.022044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.022044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.517383 (E_RNA)
where:
Base-Base interactions energy: -700.425
where: short stacking energy: -286.579
Base-Backbone interact. energy: -1.677
local terms energy: -299.415611
where:
bonds (distance) C4'-P energy: -52.158
bonds (distance) P-C4' energy: -64.092
flat angles C4'-P-C4' energy: -58.978
flat angles P-C4'-P energy: -38.926
tors. eta vs tors. theta energy: -85.261
Dist. restrs. and SS energy: 16.495 (S_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: -1001.097910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.097910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.171293 (E_RNA)
where:
Base-Base interactions energy: -726.486
where: short stacking energy: -296.313
Base-Backbone interact. energy: 0.236
local terms energy: -291.921026
where:
bonds (distance) C4'-P energy: -45.721
bonds (distance) P-C4' energy: -61.828
flat angles C4'-P-C4' energy: -74.565
flat angles P-C4'-P energy: -30.878
tors. eta vs tors. theta energy: -78.929
Dist. restrs. and SS energy: 17.073 (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: 422
Temperature: 0.900000
Total energy: -1394.043160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.043160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.013941 (E_RNA)
where:
Base-Base interactions energy: -984.164
where: short stacking energy: -392.566
Base-Backbone interact. energy: 0.088
local terms energy: -412.937661
where:
bonds (distance) C4'-P energy: -72.800
bonds (distance) P-C4' energy: -72.784
flat angles C4'-P-C4' energy: -86.956
flat angles P-C4'-P energy: -62.323
tors. eta vs tors. theta energy: -118.075
Dist. restrs. and SS energy: 2.971 (S_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: 422
Temperature: 0.950000
Total energy: -1377.368753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.116931 (E_RNA)
where:
Base-Base interactions energy: -986.481
where: short stacking energy: -421.564
Base-Backbone interact. energy: -2.935
local terms energy: -389.700811
where:
bonds (distance) C4'-P energy: -73.129
bonds (distance) P-C4' energy: -73.204
flat angles C4'-P-C4' energy: -82.489
flat angles P-C4'-P energy: -43.191
tors. eta vs tors. theta energy: -117.687
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: 7
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1311.548935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.548935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.863377 (E_RNA)
where:
Base-Base interactions energy: -938.839
where: short stacking energy: -390.100
Base-Backbone interact. energy: -0.929
local terms energy: -375.094802
where:
bonds (distance) C4'-P energy: -65.018
bonds (distance) P-C4' energy: -75.542
flat angles C4'-P-C4' energy: -80.434
flat angles P-C4'-P energy: -47.305
tors. eta vs tors. theta energy: -106.795
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: 4, replica: 4
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1295.807896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.807896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.793216 (E_RNA)
where:
Base-Base interactions energy: -918.523
where: short stacking energy: -365.890
Base-Backbone interact. energy: -0.803
local terms energy: -380.467620
where:
bonds (distance) C4'-P energy: -59.312
bonds (distance) P-C4' energy: -77.667
flat angles C4'-P-C4' energy: -83.329
flat angles P-C4'-P energy: -56.337
tors. eta vs tors. theta energy: -103.823
Dist. restrs. and SS energy: 3.985 (S_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: 422
Temperature: 1.100000
Total energy: -1240.039228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.039228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.804276 (E_RNA)
where:
Base-Base interactions energy: -894.417
where: short stacking energy: -354.473
Base-Backbone interact. energy: 0.827
local terms energy: -348.214107
where:
bonds (distance) C4'-P energy: -67.882
bonds (distance) P-C4' energy: -58.614
flat angles C4'-P-C4' energy: -68.930
flat angles P-C4'-P energy: -56.012
tors. eta vs tors. theta energy: -96.777
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: 6, replica: 10
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1165.945600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.431316 (E_RNA)
where:
Base-Base interactions energy: -840.640
where: short stacking energy: -343.066
Base-Backbone interact. energy: -0.273
local terms energy: -336.518193
where:
bonds (distance) C4'-P energy: -58.004
bonds (distance) P-C4' energy: -63.989
flat angles C4'-P-C4' energy: -74.362
flat angles P-C4'-P energy: -45.186
tors. eta vs tors. theta energy: -94.978
Dist. restrs. and SS energy: 11.486 (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: 1
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1117.442864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.442864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.519248 (E_RNA)
where:
Base-Base interactions energy: -793.391
where: short stacking energy: -315.961
Base-Backbone interact. energy: 1.110
local terms energy: -332.238255
where:
bonds (distance) C4'-P energy: -66.556
bonds (distance) P-C4' energy: -68.291
flat angles C4'-P-C4' energy: -69.931
flat angles P-C4'-P energy: -47.029
tors. eta vs tors. theta energy: -80.431
Dist. restrs. and SS energy: 7.076 (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: 6
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1076.144338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.144338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.335295 (E_RNA)
where:
Base-Base interactions energy: -796.922
where: short stacking energy: -299.795
Base-Backbone interact. energy: -0.836
local terms energy: -290.577622
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -65.447
flat angles C4'-P-C4' energy: -50.916
flat angles P-C4'-P energy: -42.172
tors. eta vs tors. theta energy: -73.426
Dist. restrs. and SS energy: 12.191 (S_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: 422
Temperature: 1.300000
Total energy: -1010.760415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.760415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.803845 (E_RNA)
where:
Base-Base interactions energy: -714.636
where: short stacking energy: -278.587
Base-Backbone interact. energy: -1.231
local terms energy: -314.937338
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -63.919
flat angles C4'-P-C4' energy: -67.963
flat angles P-C4'-P energy: -43.315
tors. eta vs tors. theta energy: -81.988
Dist. restrs. and SS energy: 20.043 (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: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -961.731373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.731373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.488609 (E_RNA)
where:
Base-Base interactions energy: -687.221
where: short stacking energy: -274.807
Base-Backbone interact. energy: 1.225
local terms energy: -293.492158
where:
bonds (distance) C4'-P energy: -62.601
bonds (distance) P-C4' energy: -68.176
flat angles C4'-P-C4' energy: -61.804
flat angles P-C4'-P energy: -28.712
tors. eta vs tors. theta energy: -72.201
Dist. restrs. and SS energy: 17.757 (S_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: 423
Temperature: 0.900000
Total energy: -1401.697173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.697173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.507602 (E_RNA)
where:
Base-Base interactions energy: -1011.502
where: short stacking energy: -435.166
Base-Backbone interact. energy: -0.923
local terms energy: -393.082385
where:
bonds (distance) C4'-P energy: -70.695
bonds (distance) P-C4' energy: -67.830
flat angles C4'-P-C4' energy: -84.082
flat angles P-C4'-P energy: -52.905
tors. eta vs tors. theta energy: -117.571
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: 2, replica: 5
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1354.240306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.240306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.815204 (E_RNA)
where:
Base-Base interactions energy: -978.466
where: short stacking energy: -408.159
Base-Backbone interact. energy: -0.226
local terms energy: -377.123167
where:
bonds (distance) C4'-P energy: -64.716
bonds (distance) P-C4' energy: -61.639
flat angles C4'-P-C4' energy: -78.909
flat angles P-C4'-P energy: -59.193
tors. eta vs tors. theta energy: -112.666
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: 3, replica: 7
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1319.653476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.653476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.967947 (E_RNA)
where:
Base-Base interactions energy: -950.728
where: short stacking energy: -379.940
Base-Backbone interact. energy: 4.115
local terms energy: -376.355245
where:
bonds (distance) C4'-P energy: -60.150
bonds (distance) P-C4' energy: -73.219
flat angles C4'-P-C4' energy: -79.637
flat angles P-C4'-P energy: -58.224
tors. eta vs tors. theta energy: -105.126
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: 4, replica: 2
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1283.533074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.533074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.914216 (E_RNA)
where:
Base-Base interactions energy: -920.038
where: short stacking energy: -371.330
Base-Backbone interact. energy: -0.923
local terms energy: -364.953110
where:
bonds (distance) C4'-P energy: -65.173
bonds (distance) P-C4' energy: -72.801
flat angles C4'-P-C4' energy: -68.012
flat angles P-C4'-P energy: -55.029
tors. eta vs tors. theta energy: -103.938
Dist. restrs. and SS energy: 2.381 (S_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: 423
Temperature: 1.100000
Total energy: -1269.439069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.439069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.470195 (E_RNA)
where:
Base-Base interactions energy: -915.600
where: short stacking energy: -370.575
Base-Backbone interact. energy: -2.074
local terms energy: -357.796181
where:
bonds (distance) C4'-P energy: -70.715
bonds (distance) P-C4' energy: -49.805
flat angles C4'-P-C4' energy: -75.909
flat angles P-C4'-P energy: -59.462
tors. eta vs tors. theta energy: -101.906
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: 6, replica: 10
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1192.090982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.090982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.678711 (E_RNA)
where:
Base-Base interactions energy: -842.125
where: short stacking energy: -345.669
Base-Backbone interact. energy: -1.958
local terms energy: -361.596212
where:
bonds (distance) C4'-P energy: -71.307
bonds (distance) P-C4' energy: -69.022
flat angles C4'-P-C4' energy: -73.542
flat angles P-C4'-P energy: -46.081
tors. eta vs tors. theta energy: -101.645
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: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -1126.384748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.384748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.913137 (E_RNA)
where:
Base-Base interactions energy: -808.684
where: short stacking energy: -318.294
Base-Backbone interact. energy: -0.422
local terms energy: -323.807294
where:
bonds (distance) C4'-P energy: -64.870
bonds (distance) P-C4' energy: -61.435
flat angles C4'-P-C4' energy: -75.495
flat angles P-C4'-P energy: -36.516
tors. eta vs tors. theta energy: -85.491
Dist. restrs. and SS energy: 6.528 (S_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: 423
Temperature: 1.250000
Total energy: -1091.608015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.608015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.823294 (E_RNA)
where:
Base-Base interactions energy: -808.085
where: short stacking energy: -320.467
Base-Backbone interact. energy: 3.420
local terms energy: -296.158568
where:
bonds (distance) C4'-P energy: -66.412
bonds (distance) P-C4' energy: -46.521
flat angles C4'-P-C4' energy: -68.982
flat angles P-C4'-P energy: -33.692
tors. eta vs tors. theta energy: -80.552
Dist. restrs. and SS energy: 9.215 (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: 9
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -997.838995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.838995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.811280 (E_RNA)
where:
Base-Base interactions energy: -710.120
where: short stacking energy: -297.510
Base-Backbone interact. energy: -2.214
local terms energy: -305.477350
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -51.518
flat angles C4'-P-C4' energy: -68.605
flat angles P-C4'-P energy: -40.779
tors. eta vs tors. theta energy: -80.806
Dist. restrs. and SS energy: 19.972 (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: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -982.435743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.435743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.141818 (E_RNA)
where:
Base-Base interactions energy: -691.948
where: short stacking energy: -288.310
Base-Backbone interact. energy: -0.032
local terms energy: -307.161542
where:
bonds (distance) C4'-P energy: -40.191
bonds (distance) P-C4' energy: -62.265
flat angles C4'-P-C4' energy: -68.762
flat angles P-C4'-P energy: -50.293
tors. eta vs tors. theta energy: -85.651
Dist. restrs. and SS energy: 16.706 (S_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: 424
Temperature: 0.900000
Total energy: -1397.065662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.065662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.122976 (E_RNA)
where:
Base-Base interactions energy: -996.423
where: short stacking energy: -404.494
Base-Backbone interact. energy: -0.987
local terms energy: -401.713009
where:
bonds (distance) C4'-P energy: -67.738
bonds (distance) P-C4' energy: -71.716
flat angles C4'-P-C4' energy: -83.663
flat angles P-C4'-P energy: -60.369
tors. eta vs tors. theta energy: -118.227
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: 2, replica: 5
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1386.386373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.386373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.983339 (E_RNA)
where:
Base-Base interactions energy: -981.274
where: short stacking energy: -407.370
Base-Backbone interact. energy: -0.559
local terms energy: -406.150729
where:
bonds (distance) C4'-P energy: -76.828
bonds (distance) P-C4' energy: -75.487
flat angles C4'-P-C4' energy: -83.139
flat angles P-C4'-P energy: -53.080
tors. eta vs tors. theta energy: -117.616
Dist. restrs. and SS energy: 1.597 (S_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: 424
Temperature: 1.000000
Total energy: -1333.714190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.714190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.184000 (E_RNA)
where:
Base-Base interactions energy: -951.217
where: short stacking energy: -386.514
Base-Backbone interact. energy: 3.288
local terms energy: -387.255001
where:
bonds (distance) C4'-P energy: -59.660
bonds (distance) P-C4' energy: -69.015
flat angles C4'-P-C4' energy: -85.702
flat angles P-C4'-P energy: -59.954
tors. eta vs tors. theta energy: -112.924
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: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1279.900453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.900453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.622740 (E_RNA)
where:
Base-Base interactions energy: -927.163
where: short stacking energy: -369.999
Base-Backbone interact. energy: -1.195
local terms energy: -355.265428
where:
bonds (distance) C4'-P energy: -64.055
bonds (distance) P-C4' energy: -66.393
flat angles C4'-P-C4' energy: -74.542
flat angles P-C4'-P energy: -50.984
tors. eta vs tors. theta energy: -99.292
Dist. restrs. and SS energy: 3.722 (S_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: 424
Temperature: 1.100000
Total energy: -1253.166999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.166999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.738906 (E_RNA)
where:
Base-Base interactions energy: -904.753
where: short stacking energy: -353.887
Base-Backbone interact. energy: 1.106
local terms energy: -353.091589
where:
bonds (distance) C4'-P energy: -66.595
bonds (distance) P-C4' energy: -57.793
flat angles C4'-P-C4' energy: -78.678
flat angles P-C4'-P energy: -47.593
tors. eta vs tors. theta energy: -102.433
Dist. restrs. and SS energy: 3.572 (S_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: 424
Temperature: 1.150000
Total energy: -1172.520066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.520066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.367621 (E_RNA)
where:
Base-Base interactions energy: -833.881
where: short stacking energy: -334.145
Base-Backbone interact. energy: -0.046
local terms energy: -353.440713
where:
bonds (distance) C4'-P energy: -61.422
bonds (distance) P-C4' energy: -56.492
flat angles C4'-P-C4' energy: -81.678
flat angles P-C4'-P energy: -48.257
tors. eta vs tors. theta energy: -105.592
Dist. restrs. and SS energy: 14.848 (S_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: -1125.924865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.924865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.516872 (E_RNA)
where:
Base-Base interactions energy: -810.804
where: short stacking energy: -337.562
Base-Backbone interact. energy: -1.763
local terms energy: -318.949599
where:
bonds (distance) C4'-P energy: -64.743
bonds (distance) P-C4' energy: -63.422
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -34.433
tors. eta vs tors. theta energy: -88.189
Dist. restrs. and SS energy: 5.592 (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: 6
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1082.197839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.197839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.486249 (E_RNA)
where:
Base-Base interactions energy: -798.850
where: short stacking energy: -309.877
Base-Backbone interact. energy: -0.023
local terms energy: -288.613322
where:
bonds (distance) C4'-P energy: -60.006
bonds (distance) P-C4' energy: -47.654
flat angles C4'-P-C4' energy: -64.175
flat angles P-C4'-P energy: -34.652
tors. eta vs tors. theta energy: -82.126
Dist. restrs. and SS energy: 5.288 (S_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: 424
Temperature: 1.300000
Total energy: -984.289577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.289577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.286163 (E_RNA)
where:
Base-Base interactions energy: -709.674
where: short stacking energy: -258.459
Base-Backbone interact. energy: 4.038
local terms energy: -289.650632
where:
bonds (distance) C4'-P energy: -55.050
bonds (distance) P-C4' energy: -54.640
flat angles C4'-P-C4' energy: -70.061
flat angles P-C4'-P energy: -36.999
tors. eta vs tors. theta energy: -72.900
Dist. restrs. and SS energy: 10.997 (S_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: -955.710043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.710043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.792623 (E_RNA)
where:
Base-Base interactions energy: -685.552
where: short stacking energy: -277.096
Base-Backbone interact. energy: -0.116
local terms energy: -296.125518
where:
bonds (distance) C4'-P energy: -51.361
bonds (distance) P-C4' energy: -62.988
flat angles C4'-P-C4' energy: -71.396
flat angles P-C4'-P energy: -42.506
tors. eta vs tors. theta energy: -67.874
Dist. restrs. and SS energy: 26.083 (S_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: 425
Temperature: 0.900000
Total energy: -1398.866897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.866897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.245016 (E_RNA)
where:
Base-Base interactions energy: -1001.643
where: short stacking energy: -419.390
Base-Backbone interact. energy: -1.409
local terms energy: -399.192281
where:
bonds (distance) C4'-P energy: -76.858
bonds (distance) P-C4' energy: -66.805
flat angles C4'-P-C4' energy: -83.610
flat angles P-C4'-P energy: -54.049
tors. eta vs tors. theta energy: -117.869
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: 2, replica: 5
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1358.367405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.367405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.160867 (E_RNA)
where:
Base-Base interactions energy: -980.285
where: short stacking energy: -405.447
Base-Backbone interact. energy: -0.717
local terms energy: -379.159341
where:
bonds (distance) C4'-P energy: -71.529
bonds (distance) P-C4' energy: -69.419
flat angles C4'-P-C4' energy: -75.754
flat angles P-C4'-P energy: -48.681
tors. eta vs tors. theta energy: -113.776
Dist. restrs. and SS energy: 1.793 (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: 7
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1304.155853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.155853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.714692 (E_RNA)
where:
Base-Base interactions energy: -932.688
where: short stacking energy: -366.842
Base-Backbone interact. energy: 0.715
local terms energy: -374.742099
where:
bonds (distance) C4'-P energy: -71.419
bonds (distance) P-C4' energy: -54.736
flat angles C4'-P-C4' energy: -83.093
flat angles P-C4'-P energy: -57.915
tors. eta vs tors. theta energy: -107.580
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: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1281.390509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.390509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.219810 (E_RNA)
where:
Base-Base interactions energy: -937.576
where: short stacking energy: -373.184
Base-Backbone interact. energy: -0.213
local terms energy: -346.430194
where:
bonds (distance) C4'-P energy: -62.374
bonds (distance) P-C4' energy: -65.854
flat angles C4'-P-C4' energy: -62.473
flat angles P-C4'-P energy: -51.786
tors. eta vs tors. theta energy: -103.943
Dist. restrs. and SS energy: 2.829 (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: 4
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1245.791350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.604424 (E_RNA)
where:
Base-Base interactions energy: -907.087
where: short stacking energy: -347.170
Base-Backbone interact. energy: -0.990
local terms energy: -344.527450
where:
bonds (distance) C4'-P energy: -60.241
bonds (distance) P-C4' energy: -67.117
flat angles C4'-P-C4' energy: -79.175
flat angles P-C4'-P energy: -48.442
tors. eta vs tors. theta energy: -89.553
Dist. restrs. and SS energy: 6.813 (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: 10
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1191.071903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.071903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.681081 (E_RNA)
where:
Base-Base interactions energy: -828.023
where: short stacking energy: -331.659
Base-Backbone interact. energy: -2.052
local terms energy: -369.606347
where:
bonds (distance) C4'-P energy: -61.242
bonds (distance) P-C4' energy: -72.331
flat angles C4'-P-C4' energy: -79.636
flat angles P-C4'-P energy: -61.644
tors. eta vs tors. theta energy: -94.754
Dist. restrs. and SS energy: 8.609 (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: 1
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -1127.980223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.980223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.095799 (E_RNA)
where:
Base-Base interactions energy: -820.359
where: short stacking energy: -327.966
Base-Backbone interact. energy: -1.573
local terms energy: -311.163895
where:
bonds (distance) C4'-P energy: -58.103
bonds (distance) P-C4' energy: -53.635
flat angles C4'-P-C4' energy: -63.551
flat angles P-C4'-P energy: -40.503
tors. eta vs tors. theta energy: -95.372
Dist. restrs. and SS energy: 5.116 (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: 6
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -1077.379824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.379824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.353633 (E_RNA)
where:
Base-Base interactions energy: -793.578
where: short stacking energy: -325.353
Base-Backbone interact. energy: -0.237
local terms energy: -295.539022
where:
bonds (distance) C4'-P energy: -55.982
bonds (distance) P-C4' energy: -55.759
flat angles C4'-P-C4' energy: -58.527
flat angles P-C4'-P energy: -36.249
tors. eta vs tors. theta energy: -89.022
Dist. restrs. and SS energy: 11.974 (S_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: 425
Temperature: 1.300000
Total energy: -993.443174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.443174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.642723 (E_RNA)
where:
Base-Base interactions energy: -693.239
where: short stacking energy: -264.613
Base-Backbone interact. energy: -0.518
local terms energy: -312.885883
where:
bonds (distance) C4'-P energy: -60.314
bonds (distance) P-C4' energy: -66.343
flat angles C4'-P-C4' energy: -73.162
flat angles P-C4'-P energy: -45.781
tors. eta vs tors. theta energy: -67.287
Dist. restrs. and SS energy: 13.200 (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: 9
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -977.413192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.413192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.234593 (E_RNA)
where:
Base-Base interactions energy: -698.958
where: short stacking energy: -262.701
Base-Backbone interact. energy: -0.629
local terms energy: -290.647060
where:
bonds (distance) C4'-P energy: -58.133
bonds (distance) P-C4' energy: -69.493
flat angles C4'-P-C4' energy: -62.735
flat angles P-C4'-P energy: -34.910
tors. eta vs tors. theta energy: -65.376
Dist. restrs. and SS energy: 12.821 (S_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: 426
Temperature: 0.900000
Total energy: -1391.889397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.889397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.444874 (E_RNA)
where:
Base-Base interactions energy: -1003.639
where: short stacking energy: -417.647
Base-Backbone interact. energy: -1.857
local terms energy: -389.949475
where:
bonds (distance) C4'-P energy: -71.103
bonds (distance) P-C4' energy: -58.221
flat angles C4'-P-C4' energy: -79.017
flat angles P-C4'-P energy: -63.018
tors. eta vs tors. theta energy: -118.591
Dist. restrs. and SS energy: 3.555 (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: 426
Temperature: 0.950000
Total energy: -1389.639159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.639159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.667652 (E_RNA)
where:
Base-Base interactions energy: -988.993
where: short stacking energy: -406.012
Base-Backbone interact. energy: -0.851
local terms energy: -401.823996
where:
bonds (distance) C4'-P energy: -65.380
bonds (distance) P-C4' energy: -78.678
flat angles C4'-P-C4' energy: -78.136
flat angles P-C4'-P energy: -63.795
tors. eta vs tors. theta energy: -115.835
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: 3, replica: 7
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1297.622203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.622203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.207147 (E_RNA)
where:
Base-Base interactions energy: -943.631
where: short stacking energy: -365.942
Base-Backbone interact. energy: -3.879
local terms energy: -352.697743
where:
bonds (distance) C4'-P energy: -50.093
bonds (distance) P-C4' energy: -66.264
flat angles C4'-P-C4' energy: -75.574
flat angles P-C4'-P energy: -56.123
tors. eta vs tors. theta energy: -104.643
Dist. restrs. and SS energy: 2.585 (S_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: 426
Temperature: 1.050000
Total energy: -1286.206009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.206009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.283348 (E_RNA)
where:
Base-Base interactions energy: -921.846
where: short stacking energy: -375.950
Base-Backbone interact. energy: -0.859
local terms energy: -364.578386
where:
bonds (distance) C4'-P energy: -73.792
bonds (distance) P-C4' energy: -63.081
flat angles C4'-P-C4' energy: -72.576
flat angles P-C4'-P energy: -55.447
tors. eta vs tors. theta energy: -99.682
Dist. restrs. and SS energy: 1.077 (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: 10
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1216.109267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.109267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.007093 (E_RNA)
where:
Base-Base interactions energy: -856.149
where: short stacking energy: -333.718
Base-Backbone interact. energy: 0.692
local terms energy: -365.550129
where:
bonds (distance) C4'-P energy: -63.109
bonds (distance) P-C4' energy: -68.278
flat angles C4'-P-C4' energy: -71.955
flat angles P-C4'-P energy: -62.538
tors. eta vs tors. theta energy: -99.670
Dist. restrs. and SS energy: 4.898 (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: 426
Temperature: 1.150000
Total energy: -1204.437040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.437040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.536574 (E_RNA)
where:
Base-Base interactions energy: -895.735
where: short stacking energy: -341.650
Base-Backbone interact. energy: -1.697
local terms energy: -311.104561
where:
bonds (distance) C4'-P energy: -54.545
bonds (distance) P-C4' energy: -55.556
flat angles C4'-P-C4' energy: -73.217
flat angles P-C4'-P energy: -37.055
tors. eta vs tors. theta energy: -90.731
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: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -1109.583335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.583335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.129993 (E_RNA)
where:
Base-Base interactions energy: -803.449
where: short stacking energy: -313.564
Base-Backbone interact. energy: 0.926
local terms energy: -316.607080
where:
bonds (distance) C4'-P energy: -57.545
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -64.376
flat angles P-C4'-P energy: -42.258
tors. eta vs tors. theta energy: -86.870
Dist. restrs. and SS energy: 9.547 (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: 1
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -1094.411122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.411122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.682620 (E_RNA)
where:
Base-Base interactions energy: -773.406
where: short stacking energy: -294.455
Base-Backbone interact. energy: 4.129
local terms energy: -329.405214
where:
bonds (distance) C4'-P energy: -65.275
bonds (distance) P-C4' energy: -62.637
flat angles C4'-P-C4' energy: -69.400
flat angles P-C4'-P energy: -55.712
tors. eta vs tors. theta energy: -76.381
Dist. restrs. and SS energy: 4.271 (S_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: 426
Temperature: 1.300000
Total energy: -992.601704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.601704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.057428 (E_RNA)
where:
Base-Base interactions energy: -690.089
where: short stacking energy: -269.700
Base-Backbone interact. energy: -2.388
local terms energy: -310.580244
where:
bonds (distance) C4'-P energy: -65.996
bonds (distance) P-C4' energy: -61.000
flat angles C4'-P-C4' energy: -70.439
flat angles P-C4'-P energy: -48.478
tors. eta vs tors. theta energy: -64.666
Dist. restrs. and SS energy: 10.456 (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: 9
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -1008.231827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.231827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.145678 (E_RNA)
where:
Base-Base interactions energy: -718.686
where: short stacking energy: -282.763
Base-Backbone interact. energy: -1.842
local terms energy: -296.617844
where:
bonds (distance) C4'-P energy: -61.492
bonds (distance) P-C4' energy: -70.866
flat angles C4'-P-C4' energy: -45.115
flat angles P-C4'-P energy: -33.851
tors. eta vs tors. theta energy: -85.292
Dist. restrs. and SS energy: 8.914 (S_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: 427
Temperature: 0.900000
Total energy: -1397.024411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.024411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.867456 (E_RNA)
where:
Base-Base interactions energy: -1002.558
where: short stacking energy: -412.772
Base-Backbone interact. energy: -2.913
local terms energy: -394.396198
where:
bonds (distance) C4'-P energy: -75.750
bonds (distance) P-C4' energy: -75.672
flat angles C4'-P-C4' energy: -79.801
flat angles P-C4'-P energy: -46.795
tors. eta vs tors. theta energy: -116.379
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: 2, replica: 5
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1376.508424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.508424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.715057 (E_RNA)
where:
Base-Base interactions energy: -985.640
where: short stacking energy: -387.711
Base-Backbone interact. energy: 0.897
local terms energy: -392.972464
where:
bonds (distance) C4'-P energy: -68.706
bonds (distance) P-C4' energy: -68.679
flat angles C4'-P-C4' energy: -82.759
flat angles P-C4'-P energy: -56.358
tors. eta vs tors. theta energy: -116.470
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: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1319.057424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.057424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.351364 (E_RNA)
where:
Base-Base interactions energy: -940.232
where: short stacking energy: -382.997
Base-Backbone interact. energy: -0.876
local terms energy: -379.243199
where:
bonds (distance) C4'-P energy: -60.193
bonds (distance) P-C4' energy: -73.029
flat angles C4'-P-C4' energy: -76.639
flat angles P-C4'-P energy: -57.631
tors. eta vs tors. theta energy: -111.751
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: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1281.429543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.429543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.678710 (E_RNA)
where:
Base-Base interactions energy: -912.984
where: short stacking energy: -362.380
Base-Backbone interact. energy: -1.690
local terms energy: -369.004951
where:
bonds (distance) C4'-P energy: -73.049
bonds (distance) P-C4' energy: -65.637
flat angles C4'-P-C4' energy: -80.968
flat angles P-C4'-P energy: -52.736
tors. eta vs tors. theta energy: -96.616
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: 10
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1226.894356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.894356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.707060 (E_RNA)
where:
Base-Base interactions energy: -892.862
where: short stacking energy: -363.765
Base-Backbone interact. energy: 0.731
local terms energy: -338.576023
where:
bonds (distance) C4'-P energy: -65.432
bonds (distance) P-C4' energy: -62.578
flat angles C4'-P-C4' energy: -69.643
flat angles P-C4'-P energy: -43.002
tors. eta vs tors. theta energy: -97.921
Dist. restrs. and SS energy: 3.813 (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: 4
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1235.761093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.761093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.309301 (E_RNA)
where:
Base-Base interactions energy: -910.076
where: short stacking energy: -350.149
Base-Backbone interact. energy: -1.223
local terms energy: -333.010220
where:
bonds (distance) C4'-P energy: -46.457
bonds (distance) P-C4' energy: -69.200
flat angles C4'-P-C4' energy: -74.557
flat angles P-C4'-P energy: -45.243
tors. eta vs tors. theta energy: -97.554
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: 7, replica: 6
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1113.077918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.077918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.932333 (E_RNA)
where:
Base-Base interactions energy: -811.854
where: short stacking energy: -324.758
Base-Backbone interact. energy: 0.602
local terms energy: -311.680801
where:
bonds (distance) C4'-P energy: -55.759
bonds (distance) P-C4' energy: -63.235
flat angles C4'-P-C4' energy: -72.537
flat angles P-C4'-P energy: -40.220
tors. eta vs tors. theta energy: -79.930
Dist. restrs. and SS energy: 9.854 (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: 1
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -1085.375399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.375399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.112222 (E_RNA)
where:
Base-Base interactions energy: -781.160
where: short stacking energy: -307.702
Base-Backbone interact. energy: -1.703
local terms energy: -311.249787
where:
bonds (distance) C4'-P energy: -58.303
bonds (distance) P-C4' energy: -65.213
flat angles C4'-P-C4' energy: -63.370
flat angles P-C4'-P energy: -41.985
tors. eta vs tors. theta energy: -82.378
Dist. restrs. and SS energy: 8.737 (S_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: 427
Temperature: 1.300000
Total energy: -979.180504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.180504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.331149 (E_RNA)
where:
Base-Base interactions energy: -708.449
where: short stacking energy: -271.375
Base-Backbone interact. energy: -2.370
local terms energy: -283.511939
where:
bonds (distance) C4'-P energy: -51.459
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -64.340
flat angles P-C4'-P energy: -34.604
tors. eta vs tors. theta energy: -72.758
Dist. restrs. and SS energy: 15.151 (S_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: -993.941314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.258190 (E_RNA)
where:
Base-Base interactions energy: -698.695
where: short stacking energy: -274.688
Base-Backbone interact. energy: 0.332
local terms energy: -313.894766
where:
bonds (distance) C4'-P energy: -53.272
bonds (distance) P-C4' energy: -66.141
flat angles C4'-P-C4' energy: -75.776
flat angles P-C4'-P energy: -42.101
tors. eta vs tors. theta energy: -76.605
Dist. restrs. and SS energy: 18.317 (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: 8
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1397.572753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.572753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.088844 (E_RNA)
where:
Base-Base interactions energy: -983.365
where: short stacking energy: -405.800
Base-Backbone interact. energy: -0.539
local terms energy: -417.184882
where:
bonds (distance) C4'-P energy: -69.930
bonds (distance) P-C4' energy: -79.827
flat angles C4'-P-C4' energy: -87.655
flat angles P-C4'-P energy: -64.322
tors. eta vs tors. theta energy: -115.451
Dist. restrs. and SS energy: 3.516 (S_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: -1385.408930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.408930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.288850 (E_RNA)
where:
Base-Base interactions energy: -1004.576
where: short stacking energy: -407.338
Base-Backbone interact. energy: 0.242
local terms energy: -381.955012
where:
bonds (distance) C4'-P energy: -58.280
bonds (distance) P-C4' energy: -58.659
flat angles C4'-P-C4' energy: -84.760
flat angles P-C4'-P energy: -61.865
tors. eta vs tors. theta energy: -118.391
Dist. restrs. and SS energy: 0.880 (S_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: -1283.753070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.753070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.731573 (E_RNA)
where:
Base-Base interactions energy: -924.032
where: short stacking energy: -378.734
Base-Backbone interact. energy: -1.399
local terms energy: -361.300192
where:
bonds (distance) C4'-P energy: -61.202
bonds (distance) P-C4' energy: -71.209
flat angles C4'-P-C4' energy: -78.214
flat angles P-C4'-P energy: -55.453
tors. eta vs tors. theta energy: -95.222
Dist. restrs. and SS energy: 2.979 (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: 2
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1298.354572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.354572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.455217 (E_RNA)
where:
Base-Base interactions energy: -925.778
where: short stacking energy: -374.091
Base-Backbone interact. energy: -0.892
local terms energy: -373.784818
where:
bonds (distance) C4'-P energy: -62.935
bonds (distance) P-C4' energy: -71.272
flat angles C4'-P-C4' energy: -75.959
flat angles P-C4'-P energy: -53.443
tors. eta vs tors. theta energy: -110.175
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: 5, replica: 10
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1200.148512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.148512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.079601 (E_RNA)
where:
Base-Base interactions energy: -872.808
where: short stacking energy: -334.265
Base-Backbone interact. energy: -1.327
local terms energy: -330.943762
where:
bonds (distance) C4'-P energy: -67.734
bonds (distance) P-C4' energy: -65.465
flat angles C4'-P-C4' energy: -72.763
flat angles P-C4'-P energy: -39.208
tors. eta vs tors. theta energy: -85.774
Dist. restrs. and SS energy: 4.931 (S_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: 428
Temperature: 1.150000
Total energy: -1242.588489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.588489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.077487 (E_RNA)
where:
Base-Base interactions energy: -914.310
where: short stacking energy: -355.164
Base-Backbone interact. energy: -1.894
local terms energy: -329.873612
where:
bonds (distance) C4'-P energy: -54.005
bonds (distance) P-C4' energy: -49.097
flat angles C4'-P-C4' energy: -82.629
flat angles P-C4'-P energy: -47.344
tors. eta vs tors. theta energy: -96.799
Dist. restrs. and SS energy: 3.489 (S_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: 428
Temperature: 1.200000
Total energy: -1115.032050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.032050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.695651 (E_RNA)
where:
Base-Base interactions energy: -787.877
where: short stacking energy: -312.099
Base-Backbone interact. energy: -0.635
local terms energy: -329.183571
where:
bonds (distance) C4'-P energy: -69.146
bonds (distance) P-C4' energy: -64.822
flat angles C4'-P-C4' energy: -63.438
flat angles P-C4'-P energy: -43.037
tors. eta vs tors. theta energy: -88.741
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: 8, replica: 6
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1090.119648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.146998 (E_RNA)
where:
Base-Base interactions energy: -800.243
where: short stacking energy: -323.672
Base-Backbone interact. energy: -2.300
local terms energy: -301.604305
where:
bonds (distance) C4'-P energy: -47.152
bonds (distance) P-C4' energy: -75.675
flat angles C4'-P-C4' energy: -64.098
flat angles P-C4'-P energy: -34.402
tors. eta vs tors. theta energy: -80.277
Dist. restrs. and SS energy: 14.027 (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: 3
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -977.895453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.737476 (E_RNA)
where:
Base-Base interactions energy: -691.144
where: short stacking energy: -270.803
Base-Backbone interact. energy: -1.937
local terms energy: -303.656520
where:
bonds (distance) C4'-P energy: -50.624
bonds (distance) P-C4' energy: -62.490
flat angles C4'-P-C4' energy: -72.192
flat angles P-C4'-P energy: -38.335
tors. eta vs tors. theta energy: -80.015
Dist. restrs. and SS energy: 18.842 (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: 428
Temperature: 1.350000
Total energy: -993.477670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.477670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.282494 (E_RNA)
where:
Base-Base interactions energy: -704.018
where: short stacking energy: -295.189
Base-Backbone interact. energy: 4.228
local terms energy: -311.493117
where:
bonds (distance) C4'-P energy: -51.872
bonds (distance) P-C4' energy: -53.035
flat angles C4'-P-C4' energy: -75.010
flat angles P-C4'-P energy: -45.183
tors. eta vs tors. theta energy: -86.393
Dist. restrs. and SS energy: 17.805 (S_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: 429
Temperature: 0.900000
Total energy: -1398.055533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.055533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.012707 (E_RNA)
where:
Base-Base interactions energy: -1006.559
where: short stacking energy: -419.847
Base-Backbone interact. energy: -1.062
local terms energy: -393.391783
where:
bonds (distance) C4'-P energy: -71.365
bonds (distance) P-C4' energy: -69.082
flat angles C4'-P-C4' energy: -80.961
flat angles P-C4'-P energy: -58.362
tors. eta vs tors. theta energy: -113.623
Dist. restrs. and SS energy: 2.957 (S_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: -1353.552688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.552688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.375596 (E_RNA)
where:
Base-Base interactions energy: -969.923
where: short stacking energy: -395.322
Base-Backbone interact. energy: -1.732
local terms energy: -384.721363
where:
bonds (distance) C4'-P energy: -69.369
bonds (distance) P-C4' energy: -58.112
flat angles C4'-P-C4' energy: -81.592
flat angles P-C4'-P energy: -62.411
tors. eta vs tors. theta energy: -113.237
Dist. restrs. and SS energy: 2.823 (S_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: -1278.703933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.703933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.153743 (E_RNA)
where:
Base-Base interactions energy: -916.604
where: short stacking energy: -371.065
Base-Backbone interact. energy: -2.828
local terms energy: -360.721669
where:
bonds (distance) C4'-P energy: -68.776
bonds (distance) P-C4' energy: -67.865
flat angles C4'-P-C4' energy: -77.152
flat angles P-C4'-P energy: -42.849
tors. eta vs tors. theta energy: -104.080
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: 2
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1274.916770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.916770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.376812 (E_RNA)
where:
Base-Base interactions energy: -915.215
where: short stacking energy: -387.557
Base-Backbone interact. energy: 0.239
local terms energy: -365.399879
where:
bonds (distance) C4'-P energy: -65.526
bonds (distance) P-C4' energy: -74.727
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -44.053
tors. eta vs tors. theta energy: -106.628
Dist. restrs. and SS energy: 5.460 (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: 10
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1218.535669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.535669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.037346 (E_RNA)
where:
Base-Base interactions energy: -878.892
where: short stacking energy: -354.555
Base-Backbone interact. energy: -0.952
local terms energy: -343.193153
where:
bonds (distance) C4'-P energy: -60.929
bonds (distance) P-C4' energy: -61.416
flat angles C4'-P-C4' energy: -69.742
flat angles P-C4'-P energy: -54.923
tors. eta vs tors. theta energy: -96.183
Dist. restrs. and SS energy: 4.502 (S_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: 429
Temperature: 1.150000
Total energy: -1233.194959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.194959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.056043 (E_RNA)
where:
Base-Base interactions energy: -905.230
where: short stacking energy: -354.131
Base-Backbone interact. energy: -0.061
local terms energy: -331.765120
where:
bonds (distance) C4'-P energy: -63.780
bonds (distance) P-C4' energy: -62.961
flat angles C4'-P-C4' energy: -66.875
flat angles P-C4'-P energy: -40.964
tors. eta vs tors. theta energy: -97.185
Dist. restrs. and SS energy: 3.861 (S_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: -1128.760933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.760933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.600077 (E_RNA)
where:
Base-Base interactions energy: -803.381
where: short stacking energy: -325.506
Base-Backbone interact. energy: -0.691
local terms energy: -329.528159
where:
bonds (distance) C4'-P energy: -64.272
bonds (distance) P-C4' energy: -60.475
flat angles C4'-P-C4' energy: -70.171
flat angles P-C4'-P energy: -45.894
tors. eta vs tors. theta energy: -88.715
Dist. restrs. and SS energy: 4.839 (S_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: 429
Temperature: 1.250000
Total energy: -1103.546793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.546793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.605165 (E_RNA)
where:
Base-Base interactions energy: -810.595
where: short stacking energy: -306.971
Base-Backbone interact. energy: 0.336
local terms energy: -304.346743
where:
bonds (distance) C4'-P energy: -59.719
bonds (distance) P-C4' energy: -55.525
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -44.018
tors. eta vs tors. theta energy: -79.361
Dist. restrs. and SS energy: 11.058 (S_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: 429
Temperature: 1.300000
Total energy: -966.495707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.495707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.478717 (E_RNA)
where:
Base-Base interactions energy: -695.255
where: short stacking energy: -269.047
Base-Backbone interact. energy: -2.260
local terms energy: -284.962902
where:
bonds (distance) C4'-P energy: -65.106
bonds (distance) P-C4' energy: -60.853
flat angles C4'-P-C4' energy: -64.606
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -74.892
Dist. restrs. and SS energy: 15.983 (S_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: -972.763060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.763060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.627824 (E_RNA)
where:
Base-Base interactions energy: -716.518
where: short stacking energy: -277.837
Base-Backbone interact. energy: -3.068
local terms energy: -275.042179
where:
bonds (distance) C4'-P energy: -40.523
bonds (distance) P-C4' energy: -52.236
flat angles C4'-P-C4' energy: -70.972
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -76.069
Dist. restrs. and SS energy: 21.865 (S_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: 430
Temperature: 0.900000
Total energy: -1379.265142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.265142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.688970 (E_RNA)
where:
Base-Base interactions energy: -982.357
where: short stacking energy: -412.055
Base-Backbone interact. energy: -1.010
local terms energy: -397.321526
where:
bonds (distance) C4'-P energy: -79.935
bonds (distance) P-C4' energy: -75.740
flat angles C4'-P-C4' energy: -77.848
flat angles P-C4'-P energy: -51.487
tors. eta vs tors. theta energy: -112.312
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: 2, replica: 5
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1361.002400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.002400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.135381 (E_RNA)
where:
Base-Base interactions energy: -979.990
where: short stacking energy: -395.112
Base-Backbone interact. energy: -3.079
local terms energy: -379.065932
where:
bonds (distance) C4'-P energy: -82.853
bonds (distance) P-C4' energy: -67.847
flat angles C4'-P-C4' energy: -74.119
flat angles P-C4'-P energy: -47.025
tors. eta vs tors. theta energy: -107.222
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: 3, replica: 7
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1302.580547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.580547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.132604 (E_RNA)
where:
Base-Base interactions energy: -932.703
where: short stacking energy: -372.337
Base-Backbone interact. energy: -3.619
local terms energy: -369.810393
where:
bonds (distance) C4'-P energy: -60.555
bonds (distance) P-C4' energy: -69.670
flat angles C4'-P-C4' energy: -74.733
flat angles P-C4'-P energy: -61.542
tors. eta vs tors. theta energy: -103.310
Dist. restrs. and SS energy: 3.552 (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: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1280.011342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.011342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.899012 (E_RNA)
where:
Base-Base interactions energy: -920.519
where: short stacking energy: -360.130
Base-Backbone interact. energy: -1.739
local terms energy: -358.640078
where:
bonds (distance) C4'-P energy: -66.085
bonds (distance) P-C4' energy: -72.791
flat angles C4'-P-C4' energy: -67.271
flat angles P-C4'-P energy: -51.130
tors. eta vs tors. theta energy: -101.364
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: 4
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1268.608650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.608650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.601958 (E_RNA)
where:
Base-Base interactions energy: -903.937
where: short stacking energy: -343.624
Base-Backbone interact. energy: -2.512
local terms energy: -367.152560
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -73.733
flat angles C4'-P-C4' energy: -77.991
flat angles P-C4'-P energy: -54.654
tors. eta vs tors. theta energy: -97.844
Dist. restrs. and SS energy: 4.993 (S_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: 430
Temperature: 1.150000
Total energy: -1201.197553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.197553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.148088 (E_RNA)
where:
Base-Base interactions energy: -876.889
where: short stacking energy: -344.056
Base-Backbone interact. energy: 1.045
local terms energy: -327.304499
where:
bonds (distance) C4'-P energy: -65.393
bonds (distance) P-C4' energy: -74.074
flat angles C4'-P-C4' energy: -63.948
flat angles P-C4'-P energy: -34.459
tors. eta vs tors. theta energy: -89.431
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: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1163.497588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.497588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.430190 (E_RNA)
where:
Base-Base interactions energy: -840.080
where: short stacking energy: -334.695
Base-Backbone interact. energy: 0.164
local terms energy: -328.513952
where:
bonds (distance) C4'-P energy: -56.651
bonds (distance) P-C4' energy: -64.825
flat angles C4'-P-C4' energy: -59.844
flat angles P-C4'-P energy: -48.904
tors. eta vs tors. theta energy: -98.289
Dist. restrs. and SS energy: 4.933 (S_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: 430
Temperature: 1.250000
Total energy: -1040.020571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.020571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.762424 (E_RNA)
where:
Base-Base interactions energy: -766.371
where: short stacking energy: -295.580
Base-Backbone interact. energy: -1.275
local terms energy: -291.116426
where:
bonds (distance) C4'-P energy: -47.653
bonds (distance) P-C4' energy: -56.236
flat angles C4'-P-C4' energy: -72.110
flat angles P-C4'-P energy: -39.415
tors. eta vs tors. theta energy: -75.702
Dist. restrs. and SS energy: 18.742 (S_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: 430
Temperature: 1.300000
Total energy: -1026.952581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.952581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.032046 (E_RNA)
where:
Base-Base interactions energy: -729.904
where: short stacking energy: -305.692
Base-Backbone interact. energy: -0.088
local terms energy: -316.040200
where:
bonds (distance) C4'-P energy: -56.935
bonds (distance) P-C4' energy: -57.316
flat angles C4'-P-C4' energy: -71.045
flat angles P-C4'-P energy: -46.762
tors. eta vs tors. theta energy: -83.982
Dist. restrs. and SS energy: 19.079 (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: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -941.721424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.721424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.509816 (E_RNA)
where:
Base-Base interactions energy: -695.710
where: short stacking energy: -272.095
Base-Backbone interact. energy: 0.753
local terms energy: -262.553421
where:
bonds (distance) C4'-P energy: -52.186
bonds (distance) P-C4' energy: -46.383
flat angles C4'-P-C4' energy: -58.590
flat angles P-C4'-P energy: -38.697
tors. eta vs tors. theta energy: -66.697
Dist. restrs. and SS energy: 15.788 (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: 431
Temperature: 0.900000
Total energy: -1392.658875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.658875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.129413 (E_RNA)
where:
Base-Base interactions energy: -1001.355
where: short stacking energy: -404.938
Base-Backbone interact. energy: -2.138
local terms energy: -390.636073
where:
bonds (distance) C4'-P energy: -69.171
bonds (distance) P-C4' energy: -76.062
flat angles C4'-P-C4' energy: -79.364
flat angles P-C4'-P energy: -55.825
tors. eta vs tors. theta energy: -110.214
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: 2, replica: 7
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1324.682023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.682023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.407527 (E_RNA)
where:
Base-Base interactions energy: -942.327
where: short stacking energy: -382.587
Base-Backbone interact. energy: -2.233
local terms energy: -382.847527
where:
bonds (distance) C4'-P energy: -70.262
bonds (distance) P-C4' energy: -74.479
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -54.937
tors. eta vs tors. theta energy: -109.042
Dist. restrs. and SS energy: 2.726 (S_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: 431
Temperature: 1.000000
Total energy: -1340.176312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.176312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.906634 (E_RNA)
where:
Base-Base interactions energy: -961.693
where: short stacking energy: -389.326
Base-Backbone interact. energy: -0.417
local terms energy: -381.797033
where:
bonds (distance) C4'-P energy: -66.327
bonds (distance) P-C4' energy: -70.449
flat angles C4'-P-C4' energy: -71.511
flat angles P-C4'-P energy: -56.851
tors. eta vs tors. theta energy: -116.659
Dist. restrs. and SS energy: 3.730 (S_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: 431
Temperature: 1.050000
Total energy: -1294.924481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.924481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.678936 (E_RNA)
where:
Base-Base interactions energy: -936.064
where: short stacking energy: -376.539
Base-Backbone interact. energy: -1.039
local terms energy: -363.576310
where:
bonds (distance) C4'-P energy: -54.807
bonds (distance) P-C4' energy: -73.320
flat angles C4'-P-C4' energy: -73.034
flat angles P-C4'-P energy: -55.938
tors. eta vs tors. theta energy: -106.477
Dist. restrs. and SS energy: 5.754 (S_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: 431
Temperature: 1.100000
Total energy: -1261.663216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.663216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.183353 (E_RNA)
where:
Base-Base interactions energy: -915.642
where: short stacking energy: -367.065
Base-Backbone interact. energy: -2.772
local terms energy: -348.768548
where:
bonds (distance) C4'-P energy: -56.672
bonds (distance) P-C4' energy: -73.161
flat angles C4'-P-C4' energy: -72.452
flat angles P-C4'-P energy: -43.963
tors. eta vs tors. theta energy: -102.520
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: 6, replica: 10
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1186.010773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.010773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.580458 (E_RNA)
where:
Base-Base interactions energy: -862.533
where: short stacking energy: -335.904
Base-Backbone interact. energy: 5.656
local terms energy: -334.703340
where:
bonds (distance) C4'-P energy: -66.119
bonds (distance) P-C4' energy: -62.530
flat angles C4'-P-C4' energy: -76.664
flat angles P-C4'-P energy: -49.586
tors. eta vs tors. theta energy: -79.804
Dist. restrs. and SS energy: 5.570 (S_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: -1146.425502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.425502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.483559 (E_RNA)
where:
Base-Base interactions energy: -823.061
where: short stacking energy: -320.699
Base-Backbone interact. energy: -0.842
local terms energy: -327.580272
where:
bonds (distance) C4'-P energy: -54.123
bonds (distance) P-C4' energy: -71.973
flat angles C4'-P-C4' energy: -68.234
flat angles P-C4'-P energy: -42.668
tors. eta vs tors. theta energy: -90.583
Dist. restrs. and SS energy: 5.058 (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: 9
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -1046.303116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.303116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.998589 (E_RNA)
where:
Base-Base interactions energy: -742.763
where: short stacking energy: -300.780
Base-Backbone interact. energy: -0.164
local terms energy: -312.071024
where:
bonds (distance) C4'-P energy: -66.396
bonds (distance) P-C4' energy: -48.967
flat angles C4'-P-C4' energy: -67.870
flat angles P-C4'-P energy: -49.295
tors. eta vs tors. theta energy: -79.544
Dist. restrs. and SS energy: 8.695 (S_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: 431
Temperature: 1.300000
Total energy: -1035.250734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.250734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.772016 (E_RNA)
where:
Base-Base interactions energy: -750.762
where: short stacking energy: -294.175
Base-Backbone interact. energy: -0.860
local terms energy: -295.149408
where:
bonds (distance) C4'-P energy: -65.799
bonds (distance) P-C4' energy: -56.880
flat angles C4'-P-C4' energy: -62.534
flat angles P-C4'-P energy: -36.202
tors. eta vs tors. theta energy: -73.734
Dist. restrs. and SS energy: 11.521 (S_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: 431
Temperature: 1.350000
Total energy: -927.625196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.625196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.564406 (E_RNA)
where:
Base-Base interactions energy: -702.520
where: short stacking energy: -254.349
Base-Backbone interact. energy: -2.657
local terms energy: -237.387475
where:
bonds (distance) C4'-P energy: -51.007
bonds (distance) P-C4' energy: -44.400
flat angles C4'-P-C4' energy: -47.564
flat angles P-C4'-P energy: -38.937
tors. eta vs tors. theta energy: -55.480
Dist. restrs. and SS energy: 14.939 (S_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: 432
Temperature: 0.900000
Total energy: -1384.118956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.118956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.998052 (E_RNA)
where:
Base-Base interactions energy: -997.484
where: short stacking energy: -388.422
Base-Backbone interact. energy: -0.904
local terms energy: -386.609284
where:
bonds (distance) C4'-P energy: -66.604
bonds (distance) P-C4' energy: -72.661
flat angles C4'-P-C4' energy: -77.340
flat angles P-C4'-P energy: -54.669
tors. eta vs tors. theta energy: -115.335
Dist. restrs. and SS energy: 0.879 (S_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: -1318.578728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.578728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.695676 (E_RNA)
where:
Base-Base interactions energy: -945.081
where: short stacking energy: -371.034
Base-Backbone interact. energy: -2.638
local terms energy: -372.976345
where:
bonds (distance) C4'-P energy: -58.893
bonds (distance) P-C4' energy: -75.301
flat angles C4'-P-C4' energy: -79.858
flat angles P-C4'-P energy: -50.453
tors. eta vs tors. theta energy: -108.471
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: 3, replica: 5
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1361.638198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.638198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.694008 (E_RNA)
where:
Base-Base interactions energy: -981.896
where: short stacking energy: -395.103
Base-Backbone interact. energy: 0.545
local terms energy: -381.343550
where:
bonds (distance) C4'-P energy: -64.923
bonds (distance) P-C4' energy: -61.610
flat angles C4'-P-C4' energy: -76.434
flat angles P-C4'-P energy: -59.954
tors. eta vs tors. theta energy: -118.422
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: 4, replica: 2
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1278.273449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.273449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.738971 (E_RNA)
where:
Base-Base interactions energy: -910.160
where: short stacking energy: -358.463
Base-Backbone interact. energy: -3.519
local terms energy: -367.059668
where:
bonds (distance) C4'-P energy: -71.368
bonds (distance) P-C4' energy: -61.741
flat angles C4'-P-C4' energy: -75.108
flat angles P-C4'-P energy: -57.471
tors. eta vs tors. theta energy: -101.373
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: 4
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1263.950926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.950926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.970245 (E_RNA)
where:
Base-Base interactions energy: -927.415
where: short stacking energy: -351.385
Base-Backbone interact. energy: 0.188
local terms energy: -340.742763
where:
bonds (distance) C4'-P energy: -64.026
bonds (distance) P-C4' energy: -57.619
flat angles C4'-P-C4' energy: -73.053
flat angles P-C4'-P energy: -53.308
tors. eta vs tors. theta energy: -92.737
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: 6, replica: 10
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -1189.126434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.126434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.664785 (E_RNA)
where:
Base-Base interactions energy: -878.272
where: short stacking energy: -337.777
Base-Backbone interact. energy: 2.314
local terms energy: -314.706040
where:
bonds (distance) C4'-P energy: -51.356
bonds (distance) P-C4' energy: -60.301
flat angles C4'-P-C4' energy: -66.198
flat angles P-C4'-P energy: -49.823
tors. eta vs tors. theta energy: -87.028
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: 7, replica: 1
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -1170.739544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.739544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.242893 (E_RNA)
where:
Base-Base interactions energy: -823.462
where: short stacking energy: -318.468
Base-Backbone interact. energy: -3.076
local terms energy: -346.704567
where:
bonds (distance) C4'-P energy: -75.727
bonds (distance) P-C4' energy: -75.060
flat angles C4'-P-C4' energy: -78.963
flat angles P-C4'-P energy: -31.193
tors. eta vs tors. theta energy: -85.762
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: 8, replica: 9
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -1050.909963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.361526 (E_RNA)
where:
Base-Base interactions energy: -766.158
where: short stacking energy: -314.311
Base-Backbone interact. energy: -1.914
local terms energy: -299.289440
where:
bonds (distance) C4'-P energy: -46.978
bonds (distance) P-C4' energy: -55.337
flat angles C4'-P-C4' energy: -72.673
flat angles P-C4'-P energy: -40.898
tors. eta vs tors. theta energy: -83.402
Dist. restrs. and SS energy: 16.452 (S_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: 432
Temperature: 1.300000
Total energy: -1002.030659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.030659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.039909 (E_RNA)
where:
Base-Base interactions energy: -728.894
where: short stacking energy: -270.161
Base-Backbone interact. energy: -3.207
local terms energy: -286.939269
where:
bonds (distance) C4'-P energy: -56.407
bonds (distance) P-C4' energy: -46.212
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -42.154
tors. eta vs tors. theta energy: -73.355
Dist. restrs. and SS energy: 17.009 (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: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -917.949679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.949679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.595178 (E_RNA)
where:
Base-Base interactions energy: -663.214
where: short stacking energy: -242.269
Base-Backbone interact. energy: -3.812
local terms energy: -269.569455
where:
bonds (distance) C4'-P energy: -49.996
bonds (distance) P-C4' energy: -64.646
flat angles C4'-P-C4' energy: -70.054
flat angles P-C4'-P energy: -30.445
tors. eta vs tors. theta energy: -54.430
Dist. restrs. and SS energy: 18.645 (S_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: 433
Temperature: 0.900000
Total energy: -1379.212330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.212330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.580497 (E_RNA)
where:
Base-Base interactions energy: -985.647
where: short stacking energy: -400.729
Base-Backbone interact. energy: -2.083
local terms energy: -392.850692
where:
bonds (distance) C4'-P energy: -63.363
bonds (distance) P-C4' energy: -72.295
flat angles C4'-P-C4' energy: -86.560
flat angles P-C4'-P energy: -54.992
tors. eta vs tors. theta energy: -115.640
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: 2, replica: 5
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1365.830571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.830571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.932540 (E_RNA)
where:
Base-Base interactions energy: -981.654
where: short stacking energy: -390.756
Base-Backbone interact. energy: -1.713
local terms energy: -383.564652
where:
bonds (distance) C4'-P energy: -59.036
bonds (distance) P-C4' energy: -77.902
flat angles C4'-P-C4' energy: -85.679
flat angles P-C4'-P energy: -49.810
tors. eta vs tors. theta energy: -111.138
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: 3, replica: 7
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1270.605518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.605518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.120484 (E_RNA)
where:
Base-Base interactions energy: -917.984
where: short stacking energy: -377.890
Base-Backbone interact. energy: 0.681
local terms energy: -358.817029
where:
bonds (distance) C4'-P energy: -62.738
bonds (distance) P-C4' energy: -66.030
flat angles C4'-P-C4' energy: -64.915
flat angles P-C4'-P energy: -56.283
tors. eta vs tors. theta energy: -108.852
Dist. restrs. and SS energy: 5.515 (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: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1286.890434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.890434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.839996 (E_RNA)
where:
Base-Base interactions energy: -928.692
where: short stacking energy: -380.756
Base-Backbone interact. energy: 1.091
local terms energy: -361.238933
where:
bonds (distance) C4'-P energy: -61.542
bonds (distance) P-C4' energy: -73.344
flat angles C4'-P-C4' energy: -77.256
flat angles P-C4'-P energy: -52.034
tors. eta vs tors. theta energy: -97.063
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: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1287.469205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.469205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.752585 (E_RNA)
where:
Base-Base interactions energy: -937.694
where: short stacking energy: -364.725
Base-Backbone interact. energy: 1.050
local terms energy: -356.109106
where:
bonds (distance) C4'-P energy: -57.008
bonds (distance) P-C4' energy: -57.277
flat angles C4'-P-C4' energy: -79.728
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -105.052
Dist. restrs. and SS energy: 5.283 (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: 1
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1173.085394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.085394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.017039 (E_RNA)
where:
Base-Base interactions energy: -837.834
where: short stacking energy: -330.930
Base-Backbone interact. energy: -0.242
local terms energy: -339.940850
where:
bonds (distance) C4'-P energy: -58.636
bonds (distance) P-C4' energy: -64.728
flat angles C4'-P-C4' energy: -78.791
flat angles P-C4'-P energy: -46.496
tors. eta vs tors. theta energy: -91.290
Dist. restrs. and SS energy: 4.932 (S_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: 433
Temperature: 1.200000
Total energy: -1175.532825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.532825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.847021 (E_RNA)
where:
Base-Base interactions energy: -857.103
where: short stacking energy: -340.456
Base-Backbone interact. energy: 1.380
local terms energy: -325.124313
where:
bonds (distance) C4'-P energy: -54.461
bonds (distance) P-C4' energy: -64.842
flat angles C4'-P-C4' energy: -75.499
flat angles P-C4'-P energy: -42.845
tors. eta vs tors. theta energy: -87.477
Dist. restrs. and SS energy: 5.314 (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: 6
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -1081.525051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.525051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.858185 (E_RNA)
where:
Base-Base interactions energy: -791.175
where: short stacking energy: -309.464
Base-Backbone interact. energy: -0.642
local terms energy: -300.040926
where:
bonds (distance) C4'-P energy: -56.839
bonds (distance) P-C4' energy: -53.846
flat angles C4'-P-C4' energy: -69.901
flat angles P-C4'-P energy: -40.710
tors. eta vs tors. theta energy: -78.746
Dist. restrs. and SS energy: 10.333 (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: 433
Temperature: 1.300000
Total energy: -1040.494637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.494637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.248861 (E_RNA)
where:
Base-Base interactions energy: -753.432
where: short stacking energy: -296.794
Base-Backbone interact. energy: -2.755
local terms energy: -289.061752
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -46.371
flat angles C4'-P-C4' energy: -59.292
flat angles P-C4'-P energy: -43.572
tors. eta vs tors. theta energy: -85.121
Dist. restrs. and SS energy: 4.754 (S_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: 433
Temperature: 1.350000
Total energy: -929.900201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.900201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.935951 (E_RNA)
where:
Base-Base interactions energy: -651.106
where: short stacking energy: -265.359
Base-Backbone interact. energy: -2.144
local terms energy: -298.685713
where:
bonds (distance) C4'-P energy: -59.479
bonds (distance) P-C4' energy: -57.449
flat angles C4'-P-C4' energy: -65.333
flat angles P-C4'-P energy: -37.443
tors. eta vs tors. theta energy: -78.982
Dist. restrs. and SS energy: 22.036 (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: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1386.213229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.213229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.659737 (E_RNA)
where:
Base-Base interactions energy: -1017.805
where: short stacking energy: -413.642
Base-Backbone interact. energy: -0.623
local terms energy: -369.231526
where:
bonds (distance) C4'-P energy: -60.279
bonds (distance) P-C4' energy: -73.669
flat angles C4'-P-C4' energy: -74.559
flat angles P-C4'-P energy: -45.461
tors. eta vs tors. theta energy: -115.263
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: 2, replica: 8
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1350.325364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.325364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.255728 (E_RNA)
where:
Base-Base interactions energy: -974.391
where: short stacking energy: -399.764
Base-Backbone interact. energy: -2.607
local terms energy: -375.258015
where:
bonds (distance) C4'-P energy: -65.326
bonds (distance) P-C4' energy: -67.805
flat angles C4'-P-C4' energy: -70.368
flat angles P-C4'-P energy: -60.342
tors. eta vs tors. theta energy: -111.417
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: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1272.702101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.702101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.214010 (E_RNA)
where:
Base-Base interactions energy: -901.756
where: short stacking energy: -365.512
Base-Backbone interact. energy: -1.303
local terms energy: -373.155215
where:
bonds (distance) C4'-P energy: -67.089
bonds (distance) P-C4' energy: -64.456
flat angles C4'-P-C4' energy: -79.438
flat angles P-C4'-P energy: -56.298
tors. eta vs tors. theta energy: -105.874
Dist. restrs. and SS energy: 3.512 (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: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1280.929154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.929154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.164788 (E_RNA)
where:
Base-Base interactions energy: -919.433
where: short stacking energy: -368.800
Base-Backbone interact. energy: 0.212
local terms energy: -363.944230
where:
bonds (distance) C4'-P energy: -69.853
bonds (distance) P-C4' energy: -63.121
flat angles C4'-P-C4' energy: -79.044
flat angles P-C4'-P energy: -53.122
tors. eta vs tors. theta energy: -98.803
Dist. restrs. and SS energy: 2.236 (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: 4
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1318.450922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.450922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.843107 (E_RNA)
where:
Base-Base interactions energy: -954.062
where: short stacking energy: -374.591
Base-Backbone interact. energy: -0.130
local terms energy: -369.650443
where:
bonds (distance) C4'-P energy: -64.051
bonds (distance) P-C4' energy: -65.176
flat angles C4'-P-C4' energy: -76.493
flat angles P-C4'-P energy: -57.189
tors. eta vs tors. theta energy: -106.741
Dist. restrs. and SS energy: 5.392 (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: 1
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1178.750248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.750248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.348704 (E_RNA)
where:
Base-Base interactions energy: -848.037
where: short stacking energy: -336.101
Base-Backbone interact. energy: -1.355
local terms energy: -335.956642
where:
bonds (distance) C4'-P energy: -70.825
bonds (distance) P-C4' energy: -56.998
flat angles C4'-P-C4' energy: -67.282
flat angles P-C4'-P energy: -42.550
tors. eta vs tors. theta energy: -98.302
Dist. restrs. and SS energy: 6.598 (S_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: 434
Temperature: 1.200000
Total energy: -1198.747763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.747763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.219410 (E_RNA)
where:
Base-Base interactions energy: -857.434
where: short stacking energy: -339.425
Base-Backbone interact. energy: -0.833
local terms energy: -344.952472
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -70.590
flat angles C4'-P-C4' energy: -73.647
flat angles P-C4'-P energy: -49.105
tors. eta vs tors. theta energy: -87.661
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: 8, replica: 6
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -1078.996253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.996253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.771251 (E_RNA)
where:
Base-Base interactions energy: -783.808
where: short stacking energy: -305.555
Base-Backbone interact. energy: 0.017
local terms energy: -305.979709
where:
bonds (distance) C4'-P energy: -59.700
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -69.798
flat angles P-C4'-P energy: -42.866
tors. eta vs tors. theta energy: -73.609
Dist. restrs. and SS energy: 10.775 (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: 9
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -1004.158128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.158128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.495191 (E_RNA)
where:
Base-Base interactions energy: -726.164
where: short stacking energy: -288.279
Base-Backbone interact. energy: 0.241
local terms energy: -289.571835
where:
bonds (distance) C4'-P energy: -46.659
bonds (distance) P-C4' energy: -56.034
flat angles C4'-P-C4' energy: -62.936
flat angles P-C4'-P energy: -48.109
tors. eta vs tors. theta energy: -75.835
Dist. restrs. and SS energy: 11.337 (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: 434
Temperature: 1.350000
Total energy: -949.814197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.814197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.363275 (E_RNA)
where:
Base-Base interactions energy: -674.796
where: short stacking energy: -271.159
Base-Backbone interact. energy: 5.650
local terms energy: -299.217778
where:
bonds (distance) C4'-P energy: -61.876
bonds (distance) P-C4' energy: -56.572
flat angles C4'-P-C4' energy: -64.073
flat angles P-C4'-P energy: -44.865
tors. eta vs tors. theta energy: -71.831
Dist. restrs. and SS energy: 18.549 (S_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: -1394.144015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.144015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.979473 (E_RNA)
where:
Base-Base interactions energy: -994.512
where: short stacking energy: -419.024
Base-Backbone interact. energy: -0.547
local terms energy: -400.921064
where:
bonds (distance) C4'-P energy: -70.451
bonds (distance) P-C4' energy: -73.574
flat angles C4'-P-C4' energy: -90.259
flat angles P-C4'-P energy: -50.264
tors. eta vs tors. theta energy: -116.372
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: 8
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1363.092481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.092481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.171670 (E_RNA)
where:
Base-Base interactions energy: -962.401
where: short stacking energy: -384.063
Base-Backbone interact. energy: -2.547
local terms energy: -400.224351
where:
bonds (distance) C4'-P energy: -76.602
bonds (distance) P-C4' energy: -73.357
flat angles C4'-P-C4' energy: -79.481
flat angles P-C4'-P energy: -58.719
tors. eta vs tors. theta energy: -112.065
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: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1286.948624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.948624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.812020 (E_RNA)
where:
Base-Base interactions energy: -905.631
where: short stacking energy: -358.980
Base-Backbone interact. energy: 0.718
local terms energy: -386.899029
where:
bonds (distance) C4'-P energy: -65.671
bonds (distance) P-C4' energy: -73.300
flat angles C4'-P-C4' energy: -81.470
flat angles P-C4'-P energy: -64.390
tors. eta vs tors. theta energy: -102.068
Dist. restrs. and SS energy: 4.863 (S_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: 435
Temperature: 1.050000
Total energy: -1272.230535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.230535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.932769 (E_RNA)
where:
Base-Base interactions energy: -901.344
where: short stacking energy: -367.924
Base-Backbone interact. energy: -1.324
local terms energy: -371.265327
where:
bonds (distance) C4'-P energy: -72.266
bonds (distance) P-C4' energy: -70.652
flat angles C4'-P-C4' energy: -77.082
flat angles P-C4'-P energy: -48.409
tors. eta vs tors. theta energy: -102.856
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: 5, replica: 4
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1278.505551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.505551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.041759 (E_RNA)
where:
Base-Base interactions energy: -933.262
where: short stacking energy: -349.019
Base-Backbone interact. energy: -0.496
local terms energy: -348.284017
where:
bonds (distance) C4'-P energy: -62.028
bonds (distance) P-C4' energy: -72.695
flat angles C4'-P-C4' energy: -77.509
flat angles P-C4'-P energy: -39.897
tors. eta vs tors. theta energy: -96.154
Dist. restrs. and SS energy: 3.536 (S_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: 435
Temperature: 1.150000
Total energy: -1170.612134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.612134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.784414 (E_RNA)
where:
Base-Base interactions energy: -849.031
where: short stacking energy: -345.165
Base-Backbone interact. energy: 1.159
local terms energy: -332.912186
where:
bonds (distance) C4'-P energy: -64.186
bonds (distance) P-C4' energy: -72.239
flat angles C4'-P-C4' energy: -64.317
flat angles P-C4'-P energy: -37.943
tors. eta vs tors. theta energy: -94.227
Dist. restrs. and SS energy: 10.172 (S_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: 435
Temperature: 1.200000
Total energy: -1176.551750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.551750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.920596 (E_RNA)
where:
Base-Base interactions energy: -854.722
where: short stacking energy: -334.084
Base-Backbone interact. energy: 1.386
local terms energy: -327.585058
where:
bonds (distance) C4'-P energy: -58.187
bonds (distance) P-C4' energy: -59.446
flat angles C4'-P-C4' energy: -65.610
flat angles P-C4'-P energy: -53.077
tors. eta vs tors. theta energy: -91.265
Dist. restrs. and SS energy: 4.369 (S_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: 435
Temperature: 1.250000
Total energy: -1039.674015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.674015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.657653 (E_RNA)
where:
Base-Base interactions energy: -778.817
where: short stacking energy: -284.287
Base-Backbone interact. energy: 0.312
local terms energy: -269.152842
where:
bonds (distance) C4'-P energy: -36.589
bonds (distance) P-C4' energy: -55.337
flat angles C4'-P-C4' energy: -67.268
flat angles P-C4'-P energy: -46.026
tors. eta vs tors. theta energy: -63.933
Dist. restrs. and SS energy: 7.984 (S_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: 435
Temperature: 1.300000
Total energy: -1011.273480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.273480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.265573 (E_RNA)
where:
Base-Base interactions energy: -736.081
where: short stacking energy: -274.388
Base-Backbone interact. energy: -0.876
local terms energy: -288.308313
where:
bonds (distance) C4'-P energy: -56.480
bonds (distance) P-C4' energy: -59.200
flat angles C4'-P-C4' energy: -68.105
flat angles P-C4'-P energy: -36.542
tors. eta vs tors. theta energy: -67.981
Dist. restrs. and SS energy: 13.992 (S_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: 435
Temperature: 1.350000
Total energy: -949.244542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.244542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.803887 (E_RNA)
where:
Base-Base interactions energy: -686.334
where: short stacking energy: -291.738
Base-Backbone interact. energy: 5.925
local terms energy: -286.394596
where:
bonds (distance) C4'-P energy: -43.175
bonds (distance) P-C4' energy: -66.463
flat angles C4'-P-C4' energy: -63.774
flat angles P-C4'-P energy: -40.525
tors. eta vs tors. theta energy: -72.458
Dist. restrs. and SS energy: 17.559 (S_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: -1391.132418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.132418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.423028 (E_RNA)
where:
Base-Base interactions energy: -998.770
where: short stacking energy: -403.974
Base-Backbone interact. energy: -4.144
local terms energy: -389.509718
where:
bonds (distance) C4'-P energy: -74.691
bonds (distance) P-C4' energy: -65.184
flat angles C4'-P-C4' energy: -85.471
flat angles P-C4'-P energy: -51.809
tors. eta vs tors. theta energy: -112.354
Dist. restrs. and SS energy: 1.291 (S_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: 436
Temperature: 0.950000
Total energy: -1363.042056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.042056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.975762 (E_RNA)
where:
Base-Base interactions energy: -972.087
where: short stacking energy: -408.924
Base-Backbone interact. energy: -1.744
local terms energy: -391.144166
where:
bonds (distance) C4'-P energy: -63.504
bonds (distance) P-C4' energy: -77.489
flat angles C4'-P-C4' energy: -76.502
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -121.928
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: 7
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1278.376988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.376988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.958761 (E_RNA)
where:
Base-Base interactions energy: -913.394
where: short stacking energy: -363.364
Base-Backbone interact. energy: -1.436
local terms energy: -369.128850
where:
bonds (distance) C4'-P energy: -59.827
bonds (distance) P-C4' energy: -73.197
flat angles C4'-P-C4' energy: -66.663
flat angles P-C4'-P energy: -60.449
tors. eta vs tors. theta energy: -108.993
Dist. restrs. and SS energy: 5.582 (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: 2
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1266.115849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.115849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.196375 (E_RNA)
where:
Base-Base interactions energy: -904.992
where: short stacking energy: -364.484
Base-Backbone interact. energy: -0.210
local terms energy: -362.994596
where:
bonds (distance) C4'-P energy: -66.074
bonds (distance) P-C4' energy: -64.340
flat angles C4'-P-C4' energy: -75.362
flat angles P-C4'-P energy: -54.475
tors. eta vs tors. theta energy: -102.743
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: 4
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1265.045211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.045211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.645956 (E_RNA)
where:
Base-Base interactions energy: -922.700
where: short stacking energy: -354.224
Base-Backbone interact. energy: -1.737
local terms energy: -345.209183
where:
bonds (distance) C4'-P energy: -51.433
bonds (distance) P-C4' energy: -69.444
flat angles C4'-P-C4' energy: -84.299
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -97.509
Dist. restrs. and SS energy: 4.601 (S_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: 436
Temperature: 1.150000
Total energy: -1160.084478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.084478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.170518 (E_RNA)
where:
Base-Base interactions energy: -827.122
where: short stacking energy: -320.009
Base-Backbone interact. energy: 1.104
local terms energy: -337.152551
where:
bonds (distance) C4'-P energy: -65.764
bonds (distance) P-C4' energy: -71.831
flat angles C4'-P-C4' energy: -62.946
flat angles P-C4'-P energy: -55.104
tors. eta vs tors. theta energy: -81.508
Dist. restrs. and SS energy: 3.086 (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: 10
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1182.921665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.921665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.757437 (E_RNA)
where:
Base-Base interactions energy: -845.661
where: short stacking energy: -329.033
Base-Backbone interact. energy: -0.296
local terms energy: -339.800401
where:
bonds (distance) C4'-P energy: -59.041
bonds (distance) P-C4' energy: -65.273
flat angles C4'-P-C4' energy: -70.348
flat angles P-C4'-P energy: -55.196
tors. eta vs tors. theta energy: -89.943
Dist. restrs. and SS energy: 2.836 (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: 6
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -1068.430640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.430640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.247382 (E_RNA)
where:
Base-Base interactions energy: -756.069
where: short stacking energy: -299.569
Base-Backbone interact. energy: 0.690
local terms energy: -321.868954
where:
bonds (distance) C4'-P energy: -61.945
bonds (distance) P-C4' energy: -65.416
flat angles C4'-P-C4' energy: -68.900
flat angles P-C4'-P energy: -54.603
tors. eta vs tors. theta energy: -71.006
Dist. restrs. and SS energy: 8.817 (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: 3
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -983.283689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.283689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.247654 (E_RNA)
where:
Base-Base interactions energy: -693.536
where: short stacking energy: -270.884
Base-Backbone interact. energy: -2.215
local terms energy: -305.496870
where:
bonds (distance) C4'-P energy: -53.686
bonds (distance) P-C4' energy: -63.346
flat angles C4'-P-C4' energy: -71.086
flat angles P-C4'-P energy: -42.495
tors. eta vs tors. theta energy: -74.884
Dist. restrs. and SS energy: 17.964 (S_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: -987.536794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.536794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.424835 (E_RNA)
where:
Base-Base interactions energy: -717.833
where: short stacking energy: -309.705
Base-Backbone interact. energy: 0.557
local terms energy: -290.149052
where:
bonds (distance) C4'-P energy: -56.947
bonds (distance) P-C4' energy: -53.104
flat angles C4'-P-C4' energy: -63.329
flat angles P-C4'-P energy: -42.739
tors. eta vs tors. theta energy: -74.029
Dist. restrs. and SS energy: 19.888 (S_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: -1411.348207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.348207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.550822 (E_RNA)
where:
Base-Base interactions energy: -1016.694
where: short stacking energy: -422.173
Base-Backbone interact. energy: -1.013
local terms energy: -395.843132
where:
bonds (distance) C4'-P energy: -71.965
bonds (distance) P-C4' energy: -70.749
flat angles C4'-P-C4' energy: -83.413
flat angles P-C4'-P energy: -49.407
tors. eta vs tors. theta energy: -120.309
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: 2, replica: 8
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1377.363829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.363829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.021186 (E_RNA)
where:
Base-Base interactions energy: -979.582
where: short stacking energy: -404.075
Base-Backbone interact. energy: -2.730
local terms energy: -396.709041
where:
bonds (distance) C4'-P energy: -74.341
bonds (distance) P-C4' energy: -61.236
flat angles C4'-P-C4' energy: -79.318
flat angles P-C4'-P energy: -63.885
tors. eta vs tors. theta energy: -117.929
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: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1286.702263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.702263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.557946 (E_RNA)
where:
Base-Base interactions energy: -919.951
where: short stacking energy: -370.339
Base-Backbone interact. energy: -1.782
local terms energy: -367.825091
where:
bonds (distance) C4'-P energy: -65.416
bonds (distance) P-C4' energy: -58.826
flat angles C4'-P-C4' energy: -87.538
flat angles P-C4'-P energy: -56.896
tors. eta vs tors. theta energy: -99.149
Dist. restrs. and SS energy: 2.856 (S_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: 437
Temperature: 1.050000
Total energy: -1266.251265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.251265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.378232 (E_RNA)
where:
Base-Base interactions energy: -908.866
where: short stacking energy: -371.447
Base-Backbone interact. energy: -0.809
local terms energy: -358.702975
where:
bonds (distance) C4'-P energy: -61.579
bonds (distance) P-C4' energy: -73.116
flat angles C4'-P-C4' energy: -75.804
flat angles P-C4'-P energy: -41.179
tors. eta vs tors. theta energy: -107.026
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: 5, replica: 4
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1266.866418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.866418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.558039 (E_RNA)
where:
Base-Base interactions energy: -901.243
where: short stacking energy: -348.987
Base-Backbone interact. energy: -0.566
local terms energy: -370.749422
where:
bonds (distance) C4'-P energy: -62.288
bonds (distance) P-C4' energy: -73.358
flat angles C4'-P-C4' energy: -80.333
flat angles P-C4'-P energy: -53.714
tors. eta vs tors. theta energy: -101.056
Dist. restrs. and SS energy: 5.692 (S_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: 437
Temperature: 1.150000
Total energy: -1212.095532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.095532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.176970 (E_RNA)
where:
Base-Base interactions energy: -879.283
where: short stacking energy: -355.652
Base-Backbone interact. energy: -3.519
local terms energy: -332.375274
where:
bonds (distance) C4'-P energy: -59.313
bonds (distance) P-C4' energy: -58.967
flat angles C4'-P-C4' energy: -67.900
flat angles P-C4'-P energy: -55.097
tors. eta vs tors. theta energy: -91.098
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: 7, replica: 10
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1157.984058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.984058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.966308 (E_RNA)
where:
Base-Base interactions energy: -832.672
where: short stacking energy: -319.940
Base-Backbone interact. energy: 1.373
local terms energy: -331.667390
where:
bonds (distance) C4'-P energy: -60.222
bonds (distance) P-C4' energy: -60.143
flat angles C4'-P-C4' energy: -74.439
flat angles P-C4'-P energy: -47.693
tors. eta vs tors. theta energy: -89.170
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: 8, replica: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -1118.110750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.110750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.174979 (E_RNA)
where:
Base-Base interactions energy: -803.558
where: short stacking energy: -310.913
Base-Backbone interact. energy: -1.767
local terms energy: -319.850914
where:
bonds (distance) C4'-P energy: -66.123
bonds (distance) P-C4' energy: -65.473
flat angles C4'-P-C4' energy: -73.535
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -76.350
Dist. restrs. and SS energy: 7.064 (S_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: 437
Temperature: 1.300000
Total energy: -991.726567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.726567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.779747 (E_RNA)
where:
Base-Base interactions energy: -710.612
where: short stacking energy: -274.459
Base-Backbone interact. energy: 7.682
local terms energy: -300.850153
where:
bonds (distance) C4'-P energy: -69.894
bonds (distance) P-C4' energy: -55.279
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -42.256
tors. eta vs tors. theta energy: -70.758
Dist. restrs. and SS energy: 12.053 (S_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: -973.093381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.093381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.548193 (E_RNA)
where:
Base-Base interactions energy: -701.106
where: short stacking energy: -278.890
Base-Backbone interact. energy: 2.353
local terms energy: -289.795431
where:
bonds (distance) C4'-P energy: -61.831
bonds (distance) P-C4' energy: -47.315
flat angles C4'-P-C4' energy: -64.598
flat angles P-C4'-P energy: -47.075
tors. eta vs tors. theta energy: -68.975
Dist. restrs. and SS energy: 15.455 (S_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: -1398.586100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.586100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.233660 (E_RNA)
where:
Base-Base interactions energy: -987.105
where: short stacking energy: -407.620
Base-Backbone interact. energy: -0.416
local terms energy: -412.712877
where:
bonds (distance) C4'-P energy: -72.957
bonds (distance) P-C4' energy: -80.263
flat angles C4'-P-C4' energy: -85.824
flat angles P-C4'-P energy: -58.791
tors. eta vs tors. theta energy: -114.878
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: 8
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1353.992682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.992682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.518061 (E_RNA)
where:
Base-Base interactions energy: -968.548
where: short stacking energy: -395.792
Base-Backbone interact. energy: 0.803
local terms energy: -387.773185
where:
bonds (distance) C4'-P energy: -69.828
bonds (distance) P-C4' energy: -71.268
flat angles C4'-P-C4' energy: -78.306
flat angles P-C4'-P energy: -58.544
tors. eta vs tors. theta energy: -109.828
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: 3, replica: 2
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1302.116003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.116003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.495602 (E_RNA)
where:
Base-Base interactions energy: -920.264
where: short stacking energy: -364.381
Base-Backbone interact. energy: -0.091
local terms energy: -383.141040
where:
bonds (distance) C4'-P energy: -69.880
bonds (distance) P-C4' energy: -73.367
flat angles C4'-P-C4' energy: -74.002
flat angles P-C4'-P energy: -51.559
tors. eta vs tors. theta energy: -114.333
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: 4, replica: 7
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1271.328419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.328419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.913231 (E_RNA)
where:
Base-Base interactions energy: -919.643
where: short stacking energy: -360.023
Base-Backbone interact. energy: 1.024
local terms energy: -356.294257
where:
bonds (distance) C4'-P energy: -57.720
bonds (distance) P-C4' energy: -63.075
flat angles C4'-P-C4' energy: -79.549
flat angles P-C4'-P energy: -56.880
tors. eta vs tors. theta energy: -99.070
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: 5, replica: 4
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1259.925788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.925788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.882136 (E_RNA)
where:
Base-Base interactions energy: -923.375
where: short stacking energy: -354.580
Base-Backbone interact. energy: 3.309
local terms energy: -343.815823
where:
bonds (distance) C4'-P energy: -52.341
bonds (distance) P-C4' energy: -72.409
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -49.017
tors. eta vs tors. theta energy: -101.529
Dist. restrs. and SS energy: 3.956 (S_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: 438
Temperature: 1.150000
Total energy: -1181.221934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.221934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.514242 (E_RNA)
where:
Base-Base interactions energy: -862.364
where: short stacking energy: -338.286
Base-Backbone interact. energy: 5.094
local terms energy: -327.244301
where:
bonds (distance) C4'-P energy: -66.614
bonds (distance) P-C4' energy: -60.750
flat angles C4'-P-C4' energy: -69.403
flat angles P-C4'-P energy: -33.273
tors. eta vs tors. theta energy: -97.204
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: 7, replica: 10
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1176.616121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.616121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.850042 (E_RNA)
where:
Base-Base interactions energy: -842.034
where: short stacking energy: -332.100
Base-Backbone interact. energy: 0.650
local terms energy: -340.465769
where:
bonds (distance) C4'-P energy: -56.877
bonds (distance) P-C4' energy: -57.346
flat angles C4'-P-C4' energy: -76.631
flat angles P-C4'-P energy: -57.698
tors. eta vs tors. theta energy: -91.915
Dist. restrs. and SS energy: 5.234 (S_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: 438
Temperature: 1.250000
Total energy: -1113.236956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.236956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.726284 (E_RNA)
where:
Base-Base interactions energy: -797.125
where: short stacking energy: -310.944
Base-Backbone interact. energy: -2.650
local terms energy: -320.951227
where:
bonds (distance) C4'-P energy: -52.239
bonds (distance) P-C4' energy: -67.075
flat angles C4'-P-C4' energy: -67.010
flat angles P-C4'-P energy: -55.606
tors. eta vs tors. theta energy: -79.021
Dist. restrs. and SS energy: 7.489 (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: 3
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -968.677992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.677992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.427916 (E_RNA)
where:
Base-Base interactions energy: -694.518
where: short stacking energy: -279.068
Base-Backbone interact. energy: 5.586
local terms energy: -308.496227
where:
bonds (distance) C4'-P energy: -53.801
bonds (distance) P-C4' energy: -63.327
flat angles C4'-P-C4' energy: -73.972
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -79.308
Dist. restrs. and SS energy: 28.750 (S_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: 438
Temperature: 1.350000
Total energy: -943.995383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.995383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.123091 (E_RNA)
where:
Base-Base interactions energy: -701.456
where: short stacking energy: -266.788
Base-Backbone interact. energy: 3.692
local terms energy: -262.358678
where:
bonds (distance) C4'-P energy: -49.660
bonds (distance) P-C4' energy: -61.769
flat angles C4'-P-C4' energy: -55.234
flat angles P-C4'-P energy: -33.611
tors. eta vs tors. theta energy: -62.084
Dist. restrs. and SS energy: 16.128 (S_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: -1385.628694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.628694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.606379 (E_RNA)
where:
Base-Base interactions energy: -976.323
where: short stacking energy: -406.231
Base-Backbone interact. energy: -2.122
local terms energy: -408.161029
where:
bonds (distance) C4'-P energy: -74.657
bonds (distance) P-C4' energy: -83.596
flat angles C4'-P-C4' energy: -85.970
flat angles P-C4'-P energy: -52.573
tors. eta vs tors. theta energy: -111.366
Dist. restrs. and SS energy: 0.978 (S_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: 439
Temperature: 0.950000
Total energy: -1351.101753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.101753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.998545 (E_RNA)
where:
Base-Base interactions energy: -963.491
where: short stacking energy: -390.704
Base-Backbone interact. energy: -2.722
local terms energy: -386.786186
where:
bonds (distance) C4'-P energy: -66.409
bonds (distance) P-C4' energy: -61.718
flat angles C4'-P-C4' energy: -86.184
flat angles P-C4'-P energy: -57.706
tors. eta vs tors. theta energy: -114.769
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: 2
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1303.174854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.174854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.780695 (E_RNA)
where:
Base-Base interactions energy: -924.350
where: short stacking energy: -385.493
Base-Backbone interact. energy: -1.278
local terms energy: -380.152603
where:
bonds (distance) C4'-P energy: -67.626
bonds (distance) P-C4' energy: -72.414
flat angles C4'-P-C4' energy: -79.512
flat angles P-C4'-P energy: -45.409
tors. eta vs tors. theta energy: -115.191
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: 4, replica: 4
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1287.756163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.947955 (E_RNA)
where:
Base-Base interactions energy: -906.618
where: short stacking energy: -372.993
Base-Backbone interact. energy: -0.100
local terms energy: -386.229784
where:
bonds (distance) C4'-P energy: -77.000
bonds (distance) P-C4' energy: -63.500
flat angles C4'-P-C4' energy: -85.244
flat angles P-C4'-P energy: -52.931
tors. eta vs tors. theta energy: -107.555
Dist. restrs. and SS energy: 5.192 (S_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: 439
Temperature: 1.100000
Total energy: -1216.944149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.190300 (E_RNA)
where:
Base-Base interactions energy: -873.637
where: short stacking energy: -347.905
Base-Backbone interact. energy: -2.630
local terms energy: -345.923226
where:
bonds (distance) C4'-P energy: -57.893
bonds (distance) P-C4' energy: -64.104
flat angles C4'-P-C4' energy: -71.240
flat angles P-C4'-P energy: -54.358
tors. eta vs tors. theta energy: -98.329
Dist. restrs. and SS energy: 5.246 (S_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: 439
Temperature: 1.150000
Total energy: -1200.655974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.655974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.947451 (E_RNA)
where:
Base-Base interactions energy: -847.795
where: short stacking energy: -338.876
Base-Backbone interact. energy: 1.547
local terms energy: -357.700208
where:
bonds (distance) C4'-P energy: -77.320
bonds (distance) P-C4' energy: -60.420
flat angles C4'-P-C4' energy: -75.442
flat angles P-C4'-P energy: -52.961
tors. eta vs tors. theta energy: -91.557
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: 7, replica: 1
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1152.271411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.271411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.120304 (E_RNA)
where:
Base-Base interactions energy: -837.708
where: short stacking energy: -316.475
Base-Backbone interact. energy: 0.133
local terms energy: -318.544859
where:
bonds (distance) C4'-P energy: -55.917
bonds (distance) P-C4' energy: -66.862
flat angles C4'-P-C4' energy: -75.453
flat angles P-C4'-P energy: -33.420
tors. eta vs tors. theta energy: -86.893
Dist. restrs. and SS energy: 3.849 (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: 6
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -1109.197049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.197049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.850005 (E_RNA)
where:
Base-Base interactions energy: -797.139
where: short stacking energy: -314.841
Base-Backbone interact. energy: -1.718
local terms energy: -323.992299
where:
bonds (distance) C4'-P energy: -67.511
bonds (distance) P-C4' energy: -66.461
flat angles C4'-P-C4' energy: -70.701
flat angles P-C4'-P energy: -41.889
tors. eta vs tors. theta energy: -77.431
Dist. restrs. and SS energy: 13.653 (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: 3
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -971.663214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.663214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.843361 (E_RNA)
where:
Base-Base interactions energy: -693.757
where: short stacking energy: -262.192
Base-Backbone interact. energy: -2.499
local terms energy: -289.588280
where:
bonds (distance) C4'-P energy: -52.606
bonds (distance) P-C4' energy: -64.258
flat angles C4'-P-C4' energy: -59.772
flat angles P-C4'-P energy: -38.463
tors. eta vs tors. theta energy: -74.490
Dist. restrs. and SS energy: 14.180 (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: 9
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -982.948882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.948882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.252023 (E_RNA)
where:
Base-Base interactions energy: -719.826
where: short stacking energy: -269.056
Base-Backbone interact. energy: 3.211
local terms energy: -278.637428
where:
bonds (distance) C4'-P energy: -45.186
bonds (distance) P-C4' energy: -56.423
flat angles C4'-P-C4' energy: -67.331
flat angles P-C4'-P energy: -34.891
tors. eta vs tors. theta energy: -74.806
Dist. restrs. and SS energy: 12.303 (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: 8
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1387.947953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.947953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.638891 (E_RNA)
where:
Base-Base interactions energy: -994.575
where: short stacking energy: -407.366
Base-Backbone interact. energy: -1.019
local terms energy: -394.044568
where:
bonds (distance) C4'-P energy: -76.046
bonds (distance) P-C4' energy: -70.617
flat angles C4'-P-C4' energy: -77.510
flat angles P-C4'-P energy: -55.024
tors. eta vs tors. theta energy: -114.847
Dist. restrs. and SS energy: 1.691 (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: 5
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1370.944396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.944396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.769127 (E_RNA)
where:
Base-Base interactions energy: -977.487
where: short stacking energy: -381.007
Base-Backbone interact. energy: -2.672
local terms energy: -391.609812
where:
bonds (distance) C4'-P energy: -66.183
bonds (distance) P-C4' energy: -73.590
flat angles C4'-P-C4' energy: -84.488
flat angles P-C4'-P energy: -56.330
tors. eta vs tors. theta energy: -111.019
Dist. restrs. and SS energy: 0.825 (S_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: 440
Temperature: 1.000000
Total energy: -1312.339284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.339284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.436050 (E_RNA)
where:
Base-Base interactions energy: -961.969
where: short stacking energy: -382.869
Base-Backbone interact. energy: -0.202
local terms energy: -354.265100
where:
bonds (distance) C4'-P energy: -57.503
bonds (distance) P-C4' energy: -52.473
flat angles C4'-P-C4' energy: -85.384
flat angles P-C4'-P energy: -58.398
tors. eta vs tors. theta energy: -100.508
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: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1298.343756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.343756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.669026 (E_RNA)
where:
Base-Base interactions energy: -934.213
where: short stacking energy: -384.304
Base-Backbone interact. energy: -3.158
local terms energy: -363.298044
where:
bonds (distance) C4'-P energy: -64.738
bonds (distance) P-C4' energy: -51.002
flat angles C4'-P-C4' energy: -82.751
flat angles P-C4'-P energy: -51.454
tors. eta vs tors. theta energy: -113.353
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: 5, replica: 7
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1250.765377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.765377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.019435 (E_RNA)
where:
Base-Base interactions energy: -897.067
where: short stacking energy: -369.868
Base-Backbone interact. energy: -0.758
local terms energy: -357.194428
where:
bonds (distance) C4'-P energy: -62.057
bonds (distance) P-C4' energy: -57.300
flat angles C4'-P-C4' energy: -80.558
flat angles P-C4'-P energy: -55.084
tors. eta vs tors. theta energy: -102.196
Dist. restrs. and SS energy: 4.254 (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: 10
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1209.034954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.034954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.380233 (E_RNA)
where:
Base-Base interactions energy: -842.578
where: short stacking energy: -336.133
Base-Backbone interact. energy: 0.101
local terms energy: -368.903582
where:
bonds (distance) C4'-P energy: -58.852
bonds (distance) P-C4' energy: -73.342
flat angles C4'-P-C4' energy: -77.343
flat angles P-C4'-P energy: -58.166
tors. eta vs tors. theta energy: -101.201
Dist. restrs. and SS energy: 2.345 (S_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: 440
Temperature: 1.200000
Total energy: -1168.744060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.985415 (E_RNA)
where:
Base-Base interactions energy: -838.102
where: short stacking energy: -321.904
Base-Backbone interact. energy: -0.012
local terms energy: -333.870960
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -63.941
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -49.818
tors. eta vs tors. theta energy: -90.191
Dist. restrs. and SS energy: 3.241 (S_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: 440
Temperature: 1.250000
Total energy: -1071.934178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.934178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.466309 (E_RNA)
where:
Base-Base interactions energy: -778.396
where: short stacking energy: -306.925
Base-Backbone interact. energy: -3.052
local terms energy: -306.018494
where:
bonds (distance) C4'-P energy: -49.218
bonds (distance) P-C4' energy: -62.056
flat angles C4'-P-C4' energy: -68.673
flat angles P-C4'-P energy: -41.705
tors. eta vs tors. theta energy: -84.366
Dist. restrs. and SS energy: 15.532 (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: 9
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -996.401691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.401691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.393453 (E_RNA)
where:
Base-Base interactions energy: -722.694
where: short stacking energy: -289.253
Base-Backbone interact. energy: 2.270
local terms energy: -285.969590
where:
bonds (distance) C4'-P energy: -48.832
bonds (distance) P-C4' energy: -61.290
flat angles C4'-P-C4' energy: -68.693
flat angles P-C4'-P energy: -28.479
tors. eta vs tors. theta energy: -78.675
Dist. restrs. and SS energy: 9.992 (S_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: 440
Temperature: 1.350000
Total energy: -918.544003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.544003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.303407 (E_RNA)
where:
Base-Base interactions energy: -653.844
where: short stacking energy: -249.457
Base-Backbone interact. energy: -1.670
local terms energy: -278.789114
where:
bonds (distance) C4'-P energy: -45.072
bonds (distance) P-C4' energy: -54.346
flat angles C4'-P-C4' energy: -59.966
flat angles P-C4'-P energy: -39.126
tors. eta vs tors. theta energy: -80.280
Dist. restrs. and SS energy: 15.759 (S_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: 441
Temperature: 0.900000
Total energy: -1385.166568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.556484 (E_RNA)
where:
Base-Base interactions energy: -988.777
where: short stacking energy: -404.038
Base-Backbone interact. energy: -2.597
local terms energy: -395.182076
where:
bonds (distance) C4'-P energy: -60.355
bonds (distance) P-C4' energy: -72.654
flat angles C4'-P-C4' energy: -86.224
flat angles P-C4'-P energy: -63.819
tors. eta vs tors. theta energy: -112.130
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: 2, replica: 5
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1372.079609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.079609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.152709 (E_RNA)
where:
Base-Base interactions energy: -964.594
where: short stacking energy: -394.483
Base-Backbone interact. energy: -1.532
local terms energy: -408.026896
where:
bonds (distance) C4'-P energy: -74.932
bonds (distance) P-C4' energy: -73.919
flat angles C4'-P-C4' energy: -84.739
flat angles P-C4'-P energy: -57.210
tors. eta vs tors. theta energy: -117.227
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: 4
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1325.096425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.096425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.525931 (E_RNA)
where:
Base-Base interactions energy: -944.606
where: short stacking energy: -371.668
Base-Backbone interact. energy: -0.178
local terms energy: -383.741437
where:
bonds (distance) C4'-P energy: -68.507
bonds (distance) P-C4' energy: -75.296
flat angles C4'-P-C4' energy: -82.690
flat angles P-C4'-P energy: -49.182
tors. eta vs tors. theta energy: -108.067
Dist. restrs. and SS energy: 3.430 (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: 2
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1291.924056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.378120 (E_RNA)
where:
Base-Base interactions energy: -914.547
where: short stacking energy: -371.701
Base-Backbone interact. energy: -2.884
local terms energy: -375.947071
where:
bonds (distance) C4'-P energy: -67.049
bonds (distance) P-C4' energy: -71.292
flat angles C4'-P-C4' energy: -77.839
flat angles P-C4'-P energy: -51.176
tors. eta vs tors. theta energy: -108.592
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: 7
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1249.275027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.275027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.306591 (E_RNA)
where:
Base-Base interactions energy: -899.088
where: short stacking energy: -338.408
Base-Backbone interact. energy: 0.563
local terms energy: -357.781058
where:
bonds (distance) C4'-P energy: -56.358
bonds (distance) P-C4' energy: -74.975
flat angles C4'-P-C4' energy: -83.582
flat angles P-C4'-P energy: -43.892
tors. eta vs tors. theta energy: -98.974
Dist. restrs. and SS energy: 7.032 (S_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: 441
Temperature: 1.150000
Total energy: -1183.311639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.311639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.834418 (E_RNA)
where:
Base-Base interactions energy: -850.016
where: short stacking energy: -347.448
Base-Backbone interact. energy: -0.945
local terms energy: -335.873049
where:
bonds (distance) C4'-P energy: -60.848
bonds (distance) P-C4' energy: -66.472
flat angles C4'-P-C4' energy: -77.419
flat angles P-C4'-P energy: -36.550
tors. eta vs tors. theta energy: -94.584
Dist. restrs. and SS energy: 3.523 (S_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: 441
Temperature: 1.200000
Total energy: -1178.774751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.774751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.838983 (E_RNA)
where:
Base-Base interactions energy: -837.183
where: short stacking energy: -333.862
Base-Backbone interact. energy: -2.870
local terms energy: -340.785814
where:
bonds (distance) C4'-P energy: -59.040
bonds (distance) P-C4' energy: -65.962
flat angles C4'-P-C4' energy: -73.798
flat angles P-C4'-P energy: -46.268
tors. eta vs tors. theta energy: -95.718
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: 8, replica: 6
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1079.964105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.964105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.711527 (E_RNA)
where:
Base-Base interactions energy: -775.448
where: short stacking energy: -297.582
Base-Backbone interact. energy: -4.069
local terms energy: -307.193641
where:
bonds (distance) C4'-P energy: -54.682
bonds (distance) P-C4' energy: -67.407
flat angles C4'-P-C4' energy: -73.293
flat angles P-C4'-P energy: -40.271
tors. eta vs tors. theta energy: -71.541
Dist. restrs. and SS energy: 6.747 (S_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: 441
Temperature: 1.300000
Total energy: -977.742766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.742766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.006749 (E_RNA)
where:
Base-Base interactions energy: -697.517
where: short stacking energy: -283.966
Base-Backbone interact. energy: 1.274
local terms energy: -297.764154
where:
bonds (distance) C4'-P energy: -49.982
bonds (distance) P-C4' energy: -53.195
flat angles C4'-P-C4' energy: -74.741
flat angles P-C4'-P energy: -42.838
tors. eta vs tors. theta energy: -77.008
Dist. restrs. and SS energy: 16.264 (S_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: 441
Temperature: 1.350000
Total energy: -881.353962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.523096 (E_RNA)
where:
Base-Base interactions energy: -663.926
where: short stacking energy: -260.133
Base-Backbone interact. energy: 3.006
local terms energy: -235.603635
where:
bonds (distance) C4'-P energy: -48.819
bonds (distance) P-C4' energy: -36.608
flat angles C4'-P-C4' energy: -52.354
flat angles P-C4'-P energy: -33.567
tors. eta vs tors. theta energy: -64.256
Dist. restrs. and SS energy: 15.169 (S_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: -1401.325793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.325793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.309559 (E_RNA)
where:
Base-Base interactions energy: -987.952
where: short stacking energy: -396.920
Base-Backbone interact. energy: -1.734
local terms energy: -412.624275
where:
bonds (distance) C4'-P energy: -68.708
bonds (distance) P-C4' energy: -82.101
flat angles C4'-P-C4' energy: -81.315
flat angles P-C4'-P energy: -61.115
tors. eta vs tors. theta energy: -119.386
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: 2, replica: 8
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1386.060681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.060681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.006662 (E_RNA)
where:
Base-Base interactions energy: -1000.411
where: short stacking energy: -421.186
Base-Backbone interact. energy: -0.972
local terms energy: -386.624153
where:
bonds (distance) C4'-P energy: -73.749
bonds (distance) P-C4' energy: -68.062
flat angles C4'-P-C4' energy: -76.421
flat angles P-C4'-P energy: -55.038
tors. eta vs tors. theta energy: -113.353
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: 4
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1308.931764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.931764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.121705 (E_RNA)
where:
Base-Base interactions energy: -947.123
where: short stacking energy: -380.434
Base-Backbone interact. energy: -0.101
local terms energy: -365.897772
where:
bonds (distance) C4'-P energy: -65.257
bonds (distance) P-C4' energy: -66.515
flat angles C4'-P-C4' energy: -76.681
flat angles P-C4'-P energy: -51.655
tors. eta vs tors. theta energy: -105.790
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: 4, replica: 2
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1294.517678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.517678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.044352 (E_RNA)
where:
Base-Base interactions energy: -935.317
where: short stacking energy: -385.188
Base-Backbone interact. energy: -1.984
local terms energy: -358.743992
where:
bonds (distance) C4'-P energy: -67.330
bonds (distance) P-C4' energy: -62.637
flat angles C4'-P-C4' energy: -75.710
flat angles P-C4'-P energy: -40.200
tors. eta vs tors. theta energy: -112.867
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: 5, replica: 7
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1243.631325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.631325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.202857 (E_RNA)
where:
Base-Base interactions energy: -909.513
where: short stacking energy: -364.100
Base-Backbone interact. energy: -1.634
local terms energy: -337.055525
where:
bonds (distance) C4'-P energy: -65.757
bonds (distance) P-C4' energy: -53.493
flat angles C4'-P-C4' energy: -74.893
flat angles P-C4'-P energy: -44.688
tors. eta vs tors. theta energy: -98.224
Dist. restrs. and SS energy: 4.572 (S_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: 442
Temperature: 1.150000
Total energy: -1165.506793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.506793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.584901 (E_RNA)
where:
Base-Base interactions energy: -821.826
where: short stacking energy: -346.089
Base-Backbone interact. energy: 6.188
local terms energy: -356.946698
where:
bonds (distance) C4'-P energy: -63.432
bonds (distance) P-C4' energy: -65.821
flat angles C4'-P-C4' energy: -72.149
flat angles P-C4'-P energy: -55.919
tors. eta vs tors. theta energy: -99.626
Dist. restrs. and SS energy: 7.078 (S_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: 442
Temperature: 1.200000
Total energy: -1155.757947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.757947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.667193 (E_RNA)
where:
Base-Base interactions energy: -825.123
where: short stacking energy: -325.623
Base-Backbone interact. energy: 1.454
local terms energy: -336.998120
where:
bonds (distance) C4'-P energy: -59.398
bonds (distance) P-C4' energy: -61.725
flat angles C4'-P-C4' energy: -73.290
flat angles P-C4'-P energy: -49.649
tors. eta vs tors. theta energy: -92.936
Dist. restrs. and SS energy: 4.909 (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: 6
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -1087.423020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.423020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.171086 (E_RNA)
where:
Base-Base interactions energy: -797.154
where: short stacking energy: -308.067
Base-Backbone interact. energy: -0.601
local terms energy: -302.415738
where:
bonds (distance) C4'-P energy: -44.335
bonds (distance) P-C4' energy: -70.254
flat angles C4'-P-C4' energy: -68.738
flat angles P-C4'-P energy: -48.913
tors. eta vs tors. theta energy: -70.176
Dist. restrs. and SS energy: 12.748 (S_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: 442
Temperature: 1.300000
Total energy: -932.965387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.965387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.005250 (E_RNA)
where:
Base-Base interactions energy: -669.358
where: short stacking energy: -259.255
Base-Backbone interact. energy: -2.483
local terms energy: -282.164150
where:
bonds (distance) C4'-P energy: -53.974
bonds (distance) P-C4' energy: -64.325
flat angles C4'-P-C4' energy: -62.003
flat angles P-C4'-P energy: -32.965
tors. eta vs tors. theta energy: -68.897
Dist. restrs. and SS energy: 21.040 (S_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: -952.820790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.820790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.247897 (E_RNA)
where:
Base-Base interactions energy: -686.837
where: short stacking energy: -248.306
Base-Backbone interact. energy: -1.466
local terms energy: -277.944156
where:
bonds (distance) C4'-P energy: -58.478
bonds (distance) P-C4' energy: -52.835
flat angles C4'-P-C4' energy: -71.573
flat angles P-C4'-P energy: -39.717
tors. eta vs tors. theta energy: -55.342
Dist. restrs. and SS energy: 13.427 (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: 5
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1401.021824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.021824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.524717 (E_RNA)
where:
Base-Base interactions energy: -1010.163
where: short stacking energy: -412.905
Base-Backbone interact. energy: -2.607
local terms energy: -389.754725
where:
bonds (distance) C4'-P energy: -64.153
bonds (distance) P-C4' energy: -71.312
flat angles C4'-P-C4' energy: -82.233
flat angles P-C4'-P energy: -51.750
tors. eta vs tors. theta energy: -120.306
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: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1351.415630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.415630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.084830 (E_RNA)
where:
Base-Base interactions energy: -957.571
where: short stacking energy: -387.967
Base-Backbone interact. energy: -1.075
local terms energy: -395.438913
where:
bonds (distance) C4'-P energy: -76.732
bonds (distance) P-C4' energy: -75.850
flat angles C4'-P-C4' energy: -80.378
flat angles P-C4'-P energy: -55.552
tors. eta vs tors. theta energy: -106.927
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: 3, replica: 8
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1323.392173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.392173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.878317 (E_RNA)
where:
Base-Base interactions energy: -956.121
where: short stacking energy: -364.856
Base-Backbone interact. energy: -2.622
local terms energy: -367.135777
where:
bonds (distance) C4'-P energy: -65.487
bonds (distance) P-C4' energy: -72.982
flat angles C4'-P-C4' energy: -81.335
flat angles P-C4'-P energy: -47.566
tors. eta vs tors. theta energy: -99.766
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: 4, replica: 2
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1291.861995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.861995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.999112 (E_RNA)
where:
Base-Base interactions energy: -931.471
where: short stacking energy: -383.884
Base-Backbone interact. energy: -1.781
local terms energy: -360.747377
where:
bonds (distance) C4'-P energy: -63.168
bonds (distance) P-C4' energy: -69.429
flat angles C4'-P-C4' energy: -82.008
flat angles P-C4'-P energy: -38.467
tors. eta vs tors. theta energy: -107.675
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: 5, replica: 7
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1217.799708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.799708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.995047 (E_RNA)
where:
Base-Base interactions energy: -879.663
where: short stacking energy: -338.416
Base-Backbone interact. energy: 0.740
local terms energy: -344.072700
where:
bonds (distance) C4'-P energy: -56.688
bonds (distance) P-C4' energy: -63.814
flat angles C4'-P-C4' energy: -71.881
flat angles P-C4'-P energy: -58.811
tors. eta vs tors. theta energy: -92.878
Dist. restrs. and SS energy: 5.195 (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: 10
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1188.454949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.454949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.950757 (E_RNA)
where:
Base-Base interactions energy: -859.308
where: short stacking energy: -346.187
Base-Backbone interact. energy: 1.933
local terms energy: -334.575605
where:
bonds (distance) C4'-P energy: -59.729
bonds (distance) P-C4' energy: -73.594
flat angles C4'-P-C4' energy: -65.143
flat angles P-C4'-P energy: -47.581
tors. eta vs tors. theta energy: -88.528
Dist. restrs. and SS energy: 3.496 (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: 1
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -1134.156047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.156047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.414812 (E_RNA)
where:
Base-Base interactions energy: -796.009
where: short stacking energy: -328.755
Base-Backbone interact. energy: 0.797
local terms energy: -347.203329
where:
bonds (distance) C4'-P energy: -62.365
bonds (distance) P-C4' energy: -71.687
flat angles C4'-P-C4' energy: -61.302
flat angles P-C4'-P energy: -50.078
tors. eta vs tors. theta energy: -101.770
Dist. restrs. and SS energy: 8.259 (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: 443
Temperature: 1.250000
Total energy: -1099.064568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.064568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.097828 (E_RNA)
where:
Base-Base interactions energy: -821.647
where: short stacking energy: -326.091
Base-Backbone interact. energy: 2.538
local terms energy: -290.988821
where:
bonds (distance) C4'-P energy: -54.386
bonds (distance) P-C4' energy: -54.056
flat angles C4'-P-C4' energy: -62.554
flat angles P-C4'-P energy: -40.409
tors. eta vs tors. theta energy: -79.584
Dist. restrs. and SS energy: 11.033 (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: 3
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -941.098206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.098206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.049156 (E_RNA)
where:
Base-Base interactions energy: -675.134
where: short stacking energy: -273.019
Base-Backbone interact. energy: 6.992
local terms energy: -287.906796
where:
bonds (distance) C4'-P energy: -64.800
bonds (distance) P-C4' energy: -57.858
flat angles C4'-P-C4' energy: -72.229
flat angles P-C4'-P energy: -30.895
tors. eta vs tors. theta energy: -62.124
Dist. restrs. and SS energy: 14.951 (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: 9
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -956.496775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.496775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.009372 (E_RNA)
where:
Base-Base interactions energy: -678.188
where: short stacking energy: -274.501
Base-Backbone interact. energy: 1.604
local terms energy: -294.425206
where:
bonds (distance) C4'-P energy: -45.929
bonds (distance) P-C4' energy: -62.424
flat angles C4'-P-C4' energy: -65.183
flat angles P-C4'-P energy: -40.740
tors. eta vs tors. theta energy: -80.149
Dist. restrs. and SS energy: 14.513 (S_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: -1390.430929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.430929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.131480 (E_RNA)
where:
Base-Base interactions energy: -985.347
where: short stacking energy: -403.746
Base-Backbone interact. energy: -2.661
local terms energy: -404.123118
where:
bonds (distance) C4'-P energy: -69.485
bonds (distance) P-C4' energy: -76.020
flat angles C4'-P-C4' energy: -83.414
flat angles P-C4'-P energy: -57.592
tors. eta vs tors. theta energy: -117.611
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: 4
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1362.217969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.217969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.500418 (E_RNA)
where:
Base-Base interactions energy: -988.477
where: short stacking energy: -397.775
Base-Backbone interact. energy: 1.911
local terms energy: -380.933702
where:
bonds (distance) C4'-P energy: -63.573
bonds (distance) P-C4' energy: -68.848
flat angles C4'-P-C4' energy: -85.978
flat angles P-C4'-P energy: -55.110
tors. eta vs tors. theta energy: -107.425
Dist. restrs. and SS energy: 5.282 (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: 8
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1333.525462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.525462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.153786 (E_RNA)
where:
Base-Base interactions energy: -940.023
where: short stacking energy: -395.268
Base-Backbone interact. energy: -1.059
local terms energy: -397.072525
where:
bonds (distance) C4'-P energy: -65.382
bonds (distance) P-C4' energy: -70.313
flat angles C4'-P-C4' energy: -82.275
flat angles P-C4'-P energy: -57.193
tors. eta vs tors. theta energy: -121.909
Dist. restrs. and SS energy: 4.628 (S_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: 444
Temperature: 1.050000
Total energy: -1286.080702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.080702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.536187 (E_RNA)
where:
Base-Base interactions energy: -907.661
where: short stacking energy: -380.729
Base-Backbone interact. energy: -2.392
local terms energy: -377.482720
where:
bonds (distance) C4'-P energy: -67.900
bonds (distance) P-C4' energy: -73.464
flat angles C4'-P-C4' energy: -69.858
flat angles P-C4'-P energy: -53.060
tors. eta vs tors. theta energy: -113.201
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: 7
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1257.853177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.853177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.905990 (E_RNA)
where:
Base-Base interactions energy: -896.470
where: short stacking energy: -361.805
Base-Backbone interact. energy: -1.217
local terms energy: -362.219349
where:
bonds (distance) C4'-P energy: -56.203
bonds (distance) P-C4' energy: -66.115
flat angles C4'-P-C4' energy: -78.719
flat angles P-C4'-P energy: -59.127
tors. eta vs tors. theta energy: -102.055
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: 6, replica: 10
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1163.264628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.264628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.073853 (E_RNA)
where:
Base-Base interactions energy: -820.595
where: short stacking energy: -344.615
Base-Backbone interact. energy: 0.158
local terms energy: -347.637508
where:
bonds (distance) C4'-P energy: -58.968
bonds (distance) P-C4' energy: -69.271
flat angles C4'-P-C4' energy: -75.351
flat angles P-C4'-P energy: -58.127
tors. eta vs tors. theta energy: -85.920
Dist. restrs. and SS energy: 4.809 (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: 6
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1132.591193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.591193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.797125 (E_RNA)
where:
Base-Base interactions energy: -836.925
where: short stacking energy: -327.474
Base-Backbone interact. energy: 1.567
local terms energy: -305.439036
where:
bonds (distance) C4'-P energy: -47.038
bonds (distance) P-C4' energy: -51.762
flat angles C4'-P-C4' energy: -74.808
flat angles P-C4'-P energy: -53.359
tors. eta vs tors. theta energy: -78.473
Dist. restrs. and SS energy: 8.206 (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: 444
Temperature: 1.250000
Total energy: -1115.979929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.979929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.249561 (E_RNA)
where:
Base-Base interactions energy: -799.763
where: short stacking energy: -308.797
Base-Backbone interact. energy: -1.990
local terms energy: -320.496614
where:
bonds (distance) C4'-P energy: -56.873
bonds (distance) P-C4' energy: -71.168
flat angles C4'-P-C4' energy: -64.802
flat angles P-C4'-P energy: -34.263
tors. eta vs tors. theta energy: -93.390
Dist. restrs. and SS energy: 6.270 (S_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: 444
Temperature: 1.300000
Total energy: -982.387983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.387983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.712439 (E_RNA)
where:
Base-Base interactions energy: -702.771
where: short stacking energy: -276.542
Base-Backbone interact. energy: 2.130
local terms energy: -295.071335
where:
bonds (distance) C4'-P energy: -62.709
bonds (distance) P-C4' energy: -59.276
flat angles C4'-P-C4' energy: -64.748
flat angles P-C4'-P energy: -34.162
tors. eta vs tors. theta energy: -74.177
Dist. restrs. and SS energy: 13.324 (S_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: 444
Temperature: 1.350000
Total energy: -839.909631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.909631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.213145 (E_RNA)
where:
Base-Base interactions energy: -597.208
where: short stacking energy: -231.378
Base-Backbone interact. energy: -0.611
local terms energy: -270.394434
where:
bonds (distance) C4'-P energy: -58.928
bonds (distance) P-C4' energy: -66.197
flat angles C4'-P-C4' energy: -55.704
flat angles P-C4'-P energy: -36.924
tors. eta vs tors. theta energy: -52.641
Dist. restrs. and SS energy: 28.304 (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: 5
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1387.743884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.743884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.596533 (E_RNA)
where:
Base-Base interactions energy: -981.891
where: short stacking energy: -394.650
Base-Backbone interact. energy: -2.360
local terms energy: -405.345048
where:
bonds (distance) C4'-P energy: -65.890
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -87.005
flat angles P-C4'-P energy: -63.326
tors. eta vs tors. theta energy: -118.717
Dist. restrs. and SS energy: 1.853 (S_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: 445
Temperature: 0.950000
Total energy: -1338.254500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.254500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.186643 (E_RNA)
where:
Base-Base interactions energy: -952.757
where: short stacking energy: -381.770
Base-Backbone interact. energy: -1.371
local terms energy: -388.058510
where:
bonds (distance) C4'-P energy: -63.098
bonds (distance) P-C4' energy: -70.836
flat angles C4'-P-C4' energy: -85.561
flat angles P-C4'-P energy: -60.729
tors. eta vs tors. theta energy: -107.835
Dist. restrs. and SS energy: 3.932 (S_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: 445
Temperature: 1.000000
Total energy: -1335.905221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.905221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.212626 (E_RNA)
where:
Base-Base interactions energy: -957.657
where: short stacking energy: -385.750
Base-Backbone interact. energy: -1.204
local terms energy: -379.351351
where:
bonds (distance) C4'-P energy: -65.181
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -83.770
flat angles P-C4'-P energy: -51.475
tors. eta vs tors. theta energy: -106.725
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: 4, replica: 2
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1257.575821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.575821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.360971 (E_RNA)
where:
Base-Base interactions energy: -904.666
where: short stacking energy: -371.802
Base-Backbone interact. energy: -1.255
local terms energy: -353.440270
where:
bonds (distance) C4'-P energy: -64.201
bonds (distance) P-C4' energy: -67.611
flat angles C4'-P-C4' energy: -68.775
flat angles P-C4'-P energy: -46.670
tors. eta vs tors. theta energy: -106.184
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: 5, replica: 7
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1227.968200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.968200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.528119 (E_RNA)
where:
Base-Base interactions energy: -881.359
where: short stacking energy: -348.797
Base-Backbone interact. energy: -0.434
local terms energy: -348.735141
where:
bonds (distance) C4'-P energy: -63.832
bonds (distance) P-C4' energy: -68.800
flat angles C4'-P-C4' energy: -70.121
flat angles P-C4'-P energy: -44.188
tors. eta vs tors. theta energy: -101.794
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: 6, replica: 10
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1192.371237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.035573 (E_RNA)
where:
Base-Base interactions energy: -837.197
where: short stacking energy: -338.335
Base-Backbone interact. energy: -0.109
local terms energy: -357.729583
where:
bonds (distance) C4'-P energy: -67.756
bonds (distance) P-C4' energy: -64.205
flat angles C4'-P-C4' energy: -80.166
flat angles P-C4'-P energy: -56.385
tors. eta vs tors. theta energy: -89.218
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: 7, replica: 6
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1122.807273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.807273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.101879 (E_RNA)
where:
Base-Base interactions energy: -824.152
where: short stacking energy: -312.160
Base-Backbone interact. energy: 0.904
local terms energy: -306.853691
where:
bonds (distance) C4'-P energy: -66.592
bonds (distance) P-C4' energy: -55.971
flat angles C4'-P-C4' energy: -63.322
flat angles P-C4'-P energy: -38.002
tors. eta vs tors. theta energy: -82.966
Dist. restrs. and SS energy: 7.295 (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: 1
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -1113.561651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.561651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.875206 (E_RNA)
where:
Base-Base interactions energy: -798.359
where: short stacking energy: -312.839
Base-Backbone interact. energy: 1.666
local terms energy: -323.182264
where:
bonds (distance) C4'-P energy: -57.807
bonds (distance) P-C4' energy: -58.507
flat angles C4'-P-C4' energy: -69.609
flat angles P-C4'-P energy: -38.841
tors. eta vs tors. theta energy: -98.418
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: 9, replica: 9
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -986.938783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.938783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.677290 (E_RNA)
where:
Base-Base interactions energy: -709.002
where: short stacking energy: -278.466
Base-Backbone interact. energy: -0.146
local terms energy: -294.529167
where:
bonds (distance) C4'-P energy: -62.615
bonds (distance) P-C4' energy: -54.562
flat angles C4'-P-C4' energy: -67.585
flat angles P-C4'-P energy: -43.901
tors. eta vs tors. theta energy: -65.866
Dist. restrs. and SS energy: 16.739 (S_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: 445
Temperature: 1.350000
Total energy: -874.690304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.690304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.229855 (E_RNA)
where:
Base-Base interactions energy: -632.463
where: short stacking energy: -236.626
Base-Backbone interact. energy: -2.120
local terms energy: -260.646198
where:
bonds (distance) C4'-P energy: -59.110
bonds (distance) P-C4' energy: -56.168
flat angles C4'-P-C4' energy: -53.524
flat angles P-C4'-P energy: -34.340
tors. eta vs tors. theta energy: -57.504
Dist. restrs. and SS energy: 20.540 (S_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: -1381.568855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.568855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.129623 (E_RNA)
where:
Base-Base interactions energy: -981.342
where: short stacking energy: -388.798
Base-Backbone interact. energy: -2.015
local terms energy: -399.772794
where:
bonds (distance) C4'-P energy: -74.820
bonds (distance) P-C4' energy: -74.212
flat angles C4'-P-C4' energy: -83.527
flat angles P-C4'-P energy: -54.706
tors. eta vs tors. theta energy: -112.507
Dist. restrs. and SS energy: 1.561 (S_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: 446
Temperature: 0.950000
Total energy: -1336.131026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.131026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.268389 (E_RNA)
where:
Base-Base interactions energy: -952.893
where: short stacking energy: -387.295
Base-Backbone interact. energy: -2.147
local terms energy: -388.227900
where:
bonds (distance) C4'-P energy: -76.273
bonds (distance) P-C4' energy: -75.072
flat angles C4'-P-C4' energy: -77.678
flat angles P-C4'-P energy: -51.292
tors. eta vs tors. theta energy: -107.913
Dist. restrs. and SS energy: 7.137 (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: 8
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1353.821512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.821512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.127414 (E_RNA)
where:
Base-Base interactions energy: -952.952
where: short stacking energy: -381.050
Base-Backbone interact. energy: 0.432
local terms energy: -403.607235
where:
bonds (distance) C4'-P energy: -68.802
bonds (distance) P-C4' energy: -81.103
flat angles C4'-P-C4' energy: -87.635
flat angles P-C4'-P energy: -49.679
tors. eta vs tors. theta energy: -116.388
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: 4, replica: 2
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1280.703658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.703658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.855298 (E_RNA)
where:
Base-Base interactions energy: -936.808
where: short stacking energy: -374.401
Base-Backbone interact. energy: -0.417
local terms energy: -344.630668
where:
bonds (distance) C4'-P energy: -64.583
bonds (distance) P-C4' energy: -59.440
flat angles C4'-P-C4' energy: -68.899
flat angles P-C4'-P energy: -44.287
tors. eta vs tors. theta energy: -107.422
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: 5, replica: 7
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1233.107375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.107375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.823492 (E_RNA)
where:
Base-Base interactions energy: -893.223
where: short stacking energy: -349.819
Base-Backbone interact. energy: -3.503
local terms energy: -341.098262
where:
bonds (distance) C4'-P energy: -58.383
bonds (distance) P-C4' energy: -67.036
flat angles C4'-P-C4' energy: -80.862
flat angles P-C4'-P energy: -37.500
tors. eta vs tors. theta energy: -97.318
Dist. restrs. and SS energy: 4.716 (S_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: 446
Temperature: 1.150000
Total energy: -1191.382879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.382879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.837382 (E_RNA)
where:
Base-Base interactions energy: -852.935
where: short stacking energy: -344.050
Base-Backbone interact. energy: 0.695
local terms energy: -341.597837
where:
bonds (distance) C4'-P energy: -62.596
bonds (distance) P-C4' energy: -58.948
flat angles C4'-P-C4' energy: -71.788
flat angles P-C4'-P energy: -54.229
tors. eta vs tors. theta energy: -94.036
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: 7, replica: 1
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -1134.486078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.486078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.656414 (E_RNA)
where:
Base-Base interactions energy: -802.800
where: short stacking energy: -327.240
Base-Backbone interact. energy: -0.350
local terms energy: -337.506404
where:
bonds (distance) C4'-P energy: -66.923
bonds (distance) P-C4' energy: -61.654
flat angles C4'-P-C4' energy: -70.302
flat angles P-C4'-P energy: -49.187
tors. eta vs tors. theta energy: -89.440
Dist. restrs. and SS energy: 6.170 (S_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: 446
Temperature: 1.250000
Total energy: -1101.662597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.662597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.077373 (E_RNA)
where:
Base-Base interactions energy: -808.076
where: short stacking energy: -303.897
Base-Backbone interact. energy: -2.536
local terms energy: -299.465403
where:
bonds (distance) C4'-P energy: -60.610
bonds (distance) P-C4' energy: -62.795
flat angles C4'-P-C4' energy: -66.523
flat angles P-C4'-P energy: -41.747
tors. eta vs tors. theta energy: -67.792
Dist. restrs. and SS energy: 8.415 (S_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: -1039.431513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.431513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.544218 (E_RNA)
where:
Base-Base interactions energy: -745.931
where: short stacking energy: -291.839
Base-Backbone interact. energy: 0.915
local terms energy: -303.528666
where:
bonds (distance) C4'-P energy: -58.587
bonds (distance) P-C4' energy: -47.148
flat angles C4'-P-C4' energy: -64.941
flat angles P-C4'-P energy: -48.432
tors. eta vs tors. theta energy: -84.420
Dist. restrs. and SS energy: 9.113 (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: 446
Temperature: 1.350000
Total energy: -836.901679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.901679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.061350 (E_RNA)
where:
Base-Base interactions energy: -626.165
where: short stacking energy: -239.092
Base-Backbone interact. energy: 0.376
local terms energy: -227.272448
where:
bonds (distance) C4'-P energy: -47.561
bonds (distance) P-C4' energy: -36.956
flat angles C4'-P-C4' energy: -50.960
flat angles P-C4'-P energy: -38.100
tors. eta vs tors. theta energy: -53.696
Dist. restrs. and SS energy: 16.160 (S_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: -1384.169308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.169308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.774366 (E_RNA)
where:
Base-Base interactions energy: -974.002
where: short stacking energy: -400.412
Base-Backbone interact. energy: -1.983
local terms energy: -409.789948
where:
bonds (distance) C4'-P energy: -70.760
bonds (distance) P-C4' energy: -82.609
flat angles C4'-P-C4' energy: -84.202
flat angles P-C4'-P energy: -56.772
tors. eta vs tors. theta energy: -115.447
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: 2, replica: 8
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1372.334523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.334523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.572265 (E_RNA)
where:
Base-Base interactions energy: -983.930
where: short stacking energy: -410.745
Base-Backbone interact. energy: -0.821
local terms energy: -388.822011
where:
bonds (distance) C4'-P energy: -64.912
bonds (distance) P-C4' energy: -83.141
flat angles C4'-P-C4' energy: -78.762
flat angles P-C4'-P energy: -49.197
tors. eta vs tors. theta energy: -112.811
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: 4
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1299.373188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.373188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.374644 (E_RNA)
where:
Base-Base interactions energy: -924.965
where: short stacking energy: -362.933
Base-Backbone interact. energy: 0.056
local terms energy: -380.465807
where:
bonds (distance) C4'-P energy: -66.233
bonds (distance) P-C4' energy: -71.635
flat angles C4'-P-C4' energy: -80.095
flat angles P-C4'-P energy: -57.327
tors. eta vs tors. theta energy: -105.176
Dist. restrs. and SS energy: 6.001 (S_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: 447
Temperature: 1.050000
Total energy: -1269.299274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.299274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.559306 (E_RNA)
where:
Base-Base interactions energy: -905.571
where: short stacking energy: -371.980
Base-Backbone interact. energy: -0.575
local terms energy: -365.412777
where:
bonds (distance) C4'-P energy: -72.644
bonds (distance) P-C4' energy: -63.279
flat angles C4'-P-C4' energy: -69.273
flat angles P-C4'-P energy: -51.853
tors. eta vs tors. theta energy: -108.363
Dist. restrs. and SS energy: 2.260 (S_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: 447
Temperature: 1.100000
Total energy: -1250.282836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.282836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.898574 (E_RNA)
where:
Base-Base interactions energy: -904.966
where: short stacking energy: -356.151
Base-Backbone interact. energy: 0.475
local terms energy: -348.408014
where:
bonds (distance) C4'-P energy: -56.406
bonds (distance) P-C4' energy: -70.667
flat angles C4'-P-C4' energy: -70.869
flat angles P-C4'-P energy: -50.511
tors. eta vs tors. theta energy: -99.955
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: 6, replica: 1
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1173.964803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.964803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.413511 (E_RNA)
where:
Base-Base interactions energy: -823.529
where: short stacking energy: -342.908
Base-Backbone interact. energy: -0.473
local terms energy: -357.412208
where:
bonds (distance) C4'-P energy: -72.623
bonds (distance) P-C4' energy: -69.689
flat angles C4'-P-C4' energy: -77.121
flat angles P-C4'-P energy: -41.200
tors. eta vs tors. theta energy: -96.778
Dist. restrs. and SS energy: 7.449 (S_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: -1147.153005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.153005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.365353 (E_RNA)
where:
Base-Base interactions energy: -840.719
where: short stacking energy: -336.442
Base-Backbone interact. energy: 2.321
local terms energy: -313.967140
where:
bonds (distance) C4'-P energy: -50.536
bonds (distance) P-C4' energy: -58.598
flat angles C4'-P-C4' energy: -69.381
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -91.968
Dist. restrs. and SS energy: 5.212 (S_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: 447
Temperature: 1.250000
Total energy: -1082.271383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.271383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.122374 (E_RNA)
where:
Base-Base interactions energy: -795.477
where: short stacking energy: -321.469
Base-Backbone interact. energy: -0.393
local terms energy: -300.252813
where:
bonds (distance) C4'-P energy: -51.252
bonds (distance) P-C4' energy: -57.764
flat angles C4'-P-C4' energy: -63.400
flat angles P-C4'-P energy: -44.667
tors. eta vs tors. theta energy: -83.170
Dist. restrs. and SS energy: 13.851 (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: 9
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -1004.068104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.651183 (E_RNA)
where:
Base-Base interactions energy: -731.901
where: short stacking energy: -289.365
Base-Backbone interact. energy: 2.828
local terms energy: -296.578511
where:
bonds (distance) C4'-P energy: -45.966
bonds (distance) P-C4' energy: -62.419
flat angles C4'-P-C4' energy: -62.446
flat angles P-C4'-P energy: -53.251
tors. eta vs tors. theta energy: -72.497
Dist. restrs. and SS energy: 21.583 (S_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: 447
Temperature: 1.350000
Total energy: -877.969919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.969919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.992875 (E_RNA)
where:
Base-Base interactions energy: -647.894
where: short stacking energy: -251.725
Base-Backbone interact. energy: 4.592
local terms energy: -266.690649
where:
bonds (distance) C4'-P energy: -60.495
bonds (distance) P-C4' energy: -53.195
flat angles C4'-P-C4' energy: -58.176
flat angles P-C4'-P energy: -43.809
tors. eta vs tors. theta energy: -51.016
Dist. restrs. and SS energy: 32.023 (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: 8
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1414.444245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.444245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.564114 (E_RNA)
where:
Base-Base interactions energy: -1008.091
where: short stacking energy: -415.176
Base-Backbone interact. energy: -0.615
local terms energy: -408.857669
where:
bonds (distance) C4'-P energy: -76.248
bonds (distance) P-C4' energy: -75.297
flat angles C4'-P-C4' energy: -81.424
flat angles P-C4'-P energy: -61.060
tors. eta vs tors. theta energy: -114.829
Dist. restrs. and SS energy: 3.120 (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: 5
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1372.683018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.683018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.271739 (E_RNA)
where:
Base-Base interactions energy: -991.305
where: short stacking energy: -414.377
Base-Backbone interact. energy: -2.896
local terms energy: -380.070328
where:
bonds (distance) C4'-P energy: -65.327
bonds (distance) P-C4' energy: -65.684
flat angles C4'-P-C4' energy: -83.908
flat angles P-C4'-P energy: -45.990
tors. eta vs tors. theta energy: -119.161
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: 3, replica: 2
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1301.785524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.785524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.017245 (E_RNA)
where:
Base-Base interactions energy: -935.812
where: short stacking energy: -386.998
Base-Backbone interact. energy: -1.428
local terms energy: -365.777664
where:
bonds (distance) C4'-P energy: -54.011
bonds (distance) P-C4' energy: -69.729
flat angles C4'-P-C4' energy: -78.227
flat angles P-C4'-P energy: -46.570
tors. eta vs tors. theta energy: -117.240
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: 4
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1302.831582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.831582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.179971 (E_RNA)
where:
Base-Base interactions energy: -928.137
where: short stacking energy: -361.919
Base-Backbone interact. energy: -1.312
local terms energy: -378.730949
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -80.260
flat angles C4'-P-C4' energy: -82.861
flat angles P-C4'-P energy: -43.744
tors. eta vs tors. theta energy: -108.399
Dist. restrs. and SS energy: 5.348 (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: 7
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1252.578373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.578373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.187993 (E_RNA)
where:
Base-Base interactions energy: -896.926
where: short stacking energy: -374.294
Base-Backbone interact. energy: -1.704
local terms energy: -356.557900
where:
bonds (distance) C4'-P energy: -54.562
bonds (distance) P-C4' energy: -68.582
flat angles C4'-P-C4' energy: -75.807
flat angles P-C4'-P energy: -52.142
tors. eta vs tors. theta energy: -105.466
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: 1
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1171.250565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.803104 (E_RNA)
where:
Base-Base interactions energy: -857.188
where: short stacking energy: -336.137
Base-Backbone interact. energy: -1.907
local terms energy: -315.708355
where:
bonds (distance) C4'-P energy: -40.038
bonds (distance) P-C4' energy: -66.145
flat angles C4'-P-C4' energy: -67.476
flat angles P-C4'-P energy: -51.693
tors. eta vs tors. theta energy: -90.356
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: 10
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -1155.257670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.257670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.412319 (E_RNA)
where:
Base-Base interactions energy: -846.107
where: short stacking energy: -333.528
Base-Backbone interact. energy: 0.161
local terms energy: -313.465964
where:
bonds (distance) C4'-P energy: -52.606
bonds (distance) P-C4' energy: -53.094
flat angles C4'-P-C4' energy: -73.867
flat angles P-C4'-P energy: -38.049
tors. eta vs tors. theta energy: -95.851
Dist. restrs. and SS energy: 4.155 (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: 6
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1040.681516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.681516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.715487 (E_RNA)
where:
Base-Base interactions energy: -774.402
where: short stacking energy: -297.113
Base-Backbone interact. energy: -1.767
local terms energy: -281.547000
where:
bonds (distance) C4'-P energy: -48.776
bonds (distance) P-C4' energy: -60.495
flat angles C4'-P-C4' energy: -59.601
flat angles P-C4'-P energy: -36.174
tors. eta vs tors. theta energy: -76.501
Dist. restrs. and SS energy: 17.034 (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: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -1001.736711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.736711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.322078 (E_RNA)
where:
Base-Base interactions energy: -702.627
where: short stacking energy: -281.296
Base-Backbone interact. energy: 2.611
local terms energy: -314.306659
where:
bonds (distance) C4'-P energy: -56.223
bonds (distance) P-C4' energy: -60.227
flat angles C4'-P-C4' energy: -69.776
flat angles P-C4'-P energy: -45.982
tors. eta vs tors. theta energy: -82.099
Dist. restrs. and SS energy: 12.585 (S_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: 448
Temperature: 1.350000
Total energy: -871.117402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.117402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.412881 (E_RNA)
where:
Base-Base interactions energy: -642.235
where: short stacking energy: -264.841
Base-Backbone interact. energy: -1.015
local terms energy: -251.163295
where:
bonds (distance) C4'-P energy: -52.624
bonds (distance) P-C4' energy: -55.389
flat angles C4'-P-C4' energy: -46.929
flat angles P-C4'-P energy: -39.751
tors. eta vs tors. theta energy: -56.471
Dist. restrs. and SS energy: 23.295 (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: 449
Temperature: 0.900000
Total energy: -1409.313077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.313077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.855854 (E_RNA)
where:
Base-Base interactions energy: -1011.070
where: short stacking energy: -414.574
Base-Backbone interact. energy: -1.202
local terms energy: -398.583229
where:
bonds (distance) C4'-P energy: -67.980
bonds (distance) P-C4' energy: -65.533
flat angles C4'-P-C4' energy: -90.102
flat angles P-C4'-P energy: -54.657
tors. eta vs tors. theta energy: -120.311
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: 2, replica: 5
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1372.813703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.813703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.830512 (E_RNA)
where:
Base-Base interactions energy: -982.356
where: short stacking energy: -404.009
Base-Backbone interact. energy: -1.212
local terms energy: -390.262164
where:
bonds (distance) C4'-P energy: -62.168
bonds (distance) P-C4' energy: -66.500
flat angles C4'-P-C4' energy: -85.161
flat angles P-C4'-P energy: -56.200
tors. eta vs tors. theta energy: -120.234
Dist. restrs. and SS energy: 1.017 (S_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: 449
Temperature: 1.000000
Total energy: -1307.279347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.279347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.566603 (E_RNA)
where:
Base-Base interactions energy: -928.336
where: short stacking energy: -381.197
Base-Backbone interact. energy: -0.853
local terms energy: -379.377268
where:
bonds (distance) C4'-P energy: -62.403
bonds (distance) P-C4' energy: -75.190
flat angles C4'-P-C4' energy: -78.042
flat angles P-C4'-P energy: -50.306
tors. eta vs tors. theta energy: -113.436
Dist. restrs. and SS energy: 1.287 (S_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: 449
Temperature: 1.050000
Total energy: -1298.906946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.906946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.245826 (E_RNA)
where:
Base-Base interactions energy: -931.555
where: short stacking energy: -363.522
Base-Backbone interact. energy: -1.895
local terms energy: -368.795725
where:
bonds (distance) C4'-P energy: -55.258
bonds (distance) P-C4' energy: -59.660
flat angles C4'-P-C4' energy: -80.669
flat angles P-C4'-P energy: -67.055
tors. eta vs tors. theta energy: -106.153
Dist. restrs. and SS energy: 3.339 (S_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: 449
Temperature: 1.100000
Total energy: -1233.577265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.577265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.371261 (E_RNA)
where:
Base-Base interactions energy: -887.094
where: short stacking energy: -351.630
Base-Backbone interact. energy: 0.134
local terms energy: -349.411218
where:
bonds (distance) C4'-P energy: -57.604
bonds (distance) P-C4' energy: -57.688
flat angles C4'-P-C4' energy: -74.756
flat angles P-C4'-P energy: -55.912
tors. eta vs tors. theta energy: -103.451
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: 1
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1143.126493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.126493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.498673 (E_RNA)
where:
Base-Base interactions energy: -833.761
where: short stacking energy: -305.855
Base-Backbone interact. energy: -1.084
local terms energy: -312.654193
where:
bonds (distance) C4'-P energy: -55.987
bonds (distance) P-C4' energy: -70.548
flat angles C4'-P-C4' energy: -67.685
flat angles P-C4'-P energy: -39.233
tors. eta vs tors. theta energy: -79.201
Dist. restrs. and SS energy: 4.372 (S_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: 449
Temperature: 1.200000
Total energy: -1162.624441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.624441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.843821 (E_RNA)
where:
Base-Base interactions energy: -855.047
where: short stacking energy: -334.001
Base-Backbone interact. energy: 1.163
local terms energy: -312.959820
where:
bonds (distance) C4'-P energy: -47.498
bonds (distance) P-C4' energy: -57.657
flat angles C4'-P-C4' energy: -69.762
flat angles P-C4'-P energy: -49.425
tors. eta vs tors. theta energy: -88.617
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: 8, replica: 9
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1010.212141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.212141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.457823 (E_RNA)
where:
Base-Base interactions energy: -709.137
where: short stacking energy: -274.630
Base-Backbone interact. energy: 0.689
local terms energy: -316.010098
where:
bonds (distance) C4'-P energy: -63.455
bonds (distance) P-C4' energy: -69.991
flat angles C4'-P-C4' energy: -77.866
flat angles P-C4'-P energy: -36.002
tors. eta vs tors. theta energy: -68.695
Dist. restrs. and SS energy: 14.246 (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: 6
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -1037.645744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.934069 (E_RNA)
where:
Base-Base interactions energy: -750.714
where: short stacking energy: -287.292
Base-Backbone interact. energy: -2.513
local terms energy: -300.707652
where:
bonds (distance) C4'-P energy: -47.688
bonds (distance) P-C4' energy: -71.103
flat angles C4'-P-C4' energy: -61.251
flat angles P-C4'-P energy: -46.482
tors. eta vs tors. theta energy: -74.184
Dist. restrs. and SS energy: 16.288 (S_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: 449
Temperature: 1.350000
Total energy: -848.562102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.562102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.541943 (E_RNA)
where:
Base-Base interactions energy: -607.958
where: short stacking energy: -227.167
Base-Backbone interact. energy: 2.913
local terms energy: -273.496992
where:
bonds (distance) C4'-P energy: -63.763
bonds (distance) P-C4' energy: -51.633
flat angles C4'-P-C4' energy: -59.860
flat angles P-C4'-P energy: -36.477
tors. eta vs tors. theta energy: -61.764
Dist. restrs. and SS energy: 29.980 (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: 450
Temperature: 0.900000
Total energy: -1388.267303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.267303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.653965 (E_RNA)
where:
Base-Base interactions energy: -987.367
where: short stacking energy: -396.811
Base-Backbone interact. energy: -1.232
local terms energy: -401.055798
where:
bonds (distance) C4'-P energy: -68.207
bonds (distance) P-C4' energy: -72.968
flat angles C4'-P-C4' energy: -83.821
flat angles P-C4'-P energy: -58.628
tors. eta vs tors. theta energy: -117.431
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: 5
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1355.407968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.407968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.875318 (E_RNA)
where:
Base-Base interactions energy: -970.467
where: short stacking energy: -400.154
Base-Backbone interact. energy: -0.424
local terms energy: -385.983894
where:
bonds (distance) C4'-P energy: -67.812
bonds (distance) P-C4' energy: -72.032
flat angles C4'-P-C4' energy: -86.209
flat angles P-C4'-P energy: -51.169
tors. eta vs tors. theta energy: -108.761
Dist. restrs. and SS energy: 1.467 (S_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: 450
Temperature: 1.000000
Total energy: -1329.903435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.698189 (E_RNA)
where:
Base-Base interactions energy: -947.792
where: short stacking energy: -383.350
Base-Backbone interact. energy: 0.151
local terms energy: -384.057432
where:
bonds (distance) C4'-P energy: -82.251
bonds (distance) P-C4' energy: -60.216
flat angles C4'-P-C4' energy: -81.308
flat angles P-C4'-P energy: -50.713
tors. eta vs tors. theta energy: -109.569
Dist. restrs. and SS energy: 1.795 (S_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: 450
Temperature: 1.050000
Total energy: -1270.951073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.951073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.720654 (E_RNA)
where:
Base-Base interactions energy: -936.810
where: short stacking energy: -362.547
Base-Backbone interact. energy: 0.617
local terms energy: -341.527623
where:
bonds (distance) C4'-P energy: -62.992
bonds (distance) P-C4' energy: -52.236
flat angles C4'-P-C4' energy: -72.516
flat angles P-C4'-P energy: -53.658
tors. eta vs tors. theta energy: -100.125
Dist. restrs. and SS energy: 6.770 (S_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: 450
Temperature: 1.100000
Total energy: -1250.348926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.348926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.711408 (E_RNA)
where:
Base-Base interactions energy: -893.481
where: short stacking energy: -345.123
Base-Backbone interact. energy: -1.683
local terms energy: -362.547268
where:
bonds (distance) C4'-P energy: -61.119
bonds (distance) P-C4' energy: -71.583
flat angles C4'-P-C4' energy: -79.348
flat angles P-C4'-P energy: -57.153
tors. eta vs tors. theta energy: -93.344
Dist. restrs. and SS energy: 7.362 (S_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: 450
Temperature: 1.150000
Total energy: -1183.666046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.141606 (E_RNA)
where:
Base-Base interactions energy: -861.307
where: short stacking energy: -330.226
Base-Backbone interact. energy: -1.380
local terms energy: -327.454416
where:
bonds (distance) C4'-P energy: -62.010
bonds (distance) P-C4' energy: -51.082
flat angles C4'-P-C4' energy: -80.243
flat angles P-C4'-P energy: -46.386
tors. eta vs tors. theta energy: -87.733
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: 7, replica: 10
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1164.853628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.853628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.793004 (E_RNA)
where:
Base-Base interactions energy: -830.935
where: short stacking energy: -343.649
Base-Backbone interact. energy: -0.290
local terms energy: -340.567866
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -62.848
flat angles C4'-P-C4' energy: -76.143
flat angles P-C4'-P energy: -42.526
tors. eta vs tors. theta energy: -92.348
Dist. restrs. and SS energy: 6.939 (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: 9
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -1033.136116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.136116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.938286 (E_RNA)
where:
Base-Base interactions energy: -742.209
where: short stacking energy: -281.748
Base-Backbone interact. energy: 0.324
local terms energy: -303.053204
where:
bonds (distance) C4'-P energy: -58.466
bonds (distance) P-C4' energy: -63.786
flat angles C4'-P-C4' energy: -68.634
flat angles P-C4'-P energy: -35.023
tors. eta vs tors. theta energy: -77.144
Dist. restrs. and SS energy: 11.802 (S_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: 450
Temperature: 1.300000
Total energy: -1067.289788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.289788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.788088 (E_RNA)
where:
Base-Base interactions energy: -782.984
where: short stacking energy: -294.424
Base-Backbone interact. energy: -1.956
local terms energy: -293.848024
where:
bonds (distance) C4'-P energy: -59.853
bonds (distance) P-C4' energy: -61.079
flat angles C4'-P-C4' energy: -65.152
flat angles P-C4'-P energy: -34.370
tors. eta vs tors. theta energy: -73.393
Dist. restrs. and SS energy: 11.498 (S_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: 450
Temperature: 1.350000
Total energy: -897.800858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.800858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.610813 (E_RNA)
where:
Base-Base interactions energy: -625.743
where: short stacking energy: -258.323
Base-Backbone interact. energy: -3.021
local terms energy: -293.847669
where:
bonds (distance) C4'-P energy: -54.874
bonds (distance) P-C4' energy: -71.879
flat angles C4'-P-C4' energy: -57.704
flat angles P-C4'-P energy: -32.515
tors. eta vs tors. theta energy: -76.875
Dist. restrs. and SS energy: 24.810 (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: 451
Temperature: 0.900000
Total energy: -1399.784164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.784164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.637432 (E_RNA)
where:
Base-Base interactions energy: -1008.563
where: short stacking energy: -409.104
Base-Backbone interact. energy: -0.993
local terms energy: -392.081376
where:
bonds (distance) C4'-P energy: -75.927
bonds (distance) P-C4' energy: -73.282
flat angles C4'-P-C4' energy: -81.826
flat angles P-C4'-P energy: -53.904
tors. eta vs tors. theta energy: -107.142
Dist. restrs. and SS energy: 1.853 (S_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: 451
Temperature: 0.950000
Total energy: -1356.899700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.899700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.735596 (E_RNA)
where:
Base-Base interactions energy: -958.425
where: short stacking energy: -401.940
Base-Backbone interact. energy: -1.420
local terms energy: -399.890596
where:
bonds (distance) C4'-P energy: -74.437
bonds (distance) P-C4' energy: -61.333
flat angles C4'-P-C4' energy: -87.246
flat angles P-C4'-P energy: -58.946
tors. eta vs tors. theta energy: -117.928
Dist. restrs. and SS energy: 2.836 (S_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: 451
Temperature: 1.000000
Total energy: -1319.411220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.411220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.356558 (E_RNA)
where:
Base-Base interactions energy: -936.460
where: short stacking energy: -373.095
Base-Backbone interact. energy: 0.745
local terms energy: -387.642516
where:
bonds (distance) C4'-P energy: -69.657
bonds (distance) P-C4' energy: -80.666
flat angles C4'-P-C4' energy: -79.884
flat angles P-C4'-P energy: -51.523
tors. eta vs tors. theta energy: -105.913
Dist. restrs. and SS energy: 3.945 (S_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: 451
Temperature: 1.050000
Total energy: -1264.226261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.226261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.878607 (E_RNA)
where:
Base-Base interactions energy: -901.308
where: short stacking energy: -372.350
Base-Backbone interact. energy: 4.665
local terms energy: -373.235616
where:
bonds (distance) C4'-P energy: -64.000
bonds (distance) P-C4' energy: -71.614
flat angles C4'-P-C4' energy: -78.505
flat angles P-C4'-P energy: -54.283
tors. eta vs tors. theta energy: -104.833
Dist. restrs. and SS energy: 5.652 (S_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: -1270.225702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.225702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.742592 (E_RNA)
where:
Base-Base interactions energy: -907.323
where: short stacking energy: -357.167
Base-Backbone interact. energy: -2.018
local terms energy: -366.401345
where:
bonds (distance) C4'-P energy: -61.073
bonds (distance) P-C4' energy: -75.667
flat angles C4'-P-C4' energy: -72.736
flat angles P-C4'-P energy: -59.708
tors. eta vs tors. theta energy: -97.216
Dist. restrs. and SS energy: 5.517 (S_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: 451
Temperature: 1.150000
Total energy: -1180.565368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.565368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.624209 (E_RNA)
where:
Base-Base interactions energy: -848.753
where: short stacking energy: -351.818
Base-Backbone interact. energy: -0.126
local terms energy: -335.745457
where:
bonds (distance) C4'-P energy: -65.343
bonds (distance) P-C4' energy: -49.549
flat angles C4'-P-C4' energy: -76.360
flat angles P-C4'-P energy: -40.032
tors. eta vs tors. theta energy: -104.462
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: 7, replica: 10
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -1170.422704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.422704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.946596 (E_RNA)
where:
Base-Base interactions energy: -845.642
where: short stacking energy: -327.240
Base-Backbone interact. energy: -1.316
local terms energy: -329.989299
where:
bonds (distance) C4'-P energy: -50.384
bonds (distance) P-C4' energy: -65.951
flat angles C4'-P-C4' energy: -77.798
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -89.498
Dist. restrs. and SS energy: 6.524 (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: 6
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -1100.513888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.513888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.112001 (E_RNA)
where:
Base-Base interactions energy: -797.600
where: short stacking energy: -304.131
Base-Backbone interact. energy: 4.053
local terms energy: -314.564724
where:
bonds (distance) C4'-P energy: -54.675
bonds (distance) P-C4' energy: -63.128
flat angles C4'-P-C4' energy: -65.547
flat angles P-C4'-P energy: -45.955
tors. eta vs tors. theta energy: -85.259
Dist. restrs. and SS energy: 7.598 (S_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: -982.803492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.803492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.768768 (E_RNA)
where:
Base-Base interactions energy: -690.102
where: short stacking energy: -283.118
Base-Backbone interact. energy: -0.160
local terms energy: -306.507011
where:
bonds (distance) C4'-P energy: -64.320
bonds (distance) P-C4' energy: -69.143
flat angles C4'-P-C4' energy: -54.232
flat angles P-C4'-P energy: -43.995
tors. eta vs tors. theta energy: -74.816
Dist. restrs. and SS energy: 13.965 (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: 451
Temperature: 1.350000
Total energy: -892.760405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.760405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.609624 (E_RNA)
where:
Base-Base interactions energy: -634.215
where: short stacking energy: -265.501
Base-Backbone interact. energy: -2.755
local terms energy: -280.639824
where:
bonds (distance) C4'-P energy: -57.597
bonds (distance) P-C4' energy: -53.509
flat angles C4'-P-C4' energy: -63.906
flat angles P-C4'-P energy: -34.612
tors. eta vs tors. theta energy: -71.015
Dist. restrs. and SS energy: 24.849 (S_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: -1383.412047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.412047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.815136 (E_RNA)
where:
Base-Base interactions energy: -986.743
where: short stacking energy: -400.503
Base-Backbone interact. energy: -0.972
local terms energy: -397.100212
where:
bonds (distance) C4'-P energy: -75.229
bonds (distance) P-C4' energy: -74.863
flat angles C4'-P-C4' energy: -78.805
flat angles P-C4'-P energy: -53.670
tors. eta vs tors. theta energy: -114.533
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: 2, replica: 8
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1383.281395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.281395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.735964 (E_RNA)
where:
Base-Base interactions energy: -985.836
where: short stacking energy: -410.349
Base-Backbone interact. energy: -2.644
local terms energy: -396.256698
where:
bonds (distance) C4'-P energy: -69.808
bonds (distance) P-C4' energy: -74.776
flat angles C4'-P-C4' energy: -81.325
flat angles P-C4'-P energy: -54.435
tors. eta vs tors. theta energy: -115.913
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: 3, replica: 2
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1317.782371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.782371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.237662 (E_RNA)
where:
Base-Base interactions energy: -941.303
where: short stacking energy: -384.050
Base-Backbone interact. energy: -1.562
local terms energy: -377.372515
where:
bonds (distance) C4'-P energy: -71.659
bonds (distance) P-C4' energy: -73.698
flat angles C4'-P-C4' energy: -75.752
flat angles P-C4'-P energy: -49.439
tors. eta vs tors. theta energy: -106.824
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: 7
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1275.715946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.715946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.296926 (E_RNA)
where:
Base-Base interactions energy: -914.033
where: short stacking energy: -352.478
Base-Backbone interact. energy: 4.238
local terms energy: -368.501123
where:
bonds (distance) C4'-P energy: -59.926
bonds (distance) P-C4' energy: -75.469
flat angles C4'-P-C4' energy: -78.286
flat angles P-C4'-P energy: -54.495
tors. eta vs tors. theta energy: -100.326
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: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1238.267655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.267655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.442036 (E_RNA)
where:
Base-Base interactions energy: -908.666
where: short stacking energy: -353.285
Base-Backbone interact. energy: -0.718
local terms energy: -334.057392
where:
bonds (distance) C4'-P energy: -41.541
bonds (distance) P-C4' energy: -64.759
flat angles C4'-P-C4' energy: -81.645
flat angles P-C4'-P energy: -50.567
tors. eta vs tors. theta energy: -95.546
Dist. restrs. and SS energy: 5.174 (S_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: 452
Temperature: 1.150000
Total energy: -1162.099925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.099925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.589430 (E_RNA)
where:
Base-Base interactions energy: -820.926
where: short stacking energy: -316.263
Base-Backbone interact. energy: -0.985
local terms energy: -347.678001
where:
bonds (distance) C4'-P energy: -66.966
bonds (distance) P-C4' energy: -55.190
flat angles C4'-P-C4' energy: -76.097
flat angles P-C4'-P energy: -47.996
tors. eta vs tors. theta energy: -101.429
Dist. restrs. and SS energy: 7.490 (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: 10
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -1165.942192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.942192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.214563 (E_RNA)
where:
Base-Base interactions energy: -844.323
where: short stacking energy: -341.753
Base-Backbone interact. energy: -1.852
local terms energy: -325.040156
where:
bonds (distance) C4'-P energy: -58.066
bonds (distance) P-C4' energy: -58.522
flat angles C4'-P-C4' energy: -74.668
flat angles P-C4'-P energy: -48.135
tors. eta vs tors. theta energy: -85.649
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: 8, replica: 6
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -1100.016830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.016830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.310382 (E_RNA)
where:
Base-Base interactions energy: -786.742
where: short stacking energy: -300.473
Base-Backbone interact. energy: -2.836
local terms energy: -319.732869
where:
bonds (distance) C4'-P energy: -63.427
bonds (distance) P-C4' energy: -57.291
flat angles C4'-P-C4' energy: -67.470
flat angles P-C4'-P energy: -51.118
tors. eta vs tors. theta energy: -80.428
Dist. restrs. and SS energy: 9.294 (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: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -977.568635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.568635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.351034 (E_RNA)
where:
Base-Base interactions energy: -716.975
where: short stacking energy: -295.099
Base-Backbone interact. energy: 4.865
local terms energy: -277.241001
where:
bonds (distance) C4'-P energy: -39.475
bonds (distance) P-C4' energy: -52.883
flat angles C4'-P-C4' energy: -70.291
flat angles P-C4'-P energy: -45.264
tors. eta vs tors. theta energy: -69.328
Dist. restrs. and SS energy: 11.782 (S_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: 452
Temperature: 1.350000
Total energy: -926.033075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.033075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.966965 (E_RNA)
where:
Base-Base interactions energy: -667.704
where: short stacking energy: -273.676
Base-Backbone interact. energy: -1.623
local terms energy: -274.639752
where:
bonds (distance) C4'-P energy: -47.205
bonds (distance) P-C4' energy: -63.384
flat angles C4'-P-C4' energy: -66.333
flat angles P-C4'-P energy: -35.010
tors. eta vs tors. theta energy: -62.708
Dist. restrs. and SS energy: 17.934 (S_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: -1382.948785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.948785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.848134 (E_RNA)
where:
Base-Base interactions energy: -986.204
where: short stacking energy: -402.319
Base-Backbone interact. energy: -2.755
local terms energy: -395.889690
where:
bonds (distance) C4'-P energy: -79.125
bonds (distance) P-C4' energy: -64.093
flat angles C4'-P-C4' energy: -85.114
flat angles P-C4'-P energy: -46.208
tors. eta vs tors. theta energy: -121.350
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: 453
Temperature: 0.950000
Total energy: -1391.265441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.265441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.507796 (E_RNA)
where:
Base-Base interactions energy: -989.233
where: short stacking energy: -398.428
Base-Backbone interact. energy: -0.949
local terms energy: -402.326090
where:
bonds (distance) C4'-P energy: -69.260
bonds (distance) P-C4' energy: -78.287
flat angles C4'-P-C4' energy: -80.774
flat angles P-C4'-P energy: -52.323
tors. eta vs tors. theta energy: -121.683
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: 3, replica: 2
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1322.768716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.768716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.118151 (E_RNA)
where:
Base-Base interactions energy: -968.239
where: short stacking energy: -386.508
Base-Backbone interact. energy: -2.803
local terms energy: -354.075497
where:
bonds (distance) C4'-P energy: -64.938
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -75.266
flat angles P-C4'-P energy: -46.152
tors. eta vs tors. theta energy: -104.648
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: 4, replica: 7
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1271.963888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.963888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.082899 (E_RNA)
where:
Base-Base interactions energy: -916.690
where: short stacking energy: -351.633
Base-Backbone interact. energy: -1.737
local terms energy: -356.655728
where:
bonds (distance) C4'-P energy: -56.482
bonds (distance) P-C4' energy: -71.727
flat angles C4'-P-C4' energy: -83.047
flat angles P-C4'-P energy: -53.023
tors. eta vs tors. theta energy: -92.377
Dist. restrs. and SS energy: 3.119 (S_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: 453
Temperature: 1.100000
Total energy: -1228.265196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.265196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.006851 (E_RNA)
where:
Base-Base interactions energy: -884.870
where: short stacking energy: -339.099
Base-Backbone interact. energy: -1.689
local terms energy: -347.447871
where:
bonds (distance) C4'-P energy: -62.284
bonds (distance) P-C4' energy: -67.875
flat angles C4'-P-C4' energy: -73.567
flat angles P-C4'-P energy: -51.495
tors. eta vs tors. theta energy: -92.227
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: 6, replica: 10
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1180.849045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.849045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.028450 (E_RNA)
where:
Base-Base interactions energy: -842.772
where: short stacking energy: -333.715
Base-Backbone interact. energy: -3.876
local terms energy: -342.380451
where:
bonds (distance) C4'-P energy: -69.734
bonds (distance) P-C4' energy: -51.174
flat angles C4'-P-C4' energy: -77.118
flat angles P-C4'-P energy: -51.199
tors. eta vs tors. theta energy: -93.155
Dist. restrs. and SS energy: 8.179 (S_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: 453
Temperature: 1.200000
Total energy: -1158.605118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.605118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.138494 (E_RNA)
where:
Base-Base interactions energy: -817.339
where: short stacking energy: -328.646
Base-Backbone interact. energy: -1.116
local terms energy: -344.684025
where:
bonds (distance) C4'-P energy: -69.535
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -62.433
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -93.114
Dist. restrs. and SS energy: 4.533 (S_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: 453
Temperature: 1.250000
Total energy: -1097.253815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.253815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.693262 (E_RNA)
where:
Base-Base interactions energy: -791.015
where: short stacking energy: -302.793
Base-Backbone interact. energy: -1.093
local terms energy: -313.585711
where:
bonds (distance) C4'-P energy: -61.310
bonds (distance) P-C4' energy: -61.704
flat angles C4'-P-C4' energy: -62.869
flat angles P-C4'-P energy: -46.985
tors. eta vs tors. theta energy: -80.718
Dist. restrs. and SS energy: 8.439 (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: 9
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -950.440973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.440973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.694981 (E_RNA)
where:
Base-Base interactions energy: -693.687
where: short stacking energy: -261.351
Base-Backbone interact. energy: -1.527
local terms energy: -267.480655
where:
bonds (distance) C4'-P energy: -48.709
bonds (distance) P-C4' energy: -54.300
flat angles C4'-P-C4' energy: -59.059
flat angles P-C4'-P energy: -40.569
tors. eta vs tors. theta energy: -64.845
Dist. restrs. and SS energy: 12.254 (S_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: 453
Temperature: 1.350000
Total energy: -901.821844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.821844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.423369 (E_RNA)
where:
Base-Base interactions energy: -650.492
where: short stacking energy: -269.015
Base-Backbone interact. energy: 3.137
local terms energy: -277.068670
where:
bonds (distance) C4'-P energy: -62.822
bonds (distance) P-C4' energy: -46.585
flat angles C4'-P-C4' energy: -61.957
flat angles P-C4'-P energy: -42.948
tors. eta vs tors. theta energy: -62.757
Dist. restrs. and SS energy: 22.602 (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: 454
Temperature: 0.900000
Total energy: -1416.578931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.564100 (E_RNA)
where:
Base-Base interactions energy: -997.547
where: short stacking energy: -402.674
Base-Backbone interact. energy: -2.219
local terms energy: -418.797623
where:
bonds (distance) C4'-P energy: -72.929
bonds (distance) P-C4' energy: -79.114
flat angles C4'-P-C4' energy: -81.829
flat angles P-C4'-P energy: -62.986
tors. eta vs tors. theta energy: -121.940
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: 454
Temperature: 0.950000
Total energy: -1373.932421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.932421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.183388 (E_RNA)
where:
Base-Base interactions energy: -972.719
where: short stacking energy: -405.805
Base-Backbone interact. energy: -2.558
local terms energy: -399.905748
where:
bonds (distance) C4'-P energy: -77.106
bonds (distance) P-C4' energy: -68.776
flat angles C4'-P-C4' energy: -79.030
flat angles P-C4'-P energy: -56.798
tors. eta vs tors. theta energy: -118.195
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: 7
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1328.800185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.800185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.743720 (E_RNA)
where:
Base-Base interactions energy: -959.523
where: short stacking energy: -392.305
Base-Backbone interact. energy: 0.243
local terms energy: -371.463456
where:
bonds (distance) C4'-P energy: -72.886
bonds (distance) P-C4' energy: -58.596
flat angles C4'-P-C4' energy: -82.926
flat angles P-C4'-P energy: -48.631
tors. eta vs tors. theta energy: -108.425
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: 4, replica: 2
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1286.456776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.456776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.008586 (E_RNA)
where:
Base-Base interactions energy: -932.804
where: short stacking energy: -363.837
Base-Backbone interact. energy: -1.209
local terms energy: -354.995961
where:
bonds (distance) C4'-P energy: -68.268
bonds (distance) P-C4' energy: -60.498
flat angles C4'-P-C4' energy: -77.132
flat angles P-C4'-P energy: -49.414
tors. eta vs tors. theta energy: -99.683
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: 454
Temperature: 1.100000
Total energy: -1250.043178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.043178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.060887 (E_RNA)
where:
Base-Base interactions energy: -872.530
where: short stacking energy: -356.464
Base-Backbone interact. energy: 0.140
local terms energy: -381.670769
where:
bonds (distance) C4'-P energy: -78.637
bonds (distance) P-C4' energy: -80.431
flat angles C4'-P-C4' energy: -71.306
flat angles P-C4'-P energy: -51.373
tors. eta vs tors. theta energy: -99.924
Dist. restrs. and SS energy: 4.018 (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: 4
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1245.979192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.979192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.837403 (E_RNA)
where:
Base-Base interactions energy: -906.647
where: short stacking energy: -344.640
Base-Backbone interact. energy: 0.221
local terms energy: -342.411973
where:
bonds (distance) C4'-P energy: -59.182
bonds (distance) P-C4' energy: -62.481
flat angles C4'-P-C4' energy: -72.821
flat angles P-C4'-P energy: -49.405
tors. eta vs tors. theta energy: -98.523
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: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -1142.218895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.179621 (E_RNA)
where:
Base-Base interactions energy: -810.155
where: short stacking energy: -319.079
Base-Backbone interact. energy: 0.043
local terms energy: -339.067759
where:
bonds (distance) C4'-P energy: -65.346
bonds (distance) P-C4' energy: -63.694
flat angles C4'-P-C4' energy: -72.009
flat angles P-C4'-P energy: -47.479
tors. eta vs tors. theta energy: -90.540
Dist. restrs. and SS energy: 6.961 (S_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: 454
Temperature: 1.250000
Total energy: -1087.092571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.092571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.675293 (E_RNA)
where:
Base-Base interactions energy: -797.257
where: short stacking energy: -294.561
Base-Backbone interact. energy: -1.286
local terms energy: -298.131720
where:
bonds (distance) C4'-P energy: -49.075
bonds (distance) P-C4' energy: -60.414
flat angles C4'-P-C4' energy: -62.699
flat angles P-C4'-P energy: -48.992
tors. eta vs tors. theta energy: -76.952
Dist. restrs. and SS energy: 9.583 (S_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: 454
Temperature: 1.300000
Total energy: -968.989643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.989643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.345024 (E_RNA)
where:
Base-Base interactions energy: -667.241
where: short stacking energy: -276.704
Base-Backbone interact. energy: -1.323
local terms energy: -316.780683
where:
bonds (distance) C4'-P energy: -55.000
bonds (distance) P-C4' energy: -75.371
flat angles C4'-P-C4' energy: -65.030
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -76.858
Dist. restrs. and SS energy: 16.355 (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: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -907.174207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.174207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.522785 (E_RNA)
where:
Base-Base interactions energy: -656.188
where: short stacking energy: -255.860
Base-Backbone interact. energy: 4.349
local terms energy: -276.682938
where:
bonds (distance) C4'-P energy: -53.606
bonds (distance) P-C4' energy: -54.008
flat angles C4'-P-C4' energy: -65.482
flat angles P-C4'-P energy: -37.680
tors. eta vs tors. theta energy: -65.908
Dist. restrs. and SS energy: 21.349 (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: 455
Temperature: 0.900000
Total energy: -1405.576040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.576040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.254087 (E_RNA)
where:
Base-Base interactions energy: -1001.880
where: short stacking energy: -413.166
Base-Backbone interact. energy: -0.242
local terms energy: -405.132250
where:
bonds (distance) C4'-P energy: -70.052
bonds (distance) P-C4' energy: -74.885
flat angles C4'-P-C4' energy: -86.761
flat angles P-C4'-P energy: -57.904
tors. eta vs tors. theta energy: -115.530
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: 2, replica: 5
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1373.576628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.576628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.228097 (E_RNA)
where:
Base-Base interactions energy: -984.067
where: short stacking energy: -416.284
Base-Backbone interact. energy: -1.134
local terms energy: -391.027181
where:
bonds (distance) C4'-P energy: -65.732
bonds (distance) P-C4' energy: -69.889
flat angles C4'-P-C4' energy: -86.250
flat angles P-C4'-P energy: -56.676
tors. eta vs tors. theta energy: -112.480
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: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1318.077778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.077778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.594353 (E_RNA)
where:
Base-Base interactions energy: -926.064
where: short stacking energy: -374.796
Base-Backbone interact. energy: -2.563
local terms energy: -390.967492
where:
bonds (distance) C4'-P energy: -71.191
bonds (distance) P-C4' energy: -76.436
flat angles C4'-P-C4' energy: -88.095
flat angles P-C4'-P energy: -50.894
tors. eta vs tors. theta energy: -104.353
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: 4, replica: 2
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1265.261879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.261879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.714557 (E_RNA)
where:
Base-Base interactions energy: -908.640
where: short stacking energy: -356.028
Base-Backbone interact. energy: 2.019
local terms energy: -360.093765
where:
bonds (distance) C4'-P energy: -58.037
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -82.438
flat angles P-C4'-P energy: -58.796
tors. eta vs tors. theta energy: -96.506
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: 5, replica: 10
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1247.044952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.044952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.540229 (E_RNA)
where:
Base-Base interactions energy: -882.751
where: short stacking energy: -357.348
Base-Backbone interact. energy: -0.124
local terms energy: -372.665448
where:
bonds (distance) C4'-P energy: -71.156
bonds (distance) P-C4' energy: -72.935
flat angles C4'-P-C4' energy: -78.857
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -101.248
Dist. restrs. and SS energy: 8.495 (S_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: 455
Temperature: 1.150000
Total energy: -1250.397183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.397183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.445717 (E_RNA)
where:
Base-Base interactions energy: -927.583
where: short stacking energy: -346.364
Base-Backbone interact. energy: -0.960
local terms energy: -325.902681
where:
bonds (distance) C4'-P energy: -71.561
bonds (distance) P-C4' energy: -57.247
flat angles C4'-P-C4' energy: -71.559
flat angles P-C4'-P energy: -34.834
tors. eta vs tors. theta energy: -90.701
Dist. restrs. and SS energy: 4.049 (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: 1
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -1203.727038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.727038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.794570 (E_RNA)
where:
Base-Base interactions energy: -871.916
where: short stacking energy: -348.246
Base-Backbone interact. energy: -1.506
local terms energy: -333.372361
where:
bonds (distance) C4'-P energy: -58.237
bonds (distance) P-C4' energy: -66.750
flat angles C4'-P-C4' energy: -69.676
flat angles P-C4'-P energy: -45.689
tors. eta vs tors. theta energy: -93.020
Dist. restrs. and SS energy: 3.068 (S_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: 455
Temperature: 1.250000
Total energy: -1086.497066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.497066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.903187 (E_RNA)
where:
Base-Base interactions energy: -777.169
where: short stacking energy: -297.184
Base-Backbone interact. energy: 1.259
local terms energy: -321.992914
where:
bonds (distance) C4'-P energy: -59.023
bonds (distance) P-C4' energy: -66.896
flat angles C4'-P-C4' energy: -77.625
flat angles P-C4'-P energy: -35.136
tors. eta vs tors. theta energy: -83.313
Dist. restrs. and SS energy: 11.406 (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: 9
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -1020.719828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.719828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.747736 (E_RNA)
where:
Base-Base interactions energy: -748.008
where: short stacking energy: -301.999
Base-Backbone interact. energy: 8.745
local terms energy: -289.484866
where:
bonds (distance) C4'-P energy: -66.789
bonds (distance) P-C4' energy: -69.308
flat angles C4'-P-C4' energy: -55.164
flat angles P-C4'-P energy: -31.870
tors. eta vs tors. theta energy: -66.353
Dist. restrs. and SS energy: 8.028 (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: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -819.325647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.325647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.487282 (E_RNA)
where:
Base-Base interactions energy: -604.681
where: short stacking energy: -248.011
Base-Backbone interact. energy: 9.047
local terms energy: -256.853109
where:
bonds (distance) C4'-P energy: -67.336
bonds (distance) P-C4' energy: -64.459
flat angles C4'-P-C4' energy: -44.352
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -56.169
Dist. restrs. and SS energy: 33.162 (S_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: 456
Temperature: 0.900000
Total energy: -1385.905340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.905340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.576887 (E_RNA)
where:
Base-Base interactions energy: -979.063
where: short stacking energy: -406.638
Base-Backbone interact. energy: -0.634
local terms energy: -407.880386
where:
bonds (distance) C4'-P energy: -73.803
bonds (distance) P-C4' energy: -74.159
flat angles C4'-P-C4' energy: -78.271
flat angles P-C4'-P energy: -63.321
tors. eta vs tors. theta energy: -118.326
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: 456
Temperature: 0.950000
Total energy: -1361.188339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.188339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.517568 (E_RNA)
where:
Base-Base interactions energy: -972.290
where: short stacking energy: -400.853
Base-Backbone interact. energy: -1.560
local terms energy: -388.667579
where:
bonds (distance) C4'-P energy: -64.609
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -85.242
flat angles P-C4'-P energy: -62.365
tors. eta vs tors. theta energy: -111.689
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: 3, replica: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1318.373414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.373414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.409155 (E_RNA)
where:
Base-Base interactions energy: -948.428
where: short stacking energy: -379.345
Base-Backbone interact. energy: -2.613
local terms energy: -369.368671
where:
bonds (distance) C4'-P energy: -69.488
bonds (distance) P-C4' energy: -62.945
flat angles C4'-P-C4' energy: -82.022
flat angles P-C4'-P energy: -57.198
tors. eta vs tors. theta energy: -97.715
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: 4, replica: 2
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1301.380573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.380573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.775115 (E_RNA)
where:
Base-Base interactions energy: -937.065
where: short stacking energy: -376.895
Base-Backbone interact. energy: -1.794
local terms energy: -364.916240
where:
bonds (distance) C4'-P energy: -73.734
bonds (distance) P-C4' energy: -60.169
flat angles C4'-P-C4' energy: -75.198
flat angles P-C4'-P energy: -52.209
tors. eta vs tors. theta energy: -103.606
Dist. restrs. and SS energy: 2.395 (S_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: 456
Temperature: 1.100000
Total energy: -1258.706413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.706413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.240988 (E_RNA)
where:
Base-Base interactions energy: -909.708
where: short stacking energy: -372.286
Base-Backbone interact. energy: -0.422
local terms energy: -353.111128
where:
bonds (distance) C4'-P energy: -56.529
bonds (distance) P-C4' energy: -67.109
flat angles C4'-P-C4' energy: -75.563
flat angles P-C4'-P energy: -53.418
tors. eta vs tors. theta energy: -100.491
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: 6, replica: 10
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1203.538021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.538021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.163498 (E_RNA)
where:
Base-Base interactions energy: -864.595
where: short stacking energy: -334.677
Base-Backbone interact. energy: -0.865
local terms energy: -343.702960
where:
bonds (distance) C4'-P energy: -63.418
bonds (distance) P-C4' energy: -67.755
flat angles C4'-P-C4' energy: -75.180
flat angles P-C4'-P energy: -44.772
tors. eta vs tors. theta energy: -92.578
Dist. restrs. and SS energy: 5.625 (S_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: 456
Temperature: 1.200000
Total energy: -1156.614346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.614346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.693001 (E_RNA)
where:
Base-Base interactions energy: -824.565
where: short stacking energy: -316.997
Base-Backbone interact. energy: -0.617
local terms energy: -337.511077
where:
bonds (distance) C4'-P energy: -59.178
bonds (distance) P-C4' energy: -61.746
flat angles C4'-P-C4' energy: -78.609
flat angles P-C4'-P energy: -44.329
tors. eta vs tors. theta energy: -93.649
Dist. restrs. and SS energy: 6.079 (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: 6
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -1059.072282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.072282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.674005 (E_RNA)
where:
Base-Base interactions energy: -756.493
where: short stacking energy: -296.548
Base-Backbone interact. energy: 1.159
local terms energy: -315.340207
where:
bonds (distance) C4'-P energy: -62.713
bonds (distance) P-C4' energy: -58.666
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -42.282
tors. eta vs tors. theta energy: -77.577
Dist. restrs. and SS energy: 11.602 (S_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: 456
Temperature: 1.300000
Total energy: -1032.652683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.652683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.187779 (E_RNA)
where:
Base-Base interactions energy: -713.376
where: short stacking energy: -274.994
Base-Backbone interact. energy: 4.222
local terms energy: -336.033630
where:
bonds (distance) C4'-P energy: -65.267
bonds (distance) P-C4' energy: -67.903
flat angles C4'-P-C4' energy: -70.213
flat angles P-C4'-P energy: -54.658
tors. eta vs tors. theta energy: -77.993
Dist. restrs. and SS energy: 12.535 (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: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -867.081769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.081769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.974603 (E_RNA)
where:
Base-Base interactions energy: -633.086
where: short stacking energy: -263.403
Base-Backbone interact. energy: -1.177
local terms energy: -264.712083
where:
bonds (distance) C4'-P energy: -56.841
bonds (distance) P-C4' energy: -59.275
flat angles C4'-P-C4' energy: -45.631
flat angles P-C4'-P energy: -33.570
tors. eta vs tors. theta energy: -69.395
Dist. restrs. and SS energy: 31.893 (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: 8
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1390.377849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.377849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.540120 (E_RNA)
where:
Base-Base interactions energy: -995.232
where: short stacking energy: -412.184
Base-Backbone interact. energy: -0.795
local terms energy: -396.512785
where:
bonds (distance) C4'-P energy: -68.460
bonds (distance) P-C4' energy: -69.770
flat angles C4'-P-C4' energy: -81.842
flat angles P-C4'-P energy: -55.917
tors. eta vs tors. theta energy: -120.524
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: 2, replica: 7
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1344.475214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.475214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.782482 (E_RNA)
where:
Base-Base interactions energy: -968.121
where: short stacking energy: -382.479
Base-Backbone interact. energy: 1.628
local terms energy: -380.289465
where:
bonds (distance) C4'-P energy: -76.766
bonds (distance) P-C4' energy: -54.670
flat angles C4'-P-C4' energy: -84.076
flat angles P-C4'-P energy: -53.128
tors. eta vs tors. theta energy: -111.650
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: 457
Temperature: 1.000000
Total energy: -1327.610261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.610261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.892916 (E_RNA)
where:
Base-Base interactions energy: -951.866
where: short stacking energy: -391.082
Base-Backbone interact. energy: -0.406
local terms energy: -376.621468
where:
bonds (distance) C4'-P energy: -64.142
bonds (distance) P-C4' energy: -73.251
flat angles C4'-P-C4' energy: -76.792
flat angles P-C4'-P energy: -55.246
tors. eta vs tors. theta energy: -107.191
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: 4, replica: 4
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1290.026522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.026522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.634726 (E_RNA)
where:
Base-Base interactions energy: -935.004
where: short stacking energy: -375.783
Base-Backbone interact. energy: 0.561
local terms energy: -359.191171
where:
bonds (distance) C4'-P energy: -63.453
bonds (distance) P-C4' energy: -71.354
flat angles C4'-P-C4' energy: -78.054
flat angles P-C4'-P energy: -44.839
tors. eta vs tors. theta energy: -101.491
Dist. restrs. and SS energy: 3.608 (S_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: 457
Temperature: 1.100000
Total energy: -1258.906615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.906615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.171923 (E_RNA)
where:
Base-Base interactions energy: -903.358
where: short stacking energy: -351.372
Base-Backbone interact. energy: -1.115
local terms energy: -357.698160
where:
bonds (distance) C4'-P energy: -67.271
bonds (distance) P-C4' energy: -67.646
flat angles C4'-P-C4' energy: -79.326
flat angles P-C4'-P energy: -47.360
tors. eta vs tors. theta energy: -96.095
Dist. restrs. and SS energy: 3.265 (S_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: -1211.520591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.520591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.518951 (E_RNA)
where:
Base-Base interactions energy: -870.994
where: short stacking energy: -338.394
Base-Backbone interact. energy: 2.532
local terms energy: -350.057630
where:
bonds (distance) C4'-P energy: -60.195
bonds (distance) P-C4' energy: -58.238
flat angles C4'-P-C4' energy: -75.885
flat angles P-C4'-P energy: -54.642
tors. eta vs tors. theta energy: -101.098
Dist. restrs. and SS energy: 6.998 (S_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: 457
Temperature: 1.200000
Total energy: -1204.072320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.072320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.534687 (E_RNA)
where:
Base-Base interactions energy: -866.338
where: short stacking energy: -349.992
Base-Backbone interact. energy: -0.457
local terms energy: -340.739649
where:
bonds (distance) C4'-P energy: -56.304
bonds (distance) P-C4' energy: -54.555
flat angles C4'-P-C4' energy: -83.108
flat angles P-C4'-P energy: -48.607
tors. eta vs tors. theta energy: -98.165
Dist. restrs. and SS energy: 3.462 (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: 6
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -1024.276585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.276585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.950639 (E_RNA)
where:
Base-Base interactions energy: -751.211
where: short stacking energy: -292.569
Base-Backbone interact. energy: -0.567
local terms energy: -286.172457
where:
bonds (distance) C4'-P energy: -50.601
bonds (distance) P-C4' energy: -52.391
flat angles C4'-P-C4' energy: -60.141
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -77.114
Dist. restrs. and SS energy: 13.674 (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: 9
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -1019.650796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.650796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.643002 (E_RNA)
where:
Base-Base interactions energy: -727.832
where: short stacking energy: -287.004
Base-Backbone interact. energy: 2.673
local terms energy: -307.483822
where:
bonds (distance) C4'-P energy: -60.341
bonds (distance) P-C4' energy: -64.623
flat angles C4'-P-C4' energy: -59.505
flat angles P-C4'-P energy: -46.689
tors. eta vs tors. theta energy: -76.326
Dist. restrs. and SS energy: 12.992 (S_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: 457
Temperature: 1.350000
Total energy: -900.473225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.473225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.244314 (E_RNA)
where:
Base-Base interactions energy: -623.280
where: short stacking energy: -249.957
Base-Backbone interact. energy: 0.593
local terms energy: -296.556899
where:
bonds (distance) C4'-P energy: -66.581
bonds (distance) P-C4' energy: -71.729
flat angles C4'-P-C4' energy: -62.617
flat angles P-C4'-P energy: -35.235
tors. eta vs tors. theta energy: -60.395
Dist. restrs. and SS energy: 18.771 (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: 8
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1385.701190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.701190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.480465 (E_RNA)
where:
Base-Base interactions energy: -995.053
where: short stacking energy: -383.404
Base-Backbone interact. energy: -3.743
local terms energy: -387.684912
where:
bonds (distance) C4'-P energy: -70.165
bonds (distance) P-C4' energy: -68.630
flat angles C4'-P-C4' energy: -80.028
flat angles P-C4'-P energy: -59.209
tors. eta vs tors. theta energy: -109.653
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: 2, replica: 7
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1345.334404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.334404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.996375 (E_RNA)
where:
Base-Base interactions energy: -957.770
where: short stacking energy: -409.090
Base-Backbone interact. energy: -0.158
local terms energy: -391.067767
where:
bonds (distance) C4'-P energy: -70.292
bonds (distance) P-C4' energy: -74.892
flat angles C4'-P-C4' energy: -82.363
flat angles P-C4'-P energy: -53.704
tors. eta vs tors. theta energy: -109.816
Dist. restrs. and SS energy: 3.662 (S_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: 458
Temperature: 1.000000
Total energy: -1339.877965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.877965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.903312 (E_RNA)
where:
Base-Base interactions energy: -983.050
where: short stacking energy: -382.044
Base-Backbone interact. energy: 0.185
local terms energy: -360.039243
where:
bonds (distance) C4'-P energy: -62.075
bonds (distance) P-C4' energy: -64.137
flat angles C4'-P-C4' energy: -72.928
flat angles P-C4'-P energy: -64.650
tors. eta vs tors. theta energy: -96.250
Dist. restrs. and SS energy: 3.025 (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: 458
Temperature: 1.050000
Total energy: -1304.145843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.145843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.836445 (E_RNA)
where:
Base-Base interactions energy: -936.570
where: short stacking energy: -392.896
Base-Backbone interact. energy: -0.961
local terms energy: -370.304786
where:
bonds (distance) C4'-P energy: -61.921
bonds (distance) P-C4' energy: -66.174
flat angles C4'-P-C4' energy: -84.737
flat angles P-C4'-P energy: -46.181
tors. eta vs tors. theta energy: -111.292
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: 5, replica: 2
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1267.841232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.841232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.105470 (E_RNA)
where:
Base-Base interactions energy: -906.193
where: short stacking energy: -366.860
Base-Backbone interact. energy: -3.894
local terms energy: -361.018101
where:
bonds (distance) C4'-P energy: -59.449
bonds (distance) P-C4' energy: -69.793
flat angles C4'-P-C4' energy: -75.462
flat angles P-C4'-P energy: -51.714
tors. eta vs tors. theta energy: -104.599
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: 6, replica: 10
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -1211.187429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.187429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.693768 (E_RNA)
where:
Base-Base interactions energy: -882.111
where: short stacking energy: -365.824
Base-Backbone interact. energy: 1.498
local terms energy: -335.080550
where:
bonds (distance) C4'-P energy: -54.971
bonds (distance) P-C4' energy: -63.330
flat angles C4'-P-C4' energy: -69.504
flat angles P-C4'-P energy: -52.719
tors. eta vs tors. theta energy: -94.556
Dist. restrs. and SS energy: 4.506 (S_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: 458
Temperature: 1.200000
Total energy: -1174.459289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.459289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.124741 (E_RNA)
where:
Base-Base interactions energy: -844.718
where: short stacking energy: -330.963
Base-Backbone interact. energy: 3.165
local terms energy: -337.571833
where:
bonds (distance) C4'-P energy: -66.503
bonds (distance) P-C4' energy: -62.866
flat angles C4'-P-C4' energy: -66.871
flat angles P-C4'-P energy: -44.940
tors. eta vs tors. theta energy: -96.391
Dist. restrs. and SS energy: 4.665 (S_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: 458
Temperature: 1.250000
Total energy: -1036.606201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.606201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.276962 (E_RNA)
where:
Base-Base interactions energy: -746.827
where: short stacking energy: -294.038
Base-Backbone interact. energy: -1.380
local terms energy: -310.070127
where:
bonds (distance) C4'-P energy: -64.170
bonds (distance) P-C4' energy: -64.432
flat angles C4'-P-C4' energy: -65.873
flat angles P-C4'-P energy: -39.454
tors. eta vs tors. theta energy: -76.142
Dist. restrs. and SS energy: 21.671 (S_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: 458
Temperature: 1.300000
Total energy: -989.954145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.954145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.824398 (E_RNA)
where:
Base-Base interactions energy: -705.137
where: short stacking energy: -286.077
Base-Backbone interact. energy: -1.179
local terms energy: -297.507956
where:
bonds (distance) C4'-P energy: -54.832
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -58.170
flat angles P-C4'-P energy: -35.144
tors. eta vs tors. theta energy: -91.464
Dist. restrs. and SS energy: 13.870 (S_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: 458
Temperature: 1.350000
Total energy: -897.825016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.825016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.538168 (E_RNA)
where:
Base-Base interactions energy: -655.490
where: short stacking energy: -264.916
Base-Backbone interact. energy: -2.238
local terms energy: -266.810004
where:
bonds (distance) C4'-P energy: -58.792
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -65.548
flat angles P-C4'-P energy: -27.873
tors. eta vs tors. theta energy: -57.764
Dist. restrs. and SS energy: 26.713 (S_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: 459
Temperature: 0.900000
Total energy: -1382.583129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.583129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.856097 (E_RNA)
where:
Base-Base interactions energy: -975.027
where: short stacking energy: -388.575
Base-Backbone interact. energy: -2.242
local terms energy: -406.587059
where:
bonds (distance) C4'-P energy: -71.365
bonds (distance) P-C4' energy: -77.242
flat angles C4'-P-C4' energy: -84.952
flat angles P-C4'-P energy: -59.884
tors. eta vs tors. theta energy: -113.145
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: 2, replica: 7
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1334.430277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.430277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.906141 (E_RNA)
where:
Base-Base interactions energy: -968.836
where: short stacking energy: -400.114
Base-Backbone interact. energy: 1.392
local terms energy: -371.462312
where:
bonds (distance) C4'-P energy: -65.845
bonds (distance) P-C4' energy: -66.854
flat angles C4'-P-C4' energy: -73.395
flat angles P-C4'-P energy: -56.383
tors. eta vs tors. theta energy: -108.985
Dist. restrs. and SS energy: 4.476 (S_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: 459
Temperature: 1.000000
Total energy: -1310.356475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.356475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.124186 (E_RNA)
where:
Base-Base interactions energy: -945.447
where: short stacking energy: -352.621
Base-Backbone interact. energy: -2.292
local terms energy: -367.385077
where:
bonds (distance) C4'-P energy: -69.257
bonds (distance) P-C4' energy: -63.398
flat angles C4'-P-C4' energy: -81.961
flat angles P-C4'-P energy: -57.309
tors. eta vs tors. theta energy: -95.460
Dist. restrs. and SS energy: 4.768 (S_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: 459
Temperature: 1.050000
Total energy: -1281.225975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.225975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.139242 (E_RNA)
where:
Base-Base interactions energy: -911.759
where: short stacking energy: -370.487
Base-Backbone interact. energy: -2.235
local terms energy: -371.146050
where:
bonds (distance) C4'-P energy: -66.385
bonds (distance) P-C4' energy: -62.225
flat angles C4'-P-C4' energy: -77.358
flat angles P-C4'-P energy: -58.519
tors. eta vs tors. theta energy: -106.659
Dist. restrs. and SS energy: 3.913 (S_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: 459
Temperature: 1.100000
Total energy: -1281.123998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.123998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.108783 (E_RNA)
where:
Base-Base interactions energy: -931.011
where: short stacking energy: -382.165
Base-Backbone interact. energy: 2.243
local terms energy: -355.340810
where:
bonds (distance) C4'-P energy: -60.814
bonds (distance) P-C4' energy: -71.984
flat angles C4'-P-C4' energy: -77.329
flat angles P-C4'-P energy: -37.509
tors. eta vs tors. theta energy: -107.704
Dist. restrs. and SS energy: 2.985 (S_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: 459
Temperature: 1.150000
Total energy: -1213.609980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.910758 (E_RNA)
where:
Base-Base interactions energy: -874.713
where: short stacking energy: -349.203
Base-Backbone interact. energy: 2.097
local terms energy: -343.294545
where:
bonds (distance) C4'-P energy: -58.874
bonds (distance) P-C4' energy: -71.023
flat angles C4'-P-C4' energy: -76.432
flat angles P-C4'-P energy: -42.474
tors. eta vs tors. theta energy: -94.492
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: 7, replica: 1
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1181.342816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.769929 (E_RNA)
where:
Base-Base interactions energy: -842.050
where: short stacking energy: -330.178
Base-Backbone interact. energy: 0.314
local terms energy: -346.033891
where:
bonds (distance) C4'-P energy: -65.613
bonds (distance) P-C4' energy: -65.826
flat angles C4'-P-C4' energy: -76.693
flat angles P-C4'-P energy: -41.714
tors. eta vs tors. theta energy: -96.188
Dist. restrs. and SS energy: 6.427 (S_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: 459
Temperature: 1.250000
Total energy: -1098.618319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.618319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.461407 (E_RNA)
where:
Base-Base interactions energy: -799.362
where: short stacking energy: -311.298
Base-Backbone interact. energy: -0.237
local terms energy: -309.862792
where:
bonds (distance) C4'-P energy: -57.348
bonds (distance) P-C4' energy: -55.381
flat angles C4'-P-C4' energy: -76.445
flat angles P-C4'-P energy: -47.505
tors. eta vs tors. theta energy: -73.183
Dist. restrs. and SS energy: 10.843 (S_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: 459
Temperature: 1.300000
Total energy: -1006.230111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.128428 (E_RNA)
where:
Base-Base interactions energy: -721.551
where: short stacking energy: -290.542
Base-Backbone interact. energy: -1.879
local terms energy: -292.698215
where:
bonds (distance) C4'-P energy: -60.703
bonds (distance) P-C4' energy: -59.501
flat angles C4'-P-C4' energy: -62.475
flat angles P-C4'-P energy: -28.930
tors. eta vs tors. theta energy: -81.089
Dist. restrs. and SS energy: 9.898 (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: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -901.019929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.019929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.142744 (E_RNA)
where:
Base-Base interactions energy: -630.725
where: short stacking energy: -240.595
Base-Backbone interact. energy: -0.380
local terms energy: -288.038178
where:
bonds (distance) C4'-P energy: -49.232
bonds (distance) P-C4' energy: -50.848
flat angles C4'-P-C4' energy: -75.498
flat angles P-C4'-P energy: -41.392
tors. eta vs tors. theta energy: -71.068
Dist. restrs. and SS energy: 18.123 (S_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: 460
Temperature: 0.900000
Total energy: -1383.325970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.325970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.933149 (E_RNA)
where:
Base-Base interactions energy: -972.626
where: short stacking energy: -404.647
Base-Backbone interact. energy: -2.367
local terms energy: -410.939955
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -70.243
flat angles C4'-P-C4' energy: -84.136
flat angles P-C4'-P energy: -68.943
tors. eta vs tors. theta energy: -119.976
Dist. restrs. and SS energy: 2.607 (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: 7
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1346.432548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.432548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.894240 (E_RNA)
where:
Base-Base interactions energy: -955.515
where: short stacking energy: -380.826
Base-Backbone interact. energy: -0.302
local terms energy: -393.077127
where:
bonds (distance) C4'-P energy: -71.193
bonds (distance) P-C4' energy: -72.178
flat angles C4'-P-C4' energy: -76.945
flat angles P-C4'-P energy: -62.161
tors. eta vs tors. theta energy: -110.599
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: 3, replica: 4
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1315.530082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.530082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.773855 (E_RNA)
where:
Base-Base interactions energy: -941.484
where: short stacking energy: -373.389
Base-Backbone interact. energy: -0.198
local terms energy: -376.091691
where:
bonds (distance) C4'-P energy: -67.693
bonds (distance) P-C4' energy: -70.724
flat angles C4'-P-C4' energy: -84.716
flat angles P-C4'-P energy: -49.228
tors. eta vs tors. theta energy: -103.729
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: 2
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1283.739803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.739803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.649243 (E_RNA)
where:
Base-Base interactions energy: -930.002
where: short stacking energy: -367.413
Base-Backbone interact. energy: -1.189
local terms energy: -355.458224
where:
bonds (distance) C4'-P energy: -59.692
bonds (distance) P-C4' energy: -74.152
flat angles C4'-P-C4' energy: -67.851
flat angles P-C4'-P energy: -54.984
tors. eta vs tors. theta energy: -98.779
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: 5, replica: 5
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1280.908964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.908964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.346144 (E_RNA)
where:
Base-Base interactions energy: -914.647
where: short stacking energy: -375.201
Base-Backbone interact. energy: -0.721
local terms energy: -367.978089
where:
bonds (distance) C4'-P energy: -54.803
bonds (distance) P-C4' energy: -67.810
flat angles C4'-P-C4' energy: -82.898
flat angles P-C4'-P energy: -53.625
tors. eta vs tors. theta energy: -108.842
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: 10
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1186.747238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.747238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.826823 (E_RNA)
where:
Base-Base interactions energy: -844.711
where: short stacking energy: -348.272
Base-Backbone interact. energy: -3.158
local terms energy: -347.957988
where:
bonds (distance) C4'-P energy: -68.488
bonds (distance) P-C4' energy: -58.749
flat angles C4'-P-C4' energy: -71.014
flat angles P-C4'-P energy: -49.718
tors. eta vs tors. theta energy: -99.990
Dist. restrs. and SS energy: 9.080 (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: 1
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1170.195618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.195618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.358323 (E_RNA)
where:
Base-Base interactions energy: -820.853
where: short stacking energy: -315.777
Base-Backbone interact. energy: 0.610
local terms energy: -355.115747
where:
bonds (distance) C4'-P energy: -70.844
bonds (distance) P-C4' energy: -70.564
flat angles C4'-P-C4' energy: -78.512
flat angles P-C4'-P energy: -47.482
tors. eta vs tors. theta energy: -87.713
Dist. restrs. and SS energy: 5.163 (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: 6
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -1094.207402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.207402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.203609 (E_RNA)
where:
Base-Base interactions energy: -804.391
where: short stacking energy: -295.241
Base-Backbone interact. energy: 0.887
local terms energy: -294.699016
where:
bonds (distance) C4'-P energy: -58.380
bonds (distance) P-C4' energy: -60.556
flat angles C4'-P-C4' energy: -66.039
flat angles P-C4'-P energy: -38.738
tors. eta vs tors. theta energy: -70.986
Dist. restrs. and SS energy: 3.996 (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: 9
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -1000.608669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.608669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.840749 (E_RNA)
where:
Base-Base interactions energy: -720.683
where: short stacking energy: -282.009
Base-Backbone interact. energy: -0.895
local terms energy: -288.262481
where:
bonds (distance) C4'-P energy: -56.332
bonds (distance) P-C4' energy: -53.238
flat angles C4'-P-C4' energy: -67.487
flat angles P-C4'-P energy: -30.448
tors. eta vs tors. theta energy: -80.758
Dist. restrs. and SS energy: 9.232 (S_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: 460
Temperature: 1.350000
Total energy: -943.489854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.489854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.775094 (E_RNA)
where:
Base-Base interactions energy: -667.200
where: short stacking energy: -277.912
Base-Backbone interact. energy: -0.088
local terms energy: -298.487718
where:
bonds (distance) C4'-P energy: -59.991
bonds (distance) P-C4' energy: -47.837
flat angles C4'-P-C4' energy: -66.342
flat angles P-C4'-P energy: -45.348
tors. eta vs tors. theta energy: -78.971
Dist. restrs. and SS energy: 22.285 (S_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: 461
Temperature: 0.900000
Total energy: -1395.541760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.541760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.396339 (E_RNA)
where:
Base-Base interactions energy: -994.100
where: short stacking energy: -406.824
Base-Backbone interact. energy: -0.254
local terms energy: -405.041807
where:
bonds (distance) C4'-P energy: -66.483
bonds (distance) P-C4' energy: -77.120
flat angles C4'-P-C4' energy: -77.527
flat angles P-C4'-P energy: -58.616
tors. eta vs tors. theta energy: -125.296
Dist. restrs. and SS energy: 3.855 (S_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: 461
Temperature: 0.950000
Total energy: -1351.284158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.286870 (E_RNA)
where:
Base-Base interactions energy: -963.426
where: short stacking energy: -383.676
Base-Backbone interact. energy: -3.151
local terms energy: -387.709378
where:
bonds (distance) C4'-P energy: -72.196
bonds (distance) P-C4' energy: -74.825
flat angles C4'-P-C4' energy: -77.592
flat angles P-C4'-P energy: -49.492
tors. eta vs tors. theta energy: -113.604
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: 3, replica: 7
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1286.515956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.514813 (E_RNA)
where:
Base-Base interactions energy: -938.449
where: short stacking energy: -373.487
Base-Backbone interact. energy: -1.381
local terms energy: -349.684605
where:
bonds (distance) C4'-P energy: -61.943
bonds (distance) P-C4' energy: -62.110
flat angles C4'-P-C4' energy: -69.100
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -104.153
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: 4, replica: 5
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1314.263991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.263991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.848619 (E_RNA)
where:
Base-Base interactions energy: -935.172
where: short stacking energy: -368.773
Base-Backbone interact. energy: -3.383
local terms energy: -378.293047
where:
bonds (distance) C4'-P energy: -69.166
bonds (distance) P-C4' energy: -64.883
flat angles C4'-P-C4' energy: -75.660
flat angles P-C4'-P energy: -54.123
tors. eta vs tors. theta energy: -114.462
Dist. restrs. and SS energy: 2.585 (S_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: 461
Temperature: 1.100000
Total energy: -1264.551876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.551876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.636852 (E_RNA)
where:
Base-Base interactions energy: -910.755
where: short stacking energy: -365.702
Base-Backbone interact. energy: 0.838
local terms energy: -357.719089
where:
bonds (distance) C4'-P energy: -64.389
bonds (distance) P-C4' energy: -70.961
flat angles C4'-P-C4' energy: -67.950
flat angles P-C4'-P energy: -52.888
tors. eta vs tors. theta energy: -101.531
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: 6, replica: 10
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1215.614131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.614131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.682402 (E_RNA)
where:
Base-Base interactions energy: -866.051
where: short stacking energy: -352.482
Base-Backbone interact. energy: 2.623
local terms energy: -360.254737
where:
bonds (distance) C4'-P energy: -56.262
bonds (distance) P-C4' energy: -75.568
flat angles C4'-P-C4' energy: -78.579
flat angles P-C4'-P energy: -50.399
tors. eta vs tors. theta energy: -99.446
Dist. restrs. and SS energy: 8.068 (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: 461
Temperature: 1.200000
Total energy: -1168.699522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.699522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.380977 (E_RNA)
where:
Base-Base interactions energy: -827.640
where: short stacking energy: -337.109
Base-Backbone interact. energy: -0.471
local terms energy: -347.269499
where:
bonds (distance) C4'-P energy: -65.365
bonds (distance) P-C4' energy: -64.579
flat angles C4'-P-C4' energy: -74.951
flat angles P-C4'-P energy: -38.832
tors. eta vs tors. theta energy: -103.542
Dist. restrs. and SS energy: 6.681 (S_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: 461
Temperature: 1.250000
Total energy: -1088.194062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.194062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.277810 (E_RNA)
where:
Base-Base interactions energy: -800.546
where: short stacking energy: -302.319
Base-Backbone interact. energy: 1.948
local terms energy: -299.679504
where:
bonds (distance) C4'-P energy: -54.869
bonds (distance) P-C4' energy: -60.409
flat angles C4'-P-C4' energy: -65.000
flat angles P-C4'-P energy: -45.530
tors. eta vs tors. theta energy: -73.872
Dist. restrs. and SS energy: 10.084 (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: 9
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -1020.127593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.127593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.690958 (E_RNA)
where:
Base-Base interactions energy: -715.289
where: short stacking energy: -275.854
Base-Backbone interact. energy: -2.851
local terms energy: -307.550836
where:
bonds (distance) C4'-P energy: -74.900
bonds (distance) P-C4' energy: -48.905
flat angles C4'-P-C4' energy: -71.265
flat angles P-C4'-P energy: -34.049
tors. eta vs tors. theta energy: -78.432
Dist. restrs. and SS energy: 5.563 (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: 461
Temperature: 1.350000
Total energy: -942.004273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.759610 (E_RNA)
where:
Base-Base interactions energy: -676.465
where: short stacking energy: -273.390
Base-Backbone interact. energy: -1.244
local terms energy: -282.050437
where:
bonds (distance) C4'-P energy: -46.135
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -61.961
flat angles P-C4'-P energy: -34.861
tors. eta vs tors. theta energy: -77.090
Dist. restrs. and SS energy: 17.755 (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: 462
Temperature: 0.900000
Total energy: -1385.941465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.941465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.461288 (E_RNA)
where:
Base-Base interactions energy: -996.466
where: short stacking energy: -415.795
Base-Backbone interact. energy: 2.265
local terms energy: -393.260970
where:
bonds (distance) C4'-P energy: -63.203
bonds (distance) P-C4' energy: -73.581
flat angles C4'-P-C4' energy: -74.337
flat angles P-C4'-P energy: -60.967
tors. eta vs tors. theta energy: -121.173
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: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1361.962432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.962432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.982725 (E_RNA)
where:
Base-Base interactions energy: -988.420
where: short stacking energy: -386.993
Base-Backbone interact. energy: -1.416
local terms energy: -378.147227
where:
bonds (distance) C4'-P energy: -72.270
bonds (distance) P-C4' energy: -65.460
flat angles C4'-P-C4' energy: -79.599
flat angles P-C4'-P energy: -49.110
tors. eta vs tors. theta energy: -111.709
Dist. restrs. and SS energy: 6.020 (S_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: 462
Temperature: 1.000000
Total energy: -1305.007141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.007141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.959496 (E_RNA)
where:
Base-Base interactions energy: -922.568
where: short stacking energy: -366.503
Base-Backbone interact. energy: 1.088
local terms energy: -387.479635
where:
bonds (distance) C4'-P energy: -76.607
bonds (distance) P-C4' energy: -65.493
flat angles C4'-P-C4' energy: -80.252
flat angles P-C4'-P energy: -58.532
tors. eta vs tors. theta energy: -106.596
Dist. restrs. and SS energy: 3.952 (S_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: 462
Temperature: 1.050000
Total energy: -1321.894221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.894221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.371264 (E_RNA)
where:
Base-Base interactions energy: -953.916
where: short stacking energy: -383.309
Base-Backbone interact. energy: 3.519
local terms energy: -372.974310
where:
bonds (distance) C4'-P energy: -59.925
bonds (distance) P-C4' energy: -56.826
flat angles C4'-P-C4' energy: -79.977
flat angles P-C4'-P energy: -55.759
tors. eta vs tors. theta energy: -120.488
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: 5, replica: 2
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1277.097876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.097876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.070989 (E_RNA)
where:
Base-Base interactions energy: -909.251
where: short stacking energy: -362.213
Base-Backbone interact. energy: 1.916
local terms energy: -373.735319
where:
bonds (distance) C4'-P energy: -66.523
bonds (distance) P-C4' energy: -65.478
flat angles C4'-P-C4' energy: -82.353
flat angles P-C4'-P energy: -52.408
tors. eta vs tors. theta energy: -106.974
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: 6, replica: 10
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1195.835093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.835093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.776517 (E_RNA)
where:
Base-Base interactions energy: -862.775
where: short stacking energy: -356.195
Base-Backbone interact. energy: 1.339
local terms energy: -338.341114
where:
bonds (distance) C4'-P energy: -52.714
bonds (distance) P-C4' energy: -54.824
flat angles C4'-P-C4' energy: -79.311
flat angles P-C4'-P energy: -53.693
tors. eta vs tors. theta energy: -97.800
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: 462
Temperature: 1.200000
Total energy: -1168.335374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.335374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.935074 (E_RNA)
where:
Base-Base interactions energy: -841.823
where: short stacking energy: -336.550
Base-Backbone interact. energy: -1.699
local terms energy: -327.412975
where:
bonds (distance) C4'-P energy: -62.913
bonds (distance) P-C4' energy: -65.739
flat angles C4'-P-C4' energy: -63.844
flat angles P-C4'-P energy: -43.110
tors. eta vs tors. theta energy: -91.809
Dist. restrs. and SS energy: 2.600 (S_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: 462
Temperature: 1.250000
Total energy: -1109.823800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.823800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.443245 (E_RNA)
where:
Base-Base interactions energy: -826.145
where: short stacking energy: -314.570
Base-Backbone interact. energy: -1.216
local terms energy: -287.081867
where:
bonds (distance) C4'-P energy: -38.905
bonds (distance) P-C4' energy: -51.909
flat angles C4'-P-C4' energy: -73.599
flat angles P-C4'-P energy: -35.374
tors. eta vs tors. theta energy: -87.294
Dist. restrs. and SS energy: 4.619 (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: 3
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -970.743916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.743916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.106404 (E_RNA)
where:
Base-Base interactions energy: -694.456
where: short stacking energy: -268.573
Base-Backbone interact. energy: -2.547
local terms energy: -299.103919
where:
bonds (distance) C4'-P energy: -65.725
bonds (distance) P-C4' energy: -69.566
flat angles C4'-P-C4' energy: -58.388
flat angles P-C4'-P energy: -34.740
tors. eta vs tors. theta energy: -70.685
Dist. restrs. and SS energy: 25.362 (S_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: 462
Temperature: 1.350000
Total energy: -999.806692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.806692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.100801 (E_RNA)
where:
Base-Base interactions energy: -707.797
where: short stacking energy: -270.145
Base-Backbone interact. energy: -1.701
local terms energy: -301.603281
where:
bonds (distance) C4'-P energy: -56.750
bonds (distance) P-C4' energy: -63.355
flat angles C4'-P-C4' energy: -68.123
flat angles P-C4'-P energy: -37.403
tors. eta vs tors. theta energy: -75.972
Dist. restrs. and SS energy: 11.294 (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: 463
Temperature: 0.900000
Total energy: -1380.876866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.768714 (E_RNA)
where:
Base-Base interactions energy: -981.095
where: short stacking energy: -408.312
Base-Backbone interact. energy: -1.077
local terms energy: -401.596957
where:
bonds (distance) C4'-P energy: -67.991
bonds (distance) P-C4' energy: -71.472
flat angles C4'-P-C4' energy: -85.052
flat angles P-C4'-P energy: -56.319
tors. eta vs tors. theta energy: -120.763
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: 2, replica: 7
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1302.302954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.302954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.245335 (E_RNA)
where:
Base-Base interactions energy: -930.632
where: short stacking energy: -380.480
Base-Backbone interact. energy: -1.645
local terms energy: -372.968163
where:
bonds (distance) C4'-P energy: -67.870
bonds (distance) P-C4' energy: -73.188
flat angles C4'-P-C4' energy: -74.717
flat angles P-C4'-P energy: -50.898
tors. eta vs tors. theta energy: -106.294
Dist. restrs. and SS energy: 2.942 (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: 4
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1323.961517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.961517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.370462 (E_RNA)
where:
Base-Base interactions energy: -954.185
where: short stacking energy: -373.406
Base-Backbone interact. energy: -2.367
local terms energy: -370.818516
where:
bonds (distance) C4'-P energy: -67.996
bonds (distance) P-C4' energy: -65.363
flat angles C4'-P-C4' energy: -78.205
flat angles P-C4'-P energy: -53.971
tors. eta vs tors. theta energy: -105.283
Dist. restrs. and SS energy: 3.409 (S_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: 463
Temperature: 1.050000
Total energy: -1299.480817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.480817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.687252 (E_RNA)
where:
Base-Base interactions energy: -930.324
where: short stacking energy: -370.366
Base-Backbone interact. energy: -0.345
local terms energy: -371.017754
where:
bonds (distance) C4'-P energy: -66.679
bonds (distance) P-C4' energy: -61.116
flat angles C4'-P-C4' energy: -71.403
flat angles P-C4'-P energy: -54.683
tors. eta vs tors. theta energy: -117.137
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: 5, replica: 2
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -1254.084387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.084387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.358740 (E_RNA)
where:
Base-Base interactions energy: -898.567
where: short stacking energy: -345.295
Base-Backbone interact. energy: -1.491
local terms energy: -356.301044
where:
bonds (distance) C4'-P energy: -66.143
bonds (distance) P-C4' energy: -63.056
flat angles C4'-P-C4' energy: -72.844
flat angles P-C4'-P energy: -52.895
tors. eta vs tors. theta energy: -101.363
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: 6, replica: 10
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1195.441831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.282595 (E_RNA)
where:
Base-Base interactions energy: -857.522
where: short stacking energy: -325.917
Base-Backbone interact. energy: -0.805
local terms energy: -343.955398
where:
bonds (distance) C4'-P energy: -63.456
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -71.813
flat angles P-C4'-P energy: -55.699
tors. eta vs tors. theta energy: -93.865
Dist. restrs. and SS energy: 6.841 (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: 463
Temperature: 1.200000
Total energy: -1167.904498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.904498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.927920 (E_RNA)
where:
Base-Base interactions energy: -852.175
where: short stacking energy: -330.354
Base-Backbone interact. energy: -1.118
local terms energy: -316.634724
where:
bonds (distance) C4'-P energy: -55.122
bonds (distance) P-C4' energy: -64.758
flat angles C4'-P-C4' energy: -67.363
flat angles P-C4'-P energy: -39.703
tors. eta vs tors. theta energy: -89.689
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: 6
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -1115.426318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.426318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.135827 (E_RNA)
where:
Base-Base interactions energy: -819.497
where: short stacking energy: -306.512
Base-Backbone interact. energy: -0.221
local terms energy: -302.418283
where:
bonds (distance) C4'-P energy: -60.882
bonds (distance) P-C4' energy: -50.449
flat angles C4'-P-C4' energy: -70.487
flat angles P-C4'-P energy: -42.217
tors. eta vs tors. theta energy: -78.382
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: 3
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -971.830688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.941975 (E_RNA)
where:
Base-Base interactions energy: -690.314
where: short stacking energy: -267.042
Base-Backbone interact. energy: 4.007
local terms energy: -301.635086
where:
bonds (distance) C4'-P energy: -71.298
bonds (distance) P-C4' energy: -61.642
flat angles C4'-P-C4' energy: -72.293
flat angles P-C4'-P energy: -32.957
tors. eta vs tors. theta energy: -63.445
Dist. restrs. and SS energy: 16.111 (S_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: 463
Temperature: 1.350000
Total energy: -977.754855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.754855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.201682 (E_RNA)
where:
Base-Base interactions energy: -744.198
where: short stacking energy: -273.147
Base-Backbone interact. energy: 0.265
local terms energy: -245.269142
where:
bonds (distance) C4'-P energy: -42.113
bonds (distance) P-C4' energy: -55.673
flat angles C4'-P-C4' energy: -57.018
flat angles P-C4'-P energy: -32.132
tors. eta vs tors. theta energy: -58.333
Dist. restrs. and SS energy: 11.447 (S_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: 464
Temperature: 0.900000
Total energy: -1386.977662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.977662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.758300 (E_RNA)
where:
Base-Base interactions energy: -983.187
where: short stacking energy: -394.168
Base-Backbone interact. energy: -0.088
local terms energy: -405.483253
where:
bonds (distance) C4'-P energy: -75.345
bonds (distance) P-C4' energy: -77.902
flat angles C4'-P-C4' energy: -80.057
flat angles P-C4'-P energy: -56.500
tors. eta vs tors. theta energy: -115.679
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: 7
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1316.616357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.616357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.724798 (E_RNA)
where:
Base-Base interactions energy: -952.185
where: short stacking energy: -382.791
Base-Backbone interact. energy: 0.304
local terms energy: -366.844661
where:
bonds (distance) C4'-P energy: -61.770
bonds (distance) P-C4' energy: -66.683
flat angles C4'-P-C4' energy: -76.341
flat angles P-C4'-P energy: -56.997
tors. eta vs tors. theta energy: -105.053
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: 3, replica: 4
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1323.237749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.237749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.794001 (E_RNA)
where:
Base-Base interactions energy: -958.779
where: short stacking energy: -378.870
Base-Backbone interact. energy: -0.822
local terms energy: -366.193140
where:
bonds (distance) C4'-P energy: -70.886
bonds (distance) P-C4' energy: -66.354
flat angles C4'-P-C4' energy: -77.197
flat angles P-C4'-P energy: -50.942
tors. eta vs tors. theta energy: -100.814
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: 4, replica: 5
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1316.549974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.549974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.197288 (E_RNA)
where:
Base-Base interactions energy: -949.082
where: short stacking energy: -383.762
Base-Backbone interact. energy: -0.635
local terms energy: -368.479703
where:
bonds (distance) C4'-P energy: -68.933
bonds (distance) P-C4' energy: -64.531
flat angles C4'-P-C4' energy: -79.464
flat angles P-C4'-P energy: -46.907
tors. eta vs tors. theta energy: -108.644
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: 5, replica: 2
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1269.969479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.969479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.607094 (E_RNA)
where:
Base-Base interactions energy: -922.097
where: short stacking energy: -367.450
Base-Backbone interact. energy: -0.438
local terms energy: -349.071398
where:
bonds (distance) C4'-P energy: -63.771
bonds (distance) P-C4' energy: -55.907
flat angles C4'-P-C4' energy: -82.015
flat angles P-C4'-P energy: -53.494
tors. eta vs tors. theta energy: -93.884
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: 6, replica: 10
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -1196.530118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.530118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.376652 (E_RNA)
where:
Base-Base interactions energy: -855.616
where: short stacking energy: -343.073
Base-Backbone interact. energy: 5.278
local terms energy: -349.038646
where:
bonds (distance) C4'-P energy: -75.138
bonds (distance) P-C4' energy: -69.749
flat angles C4'-P-C4' energy: -71.111
flat angles P-C4'-P energy: -41.749
tors. eta vs tors. theta energy: -91.293
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: 7, replica: 1
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -1145.811457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.811457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.825377 (E_RNA)
where:
Base-Base interactions energy: -810.566
where: short stacking energy: -311.118
Base-Backbone interact. energy: 1.989
local terms energy: -342.247832
where:
bonds (distance) C4'-P energy: -67.135
bonds (distance) P-C4' energy: -69.089
flat angles C4'-P-C4' energy: -72.534
flat angles P-C4'-P energy: -48.855
tors. eta vs tors. theta energy: -84.635
Dist. restrs. and SS energy: 5.014 (S_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: 464
Temperature: 1.250000
Total energy: -1102.114674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.114674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.550200 (E_RNA)
where:
Base-Base interactions energy: -805.633
where: short stacking energy: -295.577
Base-Backbone interact. energy: -3.142
local terms energy: -298.775035
where:
bonds (distance) C4'-P energy: -63.745
bonds (distance) P-C4' energy: -54.932
flat angles C4'-P-C4' energy: -74.913
flat angles P-C4'-P energy: -40.228
tors. eta vs tors. theta energy: -64.958
Dist. restrs. and SS energy: 5.436 (S_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: 464
Temperature: 1.300000
Total energy: -1013.906999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.906999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.856969 (E_RNA)
where:
Base-Base interactions energy: -741.120
where: short stacking energy: -296.809
Base-Backbone interact. energy: -2.258
local terms energy: -284.478726
where:
bonds (distance) C4'-P energy: -44.460
bonds (distance) P-C4' energy: -76.432
flat angles C4'-P-C4' energy: -58.217
flat angles P-C4'-P energy: -34.931
tors. eta vs tors. theta energy: -70.438
Dist. restrs. and SS energy: 13.950 (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: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -928.516457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.516457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.240641 (E_RNA)
where:
Base-Base interactions energy: -681.443
where: short stacking energy: -268.629
Base-Backbone interact. energy: 2.574
local terms energy: -274.371390
where:
bonds (distance) C4'-P energy: -65.779
bonds (distance) P-C4' energy: -60.148
flat angles C4'-P-C4' energy: -61.677
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -66.030
Dist. restrs. and SS energy: 24.724 (S_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: 465
Temperature: 0.900000
Total energy: -1380.234189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.234189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.777094 (E_RNA)
where:
Base-Base interactions energy: -996.077
where: short stacking energy: -402.139
Base-Backbone interact. energy: -1.457
local terms energy: -385.243065
where:
bonds (distance) C4'-P energy: -66.908
bonds (distance) P-C4' energy: -70.741
flat angles C4'-P-C4' energy: -77.535
flat angles P-C4'-P energy: -53.564
tors. eta vs tors. theta energy: -116.495
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: 2, replica: 4
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1340.830850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.830850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.713535 (E_RNA)
where:
Base-Base interactions energy: -963.440
where: short stacking energy: -365.857
Base-Backbone interact. energy: -2.391
local terms energy: -377.881693
where:
bonds (distance) C4'-P energy: -72.815
bonds (distance) P-C4' energy: -66.295
flat angles C4'-P-C4' energy: -81.546
flat angles P-C4'-P energy: -61.719
tors. eta vs tors. theta energy: -95.507
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: 3, replica: 7
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1304.820539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.820539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.066601 (E_RNA)
where:
Base-Base interactions energy: -967.267
where: short stacking energy: -387.026
Base-Backbone interact. energy: -1.371
local terms energy: -338.427773
where:
bonds (distance) C4'-P energy: -52.798
bonds (distance) P-C4' energy: -56.829
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -64.121
tors. eta vs tors. theta energy: -100.747
Dist. restrs. and SS energy: 2.246 (S_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: 465
Temperature: 1.050000
Total energy: -1317.030396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.030396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.952184 (E_RNA)
where:
Base-Base interactions energy: -932.113
where: short stacking energy: -375.048
Base-Backbone interact. energy: -0.662
local terms energy: -385.176903
where:
bonds (distance) C4'-P energy: -73.383
bonds (distance) P-C4' energy: -68.510
flat angles C4'-P-C4' energy: -78.829
flat angles P-C4'-P energy: -52.522
tors. eta vs tors. theta energy: -111.932
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: 5, replica: 2
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1248.325372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.325372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.025841 (E_RNA)
where:
Base-Base interactions energy: -897.222
where: short stacking energy: -375.935
Base-Backbone interact. energy: 0.507
local terms energy: -355.311448
where:
bonds (distance) C4'-P energy: -62.380
bonds (distance) P-C4' energy: -66.738
flat angles C4'-P-C4' energy: -72.278
flat angles P-C4'-P energy: -52.323
tors. eta vs tors. theta energy: -101.592
Dist. restrs. and SS energy: 3.700 (S_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: 465
Temperature: 1.150000
Total energy: -1172.107558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.107558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.447038 (E_RNA)
where:
Base-Base interactions energy: -825.888
where: short stacking energy: -319.255
Base-Backbone interact. energy: -1.278
local terms energy: -348.280458
where:
bonds (distance) C4'-P energy: -67.733
bonds (distance) P-C4' energy: -65.663
flat angles C4'-P-C4' energy: -72.994
flat angles P-C4'-P energy: -48.726
tors. eta vs tors. theta energy: -93.164
Dist. restrs. and SS energy: 3.339 (S_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: 465
Temperature: 1.200000
Total energy: -1175.722132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.722132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.068753 (E_RNA)
where:
Base-Base interactions energy: -858.409
where: short stacking energy: -340.790
Base-Backbone interact. energy: -0.773
local terms energy: -321.886692
where:
bonds (distance) C4'-P energy: -46.428
bonds (distance) P-C4' energy: -62.323
flat angles C4'-P-C4' energy: -80.264
flat angles P-C4'-P energy: -43.311
tors. eta vs tors. theta energy: -89.560
Dist. restrs. and SS energy: 5.347 (S_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: 465
Temperature: 1.250000
Total energy: -1086.502086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.502086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.363326 (E_RNA)
where:
Base-Base interactions energy: -780.071
where: short stacking energy: -298.476
Base-Backbone interact. energy: 1.452
local terms energy: -314.744644
where:
bonds (distance) C4'-P energy: -65.745
bonds (distance) P-C4' energy: -62.096
flat angles C4'-P-C4' energy: -68.643
flat angles P-C4'-P energy: -51.508
tors. eta vs tors. theta energy: -66.753
Dist. restrs. and SS energy: 6.861 (S_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: 465
Temperature: 1.300000
Total energy: -982.743961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.743961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.205671 (E_RNA)
where:
Base-Base interactions energy: -722.264
where: short stacking energy: -274.058
Base-Backbone interact. energy: 10.612
local terms energy: -283.554636
where:
bonds (distance) C4'-P energy: -58.120
bonds (distance) P-C4' energy: -58.714
flat angles C4'-P-C4' energy: -62.173
flat angles P-C4'-P energy: -42.851
tors. eta vs tors. theta energy: -61.697
Dist. restrs. and SS energy: 12.462 (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: 465
Temperature: 1.350000
Total energy: -1026.349609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.349609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.241021 (E_RNA)
where:
Base-Base interactions energy: -748.198
where: short stacking energy: -293.280
Base-Backbone interact. energy: -0.184
local terms energy: -286.858403
where:
bonds (distance) C4'-P energy: -57.707
bonds (distance) P-C4' energy: -57.152
flat angles C4'-P-C4' energy: -65.333
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -82.671
Dist. restrs. and SS energy: 8.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1378.834957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.155951 (E_RNA)
where:
Base-Base interactions energy: -981.570
where: short stacking energy: -393.099
Base-Backbone interact. energy: 0.657
local terms energy: -401.242952
where:
bonds (distance) C4'-P energy: -76.036
bonds (distance) P-C4' energy: -71.949
flat angles C4'-P-C4' energy: -84.331
flat angles P-C4'-P energy: -61.922
tors. eta vs tors. theta energy: -107.006
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: 2, replica: 8
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1366.736435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.736435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.146514 (E_RNA)
where:
Base-Base interactions energy: -975.193
where: short stacking energy: -410.316
Base-Backbone interact. energy: -0.115
local terms energy: -393.838644
where:
bonds (distance) C4'-P energy: -66.690
bonds (distance) P-C4' energy: -67.533
flat angles C4'-P-C4' energy: -83.222
flat angles P-C4'-P energy: -58.680
tors. eta vs tors. theta energy: -117.714
Dist. restrs. and SS energy: 2.410 (S_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: 466
Temperature: 1.000000
Total energy: -1340.929158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.929158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.023579 (E_RNA)
where:
Base-Base interactions energy: -966.121
where: short stacking energy: -368.669
Base-Backbone interact. energy: -1.145
local terms energy: -375.757271
where:
bonds (distance) C4'-P energy: -70.885
bonds (distance) P-C4' energy: -69.786
flat angles C4'-P-C4' energy: -82.565
flat angles P-C4'-P energy: -47.259
tors. eta vs tors. theta energy: -105.262
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: 7
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1273.973997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.973997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.658751 (E_RNA)
where:
Base-Base interactions energy: -902.645
where: short stacking energy: -361.233
Base-Backbone interact. energy: -1.055
local terms energy: -373.958645
where:
bonds (distance) C4'-P energy: -64.561
bonds (distance) P-C4' energy: -68.791
flat angles C4'-P-C4' energy: -83.078
flat angles P-C4'-P energy: -59.101
tors. eta vs tors. theta energy: -98.427
Dist. restrs. and SS energy: 3.685 (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: 2
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1238.618962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.604076 (E_RNA)
where:
Base-Base interactions energy: -903.578
where: short stacking energy: -356.078
Base-Backbone interact. energy: -1.416
local terms energy: -336.609607
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -60.209
flat angles C4'-P-C4' energy: -73.855
flat angles P-C4'-P energy: -54.024
tors. eta vs tors. theta energy: -96.454
Dist. restrs. and SS energy: 2.985 (S_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: 466
Temperature: 1.150000
Total energy: -1202.794224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.794224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.161379 (E_RNA)
where:
Base-Base interactions energy: -851.564
where: short stacking energy: -323.320
Base-Backbone interact. energy: -1.860
local terms energy: -352.738084
where:
bonds (distance) C4'-P energy: -78.822
bonds (distance) P-C4' energy: -56.241
flat angles C4'-P-C4' energy: -75.470
flat angles P-C4'-P energy: -48.507
tors. eta vs tors. theta energy: -93.698
Dist. restrs. and SS energy: 3.367 (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: 6
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -1141.444745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.444745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.889209 (E_RNA)
where:
Base-Base interactions energy: -834.008
where: short stacking energy: -319.926
Base-Backbone interact. energy: -0.657
local terms energy: -312.223782
where:
bonds (distance) C4'-P energy: -53.081
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -73.531
flat angles P-C4'-P energy: -40.710
tors. eta vs tors. theta energy: -87.779
Dist. restrs. and SS energy: 5.444 (S_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: 466
Temperature: 1.250000
Total energy: -1135.463907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.463907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.700018 (E_RNA)
where:
Base-Base interactions energy: -821.432
where: short stacking energy: -335.018
Base-Backbone interact. energy: 3.773
local terms energy: -324.041087
where:
bonds (distance) C4'-P energy: -64.122
bonds (distance) P-C4' energy: -59.604
flat angles C4'-P-C4' energy: -74.240
flat angles P-C4'-P energy: -43.236
tors. eta vs tors. theta energy: -82.840
Dist. restrs. and SS energy: 6.236 (S_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: 466
Temperature: 1.300000
Total energy: -1065.431507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.431507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.132182 (E_RNA)
where:
Base-Base interactions energy: -769.806
where: short stacking energy: -298.017
Base-Backbone interact. energy: -2.458
local terms energy: -303.867990
where:
bonds (distance) C4'-P energy: -58.177
bonds (distance) P-C4' energy: -53.788
flat angles C4'-P-C4' energy: -61.669
flat angles P-C4'-P energy: -49.060
tors. eta vs tors. theta energy: -81.173
Dist. restrs. and SS energy: 10.701 (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: 9
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -953.424616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.986059 (E_RNA)
where:
Base-Base interactions energy: -689.444
where: short stacking energy: -263.330
Base-Backbone interact. energy: -6.471
local terms energy: -273.071443
where:
bonds (distance) C4'-P energy: -50.558
bonds (distance) P-C4' energy: -44.534
flat angles C4'-P-C4' energy: -72.498
flat angles P-C4'-P energy: -38.925
tors. eta vs tors. theta energy: -66.556
Dist. restrs. and SS energy: 15.561 (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: 4
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1397.053243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.053243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.191106 (E_RNA)
where:
Base-Base interactions energy: -995.507
where: short stacking energy: -404.158
Base-Backbone interact. energy: -2.317
local terms energy: -402.366689
where:
bonds (distance) C4'-P energy: -74.255
bonds (distance) P-C4' energy: -68.161
flat angles C4'-P-C4' energy: -88.354
flat angles P-C4'-P energy: -63.797
tors. eta vs tors. theta energy: -107.800
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: 2, replica: 8
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1353.743884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.743884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.225993 (E_RNA)
where:
Base-Base interactions energy: -962.510
where: short stacking energy: -401.980
Base-Backbone interact. energy: -1.684
local terms energy: -393.031955
where:
bonds (distance) C4'-P energy: -67.441
bonds (distance) P-C4' energy: -74.902
flat angles C4'-P-C4' energy: -78.719
flat angles P-C4'-P energy: -55.141
tors. eta vs tors. theta energy: -116.829
Dist. restrs. and SS energy: 3.482 (S_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: 467
Temperature: 1.000000
Total energy: -1350.592211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.592211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.116855 (E_RNA)
where:
Base-Base interactions energy: -972.069
where: short stacking energy: -393.220
Base-Backbone interact. energy: 0.406
local terms energy: -380.453236
where:
bonds (distance) C4'-P energy: -66.816
bonds (distance) P-C4' energy: -63.072
flat angles C4'-P-C4' energy: -80.766
flat angles P-C4'-P energy: -54.512
tors. eta vs tors. theta energy: -115.287
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: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1276.563897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.563897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.624502 (E_RNA)
where:
Base-Base interactions energy: -912.881
where: short stacking energy: -376.922
Base-Backbone interact. energy: -1.768
local terms energy: -364.975758
where:
bonds (distance) C4'-P energy: -63.277
bonds (distance) P-C4' energy: -73.183
flat angles C4'-P-C4' energy: -80.415
flat angles P-C4'-P energy: -50.998
tors. eta vs tors. theta energy: -97.103
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: 5, replica: 2
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1274.903574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.903574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.004241 (E_RNA)
where:
Base-Base interactions energy: -913.575
where: short stacking energy: -362.518
Base-Backbone interact. energy: -0.615
local terms energy: -362.813722
where:
bonds (distance) C4'-P energy: -59.040
bonds (distance) P-C4' energy: -71.770
flat angles C4'-P-C4' energy: -75.462
flat angles P-C4'-P energy: -54.008
tors. eta vs tors. theta energy: -102.534
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: 6, replica: 6
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -1188.745147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.745147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.749625 (E_RNA)
where:
Base-Base interactions energy: -882.985
where: short stacking energy: -341.869
Base-Backbone interact. energy: -1.296
local terms energy: -308.468762
where:
bonds (distance) C4'-P energy: -50.728
bonds (distance) P-C4' energy: -55.030
flat angles C4'-P-C4' energy: -75.319
flat angles P-C4'-P energy: -34.618
tors. eta vs tors. theta energy: -92.775
Dist. restrs. and SS energy: 4.004 (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: 1
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -1142.918505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.918505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.091399 (E_RNA)
where:
Base-Base interactions energy: -825.106
where: short stacking energy: -309.851
Base-Backbone interact. energy: 0.424
local terms energy: -323.409619
where:
bonds (distance) C4'-P energy: -49.597
bonds (distance) P-C4' energy: -60.283
flat angles C4'-P-C4' energy: -72.460
flat angles P-C4'-P energy: -54.103
tors. eta vs tors. theta energy: -86.966
Dist. restrs. and SS energy: 5.173 (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: 10
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -1127.634818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.634818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.811161 (E_RNA)
where:
Base-Base interactions energy: -817.404
where: short stacking energy: -333.543
Base-Backbone interact. energy: 6.431
local terms energy: -326.838200
where:
bonds (distance) C4'-P energy: -66.743
bonds (distance) P-C4' energy: -55.507
flat angles C4'-P-C4' energy: -73.001
flat angles P-C4'-P energy: -44.904
tors. eta vs tors. theta energy: -86.684
Dist. restrs. and SS energy: 10.176 (S_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: 467
Temperature: 1.300000
Total energy: -1039.159011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.159011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.734351 (E_RNA)
where:
Base-Base interactions energy: -738.329
where: short stacking energy: -278.555
Base-Backbone interact. energy: -1.397
local terms energy: -308.008904
where:
bonds (distance) C4'-P energy: -49.921
bonds (distance) P-C4' energy: -77.018
flat angles C4'-P-C4' energy: -59.855
flat angles P-C4'-P energy: -46.209
tors. eta vs tors. theta energy: -75.007
Dist. restrs. and SS energy: 8.575 (S_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: 467
Temperature: 1.350000
Total energy: -926.268367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.855685 (E_RNA)
where:
Base-Base interactions energy: -674.942
where: short stacking energy: -252.962
Base-Backbone interact. energy: -0.383
local terms energy: -266.530174
where:
bonds (distance) C4'-P energy: -47.282
bonds (distance) P-C4' energy: -46.751
flat angles C4'-P-C4' energy: -67.849
flat angles P-C4'-P energy: -33.516
tors. eta vs tors. theta energy: -71.133
Dist. restrs. and SS energy: 15.587 (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: 4
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1381.934568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.934568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.040465 (E_RNA)
where:
Base-Base interactions energy: -980.690
where: short stacking energy: -394.113
Base-Backbone interact. energy: 0.207
local terms energy: -404.557274
where:
bonds (distance) C4'-P energy: -66.902
bonds (distance) P-C4' energy: -78.224
flat angles C4'-P-C4' energy: -88.232
flat angles P-C4'-P energy: -56.605
tors. eta vs tors. theta energy: -114.594
Dist. restrs. and SS energy: 3.106 (S_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: 468
Temperature: 0.950000
Total energy: -1366.683894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.683894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.782197 (E_RNA)
where:
Base-Base interactions energy: -972.012
where: short stacking energy: -404.528
Base-Backbone interact. energy: -3.177
local terms energy: -395.593355
where:
bonds (distance) C4'-P energy: -69.695
bonds (distance) P-C4' energy: -70.966
flat angles C4'-P-C4' energy: -84.235
flat angles P-C4'-P energy: -57.282
tors. eta vs tors. theta energy: -113.415
Dist. restrs. and SS energy: 4.098 (S_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: 468
Temperature: 1.000000
Total energy: -1354.048175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.048175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.648019 (E_RNA)
where:
Base-Base interactions energy: -965.783
where: short stacking energy: -386.686
Base-Backbone interact. energy: -0.063
local terms energy: -389.801707
where:
bonds (distance) C4'-P energy: -69.919
bonds (distance) P-C4' energy: -70.565
flat angles C4'-P-C4' energy: -80.299
flat angles P-C4'-P energy: -52.921
tors. eta vs tors. theta energy: -116.097
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: 7
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1281.089222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.089222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.975021 (E_RNA)
where:
Base-Base interactions energy: -913.107
where: short stacking energy: -369.387
Base-Backbone interact. energy: 0.333
local terms energy: -372.201042
where:
bonds (distance) C4'-P energy: -64.711
bonds (distance) P-C4' energy: -58.767
flat angles C4'-P-C4' energy: -85.446
flat angles P-C4'-P energy: -57.748
tors. eta vs tors. theta energy: -105.529
Dist. restrs. and SS energy: 3.886 (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: 2
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1259.235508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.235508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.152503 (E_RNA)
where:
Base-Base interactions energy: -909.222
where: short stacking energy: -373.466
Base-Backbone interact. energy: -2.835
local terms energy: -349.095962
where:
bonds (distance) C4'-P energy: -63.599
bonds (distance) P-C4' energy: -62.104
flat angles C4'-P-C4' energy: -67.463
flat angles P-C4'-P energy: -43.334
tors. eta vs tors. theta energy: -112.596
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: 6, replica: 6
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -1166.733021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.733021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.174789 (E_RNA)
where:
Base-Base interactions energy: -835.310
where: short stacking energy: -329.319
Base-Backbone interact. energy: 1.254
local terms energy: -335.119182
where:
bonds (distance) C4'-P energy: -61.771
bonds (distance) P-C4' energy: -67.075
flat angles C4'-P-C4' energy: -78.762
flat angles P-C4'-P energy: -41.058
tors. eta vs tors. theta energy: -86.452
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: 7, replica: 1
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -1156.825689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.825689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.629854 (E_RNA)
where:
Base-Base interactions energy: -846.953
where: short stacking energy: -330.522
Base-Backbone interact. energy: -0.220
local terms energy: -314.456786
where:
bonds (distance) C4'-P energy: -46.995
bonds (distance) P-C4' energy: -63.287
flat angles C4'-P-C4' energy: -74.122
flat angles P-C4'-P energy: -44.127
tors. eta vs tors. theta energy: -85.926
Dist. restrs. and SS energy: 4.804 (S_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: 468
Temperature: 1.250000
Total energy: -1158.468206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.468206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.127219 (E_RNA)
where:
Base-Base interactions energy: -836.757
where: short stacking energy: -319.381
Base-Backbone interact. energy: 0.523
local terms energy: -323.893344
where:
bonds (distance) C4'-P energy: -59.239
bonds (distance) P-C4' energy: -63.640
flat angles C4'-P-C4' energy: -69.659
flat angles P-C4'-P energy: -48.506
tors. eta vs tors. theta energy: -82.850
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: 9, replica: 3
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -1063.897788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.897788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.722814 (E_RNA)
where:
Base-Base interactions energy: -766.694
where: short stacking energy: -290.786
Base-Backbone interact. energy: -2.094
local terms energy: -305.934751
where:
bonds (distance) C4'-P energy: -66.346
bonds (distance) P-C4' energy: -52.962
flat angles C4'-P-C4' energy: -65.768
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -76.517
Dist. restrs. and SS energy: 10.825 (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: 9
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -906.981818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.981818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.676517 (E_RNA)
where:
Base-Base interactions energy: -643.186
where: short stacking energy: -253.234
Base-Backbone interact. energy: 3.546
local terms energy: -287.036508
where:
bonds (distance) C4'-P energy: -62.234
bonds (distance) P-C4' energy: -51.802
flat angles C4'-P-C4' energy: -66.952
flat angles P-C4'-P energy: -38.793
tors. eta vs tors. theta energy: -67.256
Dist. restrs. and SS energy: 19.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1370.506114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.506114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.331737 (E_RNA)
where:
Base-Base interactions energy: -998.315
where: short stacking energy: -381.489
Base-Backbone interact. energy: -0.759
local terms energy: -373.258026
where:
bonds (distance) C4'-P energy: -65.709
bonds (distance) P-C4' energy: -64.043
flat angles C4'-P-C4' energy: -85.344
flat angles P-C4'-P energy: -52.749
tors. eta vs tors. theta energy: -105.412
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: 8
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1381.904060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.904060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.895253 (E_RNA)
where:
Base-Base interactions energy: -975.897
where: short stacking energy: -391.287
Base-Backbone interact. energy: -1.148
local terms energy: -406.850349
where:
bonds (distance) C4'-P energy: -78.949
bonds (distance) P-C4' energy: -71.899
flat angles C4'-P-C4' energy: -77.851
flat angles P-C4'-P energy: -56.079
tors. eta vs tors. theta energy: -122.072
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: 3, replica: 5
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1343.450428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.450428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.630621 (E_RNA)
where:
Base-Base interactions energy: -959.137
where: short stacking energy: -382.368
Base-Backbone interact. energy: -1.759
local terms energy: -384.734964
where:
bonds (distance) C4'-P energy: -72.260
bonds (distance) P-C4' energy: -65.440
flat angles C4'-P-C4' energy: -79.119
flat angles P-C4'-P energy: -52.641
tors. eta vs tors. theta energy: -115.275
Dist. restrs. and SS energy: 2.180 (S_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: 469
Temperature: 1.050000
Total energy: -1296.952003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.952003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.690461 (E_RNA)
where:
Base-Base interactions energy: -913.859
where: short stacking energy: -377.080
Base-Backbone interact. energy: -0.371
local terms energy: -384.460347
where:
bonds (distance) C4'-P energy: -76.338
bonds (distance) P-C4' energy: -67.981
flat angles C4'-P-C4' energy: -78.409
flat angles P-C4'-P energy: -51.218
tors. eta vs tors. theta energy: -110.515
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: 5, replica: 7
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1247.696018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.696018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.662164 (E_RNA)
where:
Base-Base interactions energy: -902.601
where: short stacking energy: -341.198
Base-Backbone interact. energy: -0.184
local terms energy: -347.877348
where:
bonds (distance) C4'-P energy: -56.032
bonds (distance) P-C4' energy: -66.884
flat angles C4'-P-C4' energy: -74.742
flat angles P-C4'-P energy: -48.879
tors. eta vs tors. theta energy: -101.340
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: 1
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1172.089173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.089173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.348708 (E_RNA)
where:
Base-Base interactions energy: -862.949
where: short stacking energy: -331.530
Base-Backbone interact. energy: -1.165
local terms energy: -313.234827
where:
bonds (distance) C4'-P energy: -67.352
bonds (distance) P-C4' energy: -64.845
flat angles C4'-P-C4' energy: -71.959
flat angles P-C4'-P energy: -27.309
tors. eta vs tors. theta energy: -81.771
Dist. restrs. and SS energy: 5.260 (S_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: 469
Temperature: 1.200000
Total energy: -1153.680762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.680762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.419524 (E_RNA)
where:
Base-Base interactions energy: -846.357
where: short stacking energy: -335.082
Base-Backbone interact. energy: -0.173
local terms energy: -314.888873
where:
bonds (distance) C4'-P energy: -67.105
bonds (distance) P-C4' energy: -65.720
flat angles C4'-P-C4' energy: -62.102
flat angles P-C4'-P energy: -38.070
tors. eta vs tors. theta energy: -81.892
Dist. restrs. and SS energy: 7.739 (S_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: 469
Temperature: 1.250000
Total energy: -1164.537691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.537691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.338505 (E_RNA)
where:
Base-Base interactions energy: -848.916
where: short stacking energy: -324.239
Base-Backbone interact. energy: 1.940
local terms energy: -321.362183
where:
bonds (distance) C4'-P energy: -54.645
bonds (distance) P-C4' energy: -63.031
flat angles C4'-P-C4' energy: -67.146
flat angles P-C4'-P energy: -45.580
tors. eta vs tors. theta energy: -90.959
Dist. restrs. and SS energy: 3.801 (S_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: 469
Temperature: 1.300000
Total energy: -1092.759998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.759998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.968375 (E_RNA)
where:
Base-Base interactions energy: -780.708
where: short stacking energy: -313.501
Base-Backbone interact. energy: -2.016
local terms energy: -319.244305
where:
bonds (distance) C4'-P energy: -64.624
bonds (distance) P-C4' energy: -52.134
flat angles C4'-P-C4' energy: -74.491
flat angles P-C4'-P energy: -40.072
tors. eta vs tors. theta energy: -87.924
Dist. restrs. and SS energy: 9.208 (S_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: 469
Temperature: 1.350000
Total energy: -929.339119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.339119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.738467 (E_RNA)
where:
Base-Base interactions energy: -675.295
where: short stacking energy: -254.621
Base-Backbone interact. energy: -2.238
local terms energy: -275.205615
where:
bonds (distance) C4'-P energy: -52.600
bonds (distance) P-C4' energy: -63.390
flat angles C4'-P-C4' energy: -61.968
flat angles P-C4'-P energy: -37.590
tors. eta vs tors. theta energy: -59.657
Dist. restrs. and SS energy: 23.399 (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: 8
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1388.966935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.966935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.616280 (E_RNA)
where:
Base-Base interactions energy: -994.835
where: short stacking energy: -406.722
Base-Backbone interact. energy: -0.166
local terms energy: -396.614855
where:
bonds (distance) C4'-P energy: -66.494
bonds (distance) P-C4' energy: -75.000
flat angles C4'-P-C4' energy: -87.332
flat angles P-C4'-P energy: -57.995
tors. eta vs tors. theta energy: -109.794
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: 2, replica: 4
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1355.243594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.243594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.148919 (E_RNA)
where:
Base-Base interactions energy: -976.603
where: short stacking energy: -388.063
Base-Backbone interact. energy: -0.751
local terms energy: -379.794709
where:
bonds (distance) C4'-P energy: -64.915
bonds (distance) P-C4' energy: -70.479
flat angles C4'-P-C4' energy: -83.131
flat angles P-C4'-P energy: -53.289
tors. eta vs tors. theta energy: -107.981
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: 5
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1339.538496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.538496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.231009 (E_RNA)
where:
Base-Base interactions energy: -958.933
where: short stacking energy: -381.472
Base-Backbone interact. energy: -1.244
local terms energy: -382.053486
where:
bonds (distance) C4'-P energy: -68.970
bonds (distance) P-C4' energy: -75.843
flat angles C4'-P-C4' energy: -73.200
flat angles P-C4'-P energy: -56.791
tors. eta vs tors. theta energy: -107.249
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: 2
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1267.796819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.796819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.711228 (E_RNA)
where:
Base-Base interactions energy: -905.146
where: short stacking energy: -368.644
Base-Backbone interact. energy: -1.119
local terms energy: -363.446007
where:
bonds (distance) C4'-P energy: -74.019
bonds (distance) P-C4' energy: -62.779
flat angles C4'-P-C4' energy: -76.107
flat angles P-C4'-P energy: -49.211
tors. eta vs tors. theta energy: -101.330
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: 7
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1234.889243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.889243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.657583 (E_RNA)
where:
Base-Base interactions energy: -883.321
where: short stacking energy: -344.339
Base-Backbone interact. energy: -1.421
local terms energy: -351.915260
where:
bonds (distance) C4'-P energy: -67.148
bonds (distance) P-C4' energy: -56.446
flat angles C4'-P-C4' energy: -73.371
flat angles P-C4'-P energy: -55.400
tors. eta vs tors. theta energy: -99.550
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: 1
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1195.691543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.691543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.028470 (E_RNA)
where:
Base-Base interactions energy: -870.727
where: short stacking energy: -349.007
Base-Backbone interact. energy: 0.219
local terms energy: -329.520747
where:
bonds (distance) C4'-P energy: -48.055
bonds (distance) P-C4' energy: -68.604
flat angles C4'-P-C4' energy: -77.048
flat angles P-C4'-P energy: -44.933
tors. eta vs tors. theta energy: -90.881
Dist. restrs. and SS energy: 4.337 (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: 6
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -1170.093861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.093861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.965764 (E_RNA)
where:
Base-Base interactions energy: -863.048
where: short stacking energy: -319.401
Base-Backbone interact. energy: 2.538
local terms energy: -315.456083
where:
bonds (distance) C4'-P energy: -64.368
bonds (distance) P-C4' energy: -54.417
flat angles C4'-P-C4' energy: -70.300
flat angles P-C4'-P energy: -40.642
tors. eta vs tors. theta energy: -85.730
Dist. restrs. and SS energy: 5.872 (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: 10
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -1143.855764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.855764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.824147 (E_RNA)
where:
Base-Base interactions energy: -801.668
where: short stacking energy: -330.891
Base-Backbone interact. energy: -1.585
local terms energy: -345.570962
where:
bonds (distance) C4'-P energy: -65.812
bonds (distance) P-C4' energy: -67.676
flat angles C4'-P-C4' energy: -69.410
flat angles P-C4'-P energy: -47.523
tors. eta vs tors. theta energy: -95.149
Dist. restrs. and SS energy: 4.968 (S_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: 470
Temperature: 1.300000
Total energy: -1062.480829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.480829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.356680 (E_RNA)
where:
Base-Base interactions energy: -787.066
where: short stacking energy: -307.387
Base-Backbone interact. energy: -2.811
local terms energy: -277.479868
where:
bonds (distance) C4'-P energy: -54.565
bonds (distance) P-C4' energy: -51.317
flat angles C4'-P-C4' energy: -64.292
flat angles P-C4'-P energy: -36.022
tors. eta vs tors. theta energy: -71.284
Dist. restrs. and SS energy: 4.876 (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: 9
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -904.490479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.490479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.135830 (E_RNA)
where:
Base-Base interactions energy: -665.133
where: short stacking energy: -255.787
Base-Backbone interact. energy: 3.623
local terms energy: -265.625463
where:
bonds (distance) C4'-P energy: -37.185
bonds (distance) P-C4' energy: -69.098
flat angles C4'-P-C4' energy: -48.583
flat angles P-C4'-P energy: -40.145
tors. eta vs tors. theta energy: -70.615
Dist. restrs. and SS energy: 22.645 (S_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: 471
Temperature: 0.900000
Total energy: -1396.011249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.011249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.321547 (E_RNA)
where:
Base-Base interactions energy: -982.056
where: short stacking energy: -418.087
Base-Backbone interact. energy: -0.712
local terms energy: -415.553826
where:
bonds (distance) C4'-P energy: -72.422
bonds (distance) P-C4' energy: -70.312
flat angles C4'-P-C4' energy: -92.532
flat angles P-C4'-P energy: -58.999
tors. eta vs tors. theta energy: -121.288
Dist. restrs. and SS energy: 2.310 (S_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: 471
Temperature: 0.950000
Total energy: -1347.613728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.613728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.218951 (E_RNA)
where:
Base-Base interactions energy: -955.064
where: short stacking energy: -401.158
Base-Backbone interact. energy: -2.139
local terms energy: -394.016305
where:
bonds (distance) C4'-P energy: -60.009
bonds (distance) P-C4' energy: -82.020
flat angles C4'-P-C4' energy: -83.529
flat angles P-C4'-P energy: -54.977
tors. eta vs tors. theta energy: -113.481
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: 3, replica: 4
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1331.226934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.226934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.700875 (E_RNA)
where:
Base-Base interactions energy: -950.114
where: short stacking energy: -371.418
Base-Backbone interact. energy: -0.091
local terms energy: -382.496329
where:
bonds (distance) C4'-P energy: -68.149
bonds (distance) P-C4' energy: -70.759
flat angles C4'-P-C4' energy: -81.277
flat angles P-C4'-P energy: -57.782
tors. eta vs tors. theta energy: -104.530
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: 4, replica: 2
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1279.954405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.954405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.238141 (E_RNA)
where:
Base-Base interactions energy: -926.725
where: short stacking energy: -375.192
Base-Backbone interact. energy: -1.550
local terms energy: -354.963184
where:
bonds (distance) C4'-P energy: -64.406
bonds (distance) P-C4' energy: -61.414
flat angles C4'-P-C4' energy: -80.916
flat angles P-C4'-P energy: -38.731
tors. eta vs tors. theta energy: -109.497
Dist. restrs. and SS energy: 3.284 (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: 7
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1235.254191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.254191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.507768 (E_RNA)
where:
Base-Base interactions energy: -880.630
where: short stacking energy: -348.482
Base-Backbone interact. energy: -0.302
local terms energy: -356.576436
where:
bonds (distance) C4'-P energy: -71.011
bonds (distance) P-C4' energy: -62.086
flat angles C4'-P-C4' energy: -72.342
flat angles P-C4'-P energy: -51.435
tors. eta vs tors. theta energy: -99.702
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: 6
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -1181.931670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.931670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.129638 (E_RNA)
where:
Base-Base interactions energy: -864.499
where: short stacking energy: -344.955
Base-Backbone interact. energy: 0.252
local terms energy: -324.882434
where:
bonds (distance) C4'-P energy: -59.271
bonds (distance) P-C4' energy: -65.436
flat angles C4'-P-C4' energy: -70.673
flat angles P-C4'-P energy: -35.886
tors. eta vs tors. theta energy: -93.616
Dist. restrs. and SS energy: 7.198 (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: 1
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -1156.120336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.120336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.413877 (E_RNA)
where:
Base-Base interactions energy: -852.548
where: short stacking energy: -323.928
Base-Backbone interact. energy: -2.832
local terms energy: -304.034182
where:
bonds (distance) C4'-P energy: -48.902
bonds (distance) P-C4' energy: -55.450
flat angles C4'-P-C4' energy: -62.365
flat angles P-C4'-P energy: -42.228
tors. eta vs tors. theta energy: -95.089
Dist. restrs. and SS energy: 3.294 (S_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: 471
Temperature: 1.250000
Total energy: -1168.223792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.223792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.085934 (E_RNA)
where:
Base-Base interactions energy: -840.803
where: short stacking energy: -339.348
Base-Backbone interact. energy: 1.409
local terms energy: -338.692165
where:
bonds (distance) C4'-P energy: -59.179
bonds (distance) P-C4' energy: -60.448
flat angles C4'-P-C4' energy: -74.289
flat angles P-C4'-P energy: -49.401
tors. eta vs tors. theta energy: -95.375
Dist. restrs. and SS energy: 9.862 (S_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: 471
Temperature: 1.300000
Total energy: -1072.226215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.226215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.357411 (E_RNA)
where:
Base-Base interactions energy: -783.518
where: short stacking energy: -299.665
Base-Backbone interact. energy: -1.331
local terms energy: -298.508545
where:
bonds (distance) C4'-P energy: -56.781
bonds (distance) P-C4' energy: -58.715
flat angles C4'-P-C4' energy: -71.986
flat angles P-C4'-P energy: -34.941
tors. eta vs tors. theta energy: -76.086
Dist. restrs. and SS energy: 11.131 (S_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: 471
Temperature: 1.350000
Total energy: -901.011957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.011957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.456392 (E_RNA)
where:
Base-Base interactions energy: -653.981
where: short stacking energy: -235.650
Base-Backbone interact. energy: -0.783
local terms energy: -264.691940
where:
bonds (distance) C4'-P energy: -52.200
bonds (distance) P-C4' energy: -53.572
flat angles C4'-P-C4' energy: -71.766
flat angles P-C4'-P energy: -27.393
tors. eta vs tors. theta energy: -59.760
Dist. restrs. and SS energy: 18.444 (S_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: 472
Temperature: 0.900000
Total energy: -1369.727300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.727300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.266978 (E_RNA)
where:
Base-Base interactions energy: -976.717
where: short stacking energy: -406.346
Base-Backbone interact. energy: 1.644
local terms energy: -398.193987
where:
bonds (distance) C4'-P energy: -78.499
bonds (distance) P-C4' energy: -65.823
flat angles C4'-P-C4' energy: -85.527
flat angles P-C4'-P energy: -53.799
tors. eta vs tors. theta energy: -114.546
Dist. restrs. and SS energy: 3.540 (S_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: 472
Temperature: 0.950000
Total energy: -1378.941613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.941613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.262058 (E_RNA)
where:
Base-Base interactions energy: -986.382
where: short stacking energy: -407.993
Base-Backbone interact. energy: 0.737
local terms energy: -394.616969
where:
bonds (distance) C4'-P energy: -72.126
bonds (distance) P-C4' energy: -66.701
flat angles C4'-P-C4' energy: -77.511
flat angles P-C4'-P energy: -54.748
tors. eta vs tors. theta energy: -123.530
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: 3, replica: 4
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1336.340579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.340579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.261353 (E_RNA)
where:
Base-Base interactions energy: -954.776
where: short stacking energy: -366.613
Base-Backbone interact. energy: -1.562
local terms energy: -381.923102
where:
bonds (distance) C4'-P energy: -65.077
bonds (distance) P-C4' energy: -71.483
flat angles C4'-P-C4' energy: -90.384
flat angles P-C4'-P energy: -50.954
tors. eta vs tors. theta energy: -104.025
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: 2
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1289.027174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.027174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.723741 (E_RNA)
where:
Base-Base interactions energy: -928.796
where: short stacking energy: -377.100
Base-Backbone interact. energy: -2.399
local terms energy: -360.528383
where:
bonds (distance) C4'-P energy: -62.992
bonds (distance) P-C4' energy: -67.834
flat angles C4'-P-C4' energy: -79.256
flat angles P-C4'-P energy: -42.813
tors. eta vs tors. theta energy: -107.634
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: 5, replica: 7
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1224.061862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.061862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.338491 (E_RNA)
where:
Base-Base interactions energy: -902.701
where: short stacking energy: -353.143
Base-Backbone interact. energy: -0.005
local terms energy: -322.632424
where:
bonds (distance) C4'-P energy: -62.220
bonds (distance) P-C4' energy: -39.482
flat angles C4'-P-C4' energy: -73.057
flat angles P-C4'-P energy: -47.751
tors. eta vs tors. theta energy: -100.122
Dist. restrs. and SS energy: 1.277 (S_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: 472
Temperature: 1.150000
Total energy: -1167.437187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.437187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.256297 (E_RNA)
where:
Base-Base interactions energy: -856.661
where: short stacking energy: -320.443
Base-Backbone interact. energy: -1.622
local terms energy: -311.972684
where:
bonds (distance) C4'-P energy: -72.899
bonds (distance) P-C4' energy: -61.156
flat angles C4'-P-C4' energy: -66.943
flat angles P-C4'-P energy: -38.285
tors. eta vs tors. theta energy: -72.689
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: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -1123.320599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.320599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.871249 (E_RNA)
where:
Base-Base interactions energy: -829.052
where: short stacking energy: -328.412
Base-Backbone interact. energy: -1.617
local terms energy: -303.202263
where:
bonds (distance) C4'-P energy: -56.941
bonds (distance) P-C4' energy: -48.995
flat angles C4'-P-C4' energy: -71.491
flat angles P-C4'-P energy: -39.088
tors. eta vs tors. theta energy: -86.687
Dist. restrs. and SS energy: 10.551 (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: 10
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -1161.091858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.091858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.829688 (E_RNA)
where:
Base-Base interactions energy: -829.727
where: short stacking energy: -346.116
Base-Backbone interact. energy: -0.964
local terms energy: -334.139272
where:
bonds (distance) C4'-P energy: -64.212
bonds (distance) P-C4' energy: -55.975
flat angles C4'-P-C4' energy: -68.900
flat angles P-C4'-P energy: -53.224
tors. eta vs tors. theta energy: -91.828
Dist. restrs. and SS energy: 3.738 (S_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: 472
Temperature: 1.300000
Total energy: -1067.602924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.602924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.110549 (E_RNA)
where:
Base-Base interactions energy: -785.552
where: short stacking energy: -305.248
Base-Backbone interact. energy: -2.643
local terms energy: -285.915871
where:
bonds (distance) C4'-P energy: -45.822
bonds (distance) P-C4' energy: -57.615
flat angles C4'-P-C4' energy: -76.039
flat angles P-C4'-P energy: -26.877
tors. eta vs tors. theta energy: -79.564
Dist. restrs. and SS energy: 6.508 (S_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: 472
Temperature: 1.350000
Total energy: -941.286595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.286595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.815608 (E_RNA)
where:
Base-Base interactions energy: -664.289
where: short stacking energy: -255.141
Base-Backbone interact. energy: 7.645
local terms energy: -298.171237
where:
bonds (distance) C4'-P energy: -66.158
bonds (distance) P-C4' energy: -58.123
flat angles C4'-P-C4' energy: -62.540
flat angles P-C4'-P energy: -38.436
tors. eta vs tors. theta energy: -72.914
Dist. restrs. and SS energy: 13.529 (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: 473
Temperature: 0.900000
Total energy: -1376.327511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.327511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.613599 (E_RNA)
where:
Base-Base interactions energy: -983.037
where: short stacking energy: -402.311
Base-Backbone interact. energy: -1.117
local terms energy: -394.459461
where:
bonds (distance) C4'-P energy: -68.882
bonds (distance) P-C4' energy: -75.466
flat angles C4'-P-C4' energy: -86.939
flat angles P-C4'-P energy: -55.643
tors. eta vs tors. theta energy: -107.530
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: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1339.938378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.938378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.780445 (E_RNA)
where:
Base-Base interactions energy: -972.761
where: short stacking energy: -368.548
Base-Backbone interact. energy: 0.213
local terms energy: -370.232457
where:
bonds (distance) C4'-P energy: -66.725
bonds (distance) P-C4' energy: -75.011
flat angles C4'-P-C4' energy: -77.134
flat angles P-C4'-P energy: -47.799
tors. eta vs tors. theta energy: -103.563
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: 3, replica: 8
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1353.025351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.025351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.773236 (E_RNA)
where:
Base-Base interactions energy: -975.867
where: short stacking energy: -400.367
Base-Backbone interact. energy: -0.607
local terms energy: -378.299684
where:
bonds (distance) C4'-P energy: -57.318
bonds (distance) P-C4' energy: -75.659
flat angles C4'-P-C4' energy: -77.349
flat angles P-C4'-P energy: -52.501
tors. eta vs tors. theta energy: -115.472
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: 4, replica: 2
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1286.466532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.466532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.937760 (E_RNA)
where:
Base-Base interactions energy: -929.044
where: short stacking energy: -352.883
Base-Backbone interact. energy: -1.308
local terms energy: -357.585781
where:
bonds (distance) C4'-P energy: -70.442
bonds (distance) P-C4' energy: -66.153
flat angles C4'-P-C4' energy: -71.967
flat angles P-C4'-P energy: -47.540
tors. eta vs tors. theta energy: -101.484
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: 5, replica: 7
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1237.597360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.597360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.066295 (E_RNA)
where:
Base-Base interactions energy: -905.147
where: short stacking energy: -356.892
Base-Backbone interact. energy: 0.911
local terms energy: -335.829903
where:
bonds (distance) C4'-P energy: -57.229
bonds (distance) P-C4' energy: -65.645
flat angles C4'-P-C4' energy: -77.583
flat angles P-C4'-P energy: -43.954
tors. eta vs tors. theta energy: -91.418
Dist. restrs. and SS energy: 2.469 (S_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: 473
Temperature: 1.150000
Total energy: -1174.921091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.921091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.425445 (E_RNA)
where:
Base-Base interactions energy: -871.020
where: short stacking energy: -325.390
Base-Backbone interact. energy: -1.409
local terms energy: -307.996464
where:
bonds (distance) C4'-P energy: -59.427
bonds (distance) P-C4' energy: -68.151
flat angles C4'-P-C4' energy: -68.749
flat angles P-C4'-P energy: -41.805
tors. eta vs tors. theta energy: -69.865
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: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -1128.951074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.951074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.752245 (E_RNA)
where:
Base-Base interactions energy: -811.150
where: short stacking energy: -315.213
Base-Backbone interact. energy: -0.078
local terms energy: -323.524452
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -60.957
flat angles C4'-P-C4' energy: -65.136
flat angles P-C4'-P energy: -48.467
tors. eta vs tors. theta energy: -89.316
Dist. restrs. and SS energy: 5.801 (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: 10
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -1133.444482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.444482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.229515 (E_RNA)
where:
Base-Base interactions energy: -817.117
where: short stacking energy: -325.896
Base-Backbone interact. energy: 0.190
local terms energy: -325.302406
where:
bonds (distance) C4'-P energy: -53.695
bonds (distance) P-C4' energy: -66.636
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -48.219
tors. eta vs tors. theta energy: -89.957
Dist. restrs. and SS energy: 8.785 (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: 3
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -1103.515399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.515399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.541807 (E_RNA)
where:
Base-Base interactions energy: -822.744
where: short stacking energy: -315.075
Base-Backbone interact. energy: -1.007
local terms energy: -283.790693
where:
bonds (distance) C4'-P energy: -44.254
bonds (distance) P-C4' energy: -40.967
flat angles C4'-P-C4' energy: -71.705
flat angles P-C4'-P energy: -45.044
tors. eta vs tors. theta energy: -81.822
Dist. restrs. and SS energy: 4.026 (S_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: 473
Temperature: 1.350000
Total energy: -926.614153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.614153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.118001 (E_RNA)
where:
Base-Base interactions energy: -679.294
where: short stacking energy: -258.262
Base-Backbone interact. energy: -0.513
local terms energy: -266.311734
where:
bonds (distance) C4'-P energy: -39.504
bonds (distance) P-C4' energy: -57.218
flat angles C4'-P-C4' energy: -65.676
flat angles P-C4'-P energy: -39.952
tors. eta vs tors. theta energy: -63.962
Dist. restrs. and SS energy: 19.504 (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: 4
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1386.101373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.101373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.160260 (E_RNA)
where:
Base-Base interactions energy: -990.780
where: short stacking energy: -391.729
Base-Backbone interact. energy: -1.415
local terms energy: -395.965317
where:
bonds (distance) C4'-P energy: -63.415
bonds (distance) P-C4' energy: -77.553
flat angles C4'-P-C4' energy: -90.613
flat angles P-C4'-P energy: -59.179
tors. eta vs tors. theta energy: -105.205
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: 2, replica: 5
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1349.973205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.973205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.438638 (E_RNA)
where:
Base-Base interactions energy: -962.321
where: short stacking energy: -393.994
Base-Backbone interact. energy: -1.216
local terms energy: -388.901890
where:
bonds (distance) C4'-P energy: -76.278
bonds (distance) P-C4' energy: -78.310
flat angles C4'-P-C4' energy: -74.100
flat angles P-C4'-P energy: -50.348
tors. eta vs tors. theta energy: -109.866
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: 3, replica: 2
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1308.934818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.934818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.340608 (E_RNA)
where:
Base-Base interactions energy: -924.164
where: short stacking energy: -358.321
Base-Backbone interact. energy: -1.027
local terms energy: -385.149112
where:
bonds (distance) C4'-P energy: -73.714
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -78.470
flat angles P-C4'-P energy: -64.493
tors. eta vs tors. theta energy: -100.154
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: 4, replica: 8
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1323.226504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.226504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.542684 (E_RNA)
where:
Base-Base interactions energy: -948.842
where: short stacking energy: -393.155
Base-Backbone interact. energy: -0.482
local terms energy: -377.218911
where:
bonds (distance) C4'-P energy: -62.525
bonds (distance) P-C4' energy: -65.656
flat angles C4'-P-C4' energy: -80.617
flat angles P-C4'-P energy: -54.169
tors. eta vs tors. theta energy: -114.252
Dist. restrs. and SS energy: 3.316 (S_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: 474
Temperature: 1.100000
Total energy: -1233.956292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.956292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.650096 (E_RNA)
where:
Base-Base interactions energy: -899.593
where: short stacking energy: -361.988
Base-Backbone interact. energy: -0.674
local terms energy: -335.382399
where:
bonds (distance) C4'-P energy: -69.036
bonds (distance) P-C4' energy: -59.481
flat angles C4'-P-C4' energy: -67.343
flat angles P-C4'-P energy: -44.591
tors. eta vs tors. theta energy: -94.932
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: 6, replica: 6
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -1160.733363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.733363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.602431 (E_RNA)
where:
Base-Base interactions energy: -862.032
where: short stacking energy: -316.870
Base-Backbone interact. energy: 2.397
local terms energy: -306.967390
where:
bonds (distance) C4'-P energy: -65.387
bonds (distance) P-C4' energy: -66.510
flat angles C4'-P-C4' energy: -73.501
flat angles P-C4'-P energy: -31.880
tors. eta vs tors. theta energy: -69.689
Dist. restrs. and SS energy: 5.869 (S_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: 474
Temperature: 1.200000
Total energy: -1171.946405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.946405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.308973 (E_RNA)
where:
Base-Base interactions energy: -836.171
where: short stacking energy: -329.247
Base-Backbone interact. energy: -0.014
local terms energy: -341.124049
where:
bonds (distance) C4'-P energy: -61.969
bonds (distance) P-C4' energy: -57.295
flat angles C4'-P-C4' energy: -71.078
flat angles P-C4'-P energy: -53.435
tors. eta vs tors. theta energy: -97.347
Dist. restrs. and SS energy: 5.363 (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: 1
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -1117.120264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.120264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.795253 (E_RNA)
where:
Base-Base interactions energy: -808.113
where: short stacking energy: -322.961
Base-Backbone interact. energy: -1.559
local terms energy: -315.123775
where:
bonds (distance) C4'-P energy: -46.965
bonds (distance) P-C4' energy: -62.238
flat angles C4'-P-C4' energy: -74.533
flat angles P-C4'-P energy: -39.864
tors. eta vs tors. theta energy: -91.524
Dist. restrs. and SS energy: 7.675 (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: 3
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -1097.936799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.936799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.269724 (E_RNA)
where:
Base-Base interactions energy: -798.899
where: short stacking energy: -321.378
Base-Backbone interact. energy: 0.239
local terms energy: -305.609498
where:
bonds (distance) C4'-P energy: -49.419
bonds (distance) P-C4' energy: -54.365
flat angles C4'-P-C4' energy: -77.272
flat angles P-C4'-P energy: -48.677
tors. eta vs tors. theta energy: -75.877
Dist. restrs. and SS energy: 6.333 (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: 9
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -931.606758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.606758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.340318 (E_RNA)
where:
Base-Base interactions energy: -673.456
where: short stacking energy: -260.834
Base-Backbone interact. energy: 1.868
local terms energy: -276.752341
where:
bonds (distance) C4'-P energy: -50.220
bonds (distance) P-C4' energy: -58.602
flat angles C4'-P-C4' energy: -68.934
flat angles P-C4'-P energy: -42.838
tors. eta vs tors. theta energy: -56.159
Dist. restrs. and SS energy: 16.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1387.996535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.996535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.194563 (E_RNA)
where:
Base-Base interactions energy: -997.297
where: short stacking energy: -400.348
Base-Backbone interact. energy: -1.305
local terms energy: -393.592348
where:
bonds (distance) C4'-P energy: -77.861
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -86.582
flat angles P-C4'-P energy: -52.030
tors. eta vs tors. theta energy: -112.512
Dist. restrs. and SS energy: 4.198 (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: 475
Temperature: 0.950000
Total energy: -1354.367120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.367120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.347538 (E_RNA)
where:
Base-Base interactions energy: -980.721
where: short stacking energy: -401.386
Base-Backbone interact. energy: -0.817
local terms energy: -374.809810
where:
bonds (distance) C4'-P energy: -64.897
bonds (distance) P-C4' energy: -64.291
flat angles C4'-P-C4' energy: -80.414
flat angles P-C4'-P energy: -56.099
tors. eta vs tors. theta energy: -109.109
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: 3, replica: 2
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1300.158413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.158413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.821800 (E_RNA)
where:
Base-Base interactions energy: -939.640
where: short stacking energy: -366.439
Base-Backbone interact. energy: -2.134
local terms energy: -360.048043
where:
bonds (distance) C4'-P energy: -64.564
bonds (distance) P-C4' energy: -71.086
flat angles C4'-P-C4' energy: -72.650
flat angles P-C4'-P energy: -52.198
tors. eta vs tors. theta energy: -99.550
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: 8
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1323.427461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.427461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.181313 (E_RNA)
where:
Base-Base interactions energy: -929.216
where: short stacking energy: -381.306
Base-Backbone interact. energy: 0.624
local terms energy: -395.588909
where:
bonds (distance) C4'-P energy: -72.645
bonds (distance) P-C4' energy: -72.102
flat angles C4'-P-C4' energy: -77.011
flat angles P-C4'-P energy: -57.008
tors. eta vs tors. theta energy: -116.824
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: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1239.685077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.685077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.084582 (E_RNA)
where:
Base-Base interactions energy: -896.398
where: short stacking energy: -343.700
Base-Backbone interact. energy: 0.700
local terms energy: -345.386763
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -71.476
flat angles C4'-P-C4' energy: -68.108
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -94.886
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: 6, replica: 10
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -1202.887448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.887448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.049149 (E_RNA)
where:
Base-Base interactions energy: -876.240
where: short stacking energy: -352.155
Base-Backbone interact. energy: 1.823
local terms energy: -333.632177
where:
bonds (distance) C4'-P energy: -63.806
bonds (distance) P-C4' energy: -54.324
flat angles C4'-P-C4' energy: -72.817
flat angles P-C4'-P energy: -51.957
tors. eta vs tors. theta energy: -90.728
Dist. restrs. and SS energy: 5.162 (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: 6
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -1156.634957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.634957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.793797 (E_RNA)
where:
Base-Base interactions energy: -847.237
where: short stacking energy: -310.553
Base-Backbone interact. energy: 2.953
local terms energy: -317.509725
where:
bonds (distance) C4'-P energy: -71.636
bonds (distance) P-C4' energy: -70.498
flat angles C4'-P-C4' energy: -63.481
flat angles P-C4'-P energy: -35.100
tors. eta vs tors. theta energy: -76.794
Dist. restrs. and SS energy: 5.159 (S_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: 475
Temperature: 1.250000
Total energy: -1085.322069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.322069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.726662 (E_RNA)
where:
Base-Base interactions energy: -802.227
where: short stacking energy: -314.190
Base-Backbone interact. energy: 1.348
local terms energy: -288.847316
where:
bonds (distance) C4'-P energy: -52.448
bonds (distance) P-C4' energy: -53.356
flat angles C4'-P-C4' energy: -67.803
flat angles P-C4'-P energy: -32.703
tors. eta vs tors. theta energy: -82.538
Dist. restrs. and SS energy: 4.405 (S_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: 475
Temperature: 1.300000
Total energy: -1070.685601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.685601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.000348 (E_RNA)
where:
Base-Base interactions energy: -769.890
where: short stacking energy: -308.839
Base-Backbone interact. energy: 0.050
local terms energy: -307.160799
where:
bonds (distance) C4'-P energy: -49.985
bonds (distance) P-C4' energy: -61.512
flat angles C4'-P-C4' energy: -70.125
flat angles P-C4'-P energy: -40.931
tors. eta vs tors. theta energy: -84.608
Dist. restrs. and SS energy: 6.315 (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: 475
Temperature: 1.350000
Total energy: -894.032083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.032083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.461865 (E_RNA)
where:
Base-Base interactions energy: -651.551
where: short stacking energy: -273.706
Base-Backbone interact. energy: 0.158
local terms energy: -262.068469
where:
bonds (distance) C4'-P energy: -64.921
bonds (distance) P-C4' energy: -48.017
flat angles C4'-P-C4' energy: -54.165
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -73.819
Dist. restrs. and SS energy: 19.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1367.141572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.141572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.025342 (E_RNA)
where:
Base-Base interactions energy: -983.408
where: short stacking energy: -394.295
Base-Backbone interact. energy: -2.714
local terms energy: -386.903653
where:
bonds (distance) C4'-P energy: -74.192
bonds (distance) P-C4' energy: -74.660
flat angles C4'-P-C4' energy: -80.052
flat angles P-C4'-P energy: -49.989
tors. eta vs tors. theta energy: -108.010
Dist. restrs. and SS energy: 5.884 (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: 5
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1355.091993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.091993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.649978 (E_RNA)
where:
Base-Base interactions energy: -978.810
where: short stacking energy: -406.675
Base-Backbone interact. energy: 0.280
local terms energy: -379.120004
where:
bonds (distance) C4'-P energy: -63.507
bonds (distance) P-C4' energy: -63.768
flat angles C4'-P-C4' energy: -84.012
flat angles P-C4'-P energy: -57.177
tors. eta vs tors. theta energy: -110.655
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: 3, replica: 8
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1347.743882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.743882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.626184 (E_RNA)
where:
Base-Base interactions energy: -962.379
where: short stacking energy: -397.564
Base-Backbone interact. energy: 1.165
local terms energy: -389.413018
where:
bonds (distance) C4'-P energy: -78.425
bonds (distance) P-C4' energy: -61.722
flat angles C4'-P-C4' energy: -80.535
flat angles P-C4'-P energy: -50.701
tors. eta vs tors. theta energy: -118.031
Dist. restrs. and SS energy: 2.882 (S_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: 476
Temperature: 1.050000
Total energy: -1267.880885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.880885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.187095 (E_RNA)
where:
Base-Base interactions energy: -906.114
where: short stacking energy: -355.458
Base-Backbone interact. energy: -1.668
local terms energy: -361.405480
where:
bonds (distance) C4'-P energy: -60.551
bonds (distance) P-C4' energy: -68.131
flat angles C4'-P-C4' energy: -77.878
flat angles P-C4'-P energy: -51.014
tors. eta vs tors. theta energy: -103.832
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: 5, replica: 10
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1241.226801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.226801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.688928 (E_RNA)
where:
Base-Base interactions energy: -877.145
where: short stacking energy: -353.207
Base-Backbone interact. energy: 2.491
local terms energy: -372.034910
where:
bonds (distance) C4'-P energy: -63.396
bonds (distance) P-C4' energy: -73.065
flat angles C4'-P-C4' energy: -82.847
flat angles P-C4'-P energy: -51.659
tors. eta vs tors. theta energy: -101.068
Dist. restrs. and SS energy: 5.462 (S_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: 476
Temperature: 1.150000
Total energy: -1212.306916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.306916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.340879 (E_RNA)
where:
Base-Base interactions energy: -882.842
where: short stacking energy: -351.867
Base-Backbone interact. energy: 0.308
local terms energy: -331.806792
where:
bonds (distance) C4'-P energy: -52.869
bonds (distance) P-C4' energy: -65.569
flat angles C4'-P-C4' energy: -69.127
flat angles P-C4'-P energy: -49.417
tors. eta vs tors. theta energy: -94.826
Dist. restrs. and SS energy: 2.034 (S_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: 476
Temperature: 1.200000
Total energy: -1140.253126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.253126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.625228 (E_RNA)
where:
Base-Base interactions energy: -827.032
where: short stacking energy: -295.025
Base-Backbone interact. energy: -0.348
local terms energy: -322.245368
where:
bonds (distance) C4'-P energy: -60.198
bonds (distance) P-C4' energy: -64.221
flat angles C4'-P-C4' energy: -70.329
flat angles P-C4'-P energy: -51.196
tors. eta vs tors. theta energy: -76.301
Dist. restrs. and SS energy: 9.372 (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: 1
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -1102.117661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.117661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.623378 (E_RNA)
where:
Base-Base interactions energy: -803.149
where: short stacking energy: -322.712
Base-Backbone interact. energy: 5.006
local terms energy: -313.480400
where:
bonds (distance) C4'-P energy: -64.165
bonds (distance) P-C4' energy: -66.216
flat angles C4'-P-C4' energy: -63.840
flat angles P-C4'-P energy: -34.058
tors. eta vs tors. theta energy: -85.201
Dist. restrs. and SS energy: 9.506 (S_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: 476
Temperature: 1.300000
Total energy: -1055.739422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.739422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.727814 (E_RNA)
where:
Base-Base interactions energy: -775.422
where: short stacking energy: -297.617
Base-Backbone interact. energy: -1.598
local terms energy: -291.707875
where:
bonds (distance) C4'-P energy: -66.499
bonds (distance) P-C4' energy: -44.403
flat angles C4'-P-C4' energy: -61.841
flat angles P-C4'-P energy: -46.852
tors. eta vs tors. theta energy: -72.113
Dist. restrs. and SS energy: 12.988 (S_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: 476
Temperature: 1.350000
Total energy: -942.217761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.217761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.310085 (E_RNA)
where:
Base-Base interactions energy: -672.092
where: short stacking energy: -237.467
Base-Backbone interact. energy: -0.334
local terms energy: -289.883843
where:
bonds (distance) C4'-P energy: -63.424
bonds (distance) P-C4' energy: -52.741
flat angles C4'-P-C4' energy: -68.157
flat angles P-C4'-P energy: -42.529
tors. eta vs tors. theta energy: -63.032
Dist. restrs. and SS energy: 20.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1377.245340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.245340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.564432 (E_RNA)
where:
Base-Base interactions energy: -1013.258
where: short stacking energy: -390.080
Base-Backbone interact. energy: -1.255
local terms energy: -367.051227
where:
bonds (distance) C4'-P energy: -66.905
bonds (distance) P-C4' energy: -67.701
flat angles C4'-P-C4' energy: -70.939
flat angles P-C4'-P energy: -48.565
tors. eta vs tors. theta energy: -112.942
Dist. restrs. and SS energy: 4.319 (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: 5
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1347.700880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.700880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.947635 (E_RNA)
where:
Base-Base interactions energy: -965.307
where: short stacking energy: -407.375
Base-Backbone interact. energy: -2.122
local terms energy: -382.519039
where:
bonds (distance) C4'-P energy: -70.230
bonds (distance) P-C4' energy: -71.758
flat angles C4'-P-C4' energy: -84.589
flat angles P-C4'-P energy: -44.241
tors. eta vs tors. theta energy: -111.700
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: 8
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1331.212050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.212050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.827499 (E_RNA)
where:
Base-Base interactions energy: -964.670
where: short stacking energy: -389.859
Base-Backbone interact. energy: -0.215
local terms energy: -367.942781
where:
bonds (distance) C4'-P energy: -62.183
bonds (distance) P-C4' energy: -69.320
flat angles C4'-P-C4' energy: -68.839
flat angles P-C4'-P energy: -54.487
tors. eta vs tors. theta energy: -113.114
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: 4, replica: 2
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1274.554105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.554105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.336183 (E_RNA)
where:
Base-Base interactions energy: -919.757
where: short stacking energy: -357.498
Base-Backbone interact. energy: 1.294
local terms energy: -357.873262
where:
bonds (distance) C4'-P energy: -64.156
bonds (distance) P-C4' energy: -64.480
flat angles C4'-P-C4' energy: -67.900
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -107.149
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: 10
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1244.197115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.197115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.595005 (E_RNA)
where:
Base-Base interactions energy: -901.030
where: short stacking energy: -363.535
Base-Backbone interact. energy: 1.960
local terms energy: -348.524785
where:
bonds (distance) C4'-P energy: -56.618
bonds (distance) P-C4' energy: -63.969
flat angles C4'-P-C4' energy: -73.442
flat angles P-C4'-P energy: -47.963
tors. eta vs tors. theta energy: -106.533
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: 6, replica: 7
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -1212.822833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.822833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.719197 (E_RNA)
where:
Base-Base interactions energy: -876.943
where: short stacking energy: -356.236
Base-Backbone interact. energy: -2.249
local terms energy: -335.526385
where:
bonds (distance) C4'-P energy: -54.595
bonds (distance) P-C4' energy: -56.824
flat angles C4'-P-C4' energy: -78.367
flat angles P-C4'-P energy: -47.170
tors. eta vs tors. theta energy: -98.571
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: 6
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -1135.469634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.469634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.996987 (E_RNA)
where:
Base-Base interactions energy: -822.580
where: short stacking energy: -312.677
Base-Backbone interact. energy: 2.138
local terms energy: -318.555379
where:
bonds (distance) C4'-P energy: -58.755
bonds (distance) P-C4' energy: -59.057
flat angles C4'-P-C4' energy: -69.524
flat angles P-C4'-P energy: -39.847
tors. eta vs tors. theta energy: -91.372
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: 8, replica: 3
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -1115.035417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.035417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.306367 (E_RNA)
where:
Base-Base interactions energy: -796.237
where: short stacking energy: -320.485
Base-Backbone interact. energy: -0.762
local terms energy: -329.306833
where:
bonds (distance) C4'-P energy: -58.206
bonds (distance) P-C4' energy: -65.225
flat angles C4'-P-C4' energy: -61.890
flat angles P-C4'-P energy: -51.576
tors. eta vs tors. theta energy: -92.409
Dist. restrs. and SS energy: 11.271 (S_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: 477
Temperature: 1.300000
Total energy: -1086.886290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.886290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.793760 (E_RNA)
where:
Base-Base interactions energy: -778.048
where: short stacking energy: -318.361
Base-Backbone interact. energy: -1.402
local terms energy: -324.343074
where:
bonds (distance) C4'-P energy: -51.871
bonds (distance) P-C4' energy: -61.086
flat angles C4'-P-C4' energy: -70.932
flat angles P-C4'-P energy: -46.038
tors. eta vs tors. theta energy: -94.416
Dist. restrs. and SS energy: 16.907 (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: 477
Temperature: 1.350000
Total energy: -952.441856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.441856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.157893 (E_RNA)
where:
Base-Base interactions energy: -663.785
where: short stacking energy: -273.310
Base-Backbone interact. energy: -0.755
local terms energy: -303.617213
where:
bonds (distance) C4'-P energy: -64.054
bonds (distance) P-C4' energy: -59.665
flat angles C4'-P-C4' energy: -67.149
flat angles P-C4'-P energy: -38.327
tors. eta vs tors. theta energy: -74.422
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: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1386.769332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.769332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.427956 (E_RNA)
where:
Base-Base interactions energy: -990.213
where: short stacking energy: -388.090
Base-Backbone interact. energy: -0.886
local terms energy: -399.328942
where:
bonds (distance) C4'-P energy: -72.757
bonds (distance) P-C4' energy: -81.907
flat angles C4'-P-C4' energy: -74.232
flat angles P-C4'-P energy: -56.531
tors. eta vs tors. theta energy: -113.902
Dist. restrs. and SS energy: 3.659 (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: 5
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1368.579436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.579436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.584522 (E_RNA)
where:
Base-Base interactions energy: -966.826
where: short stacking energy: -402.976
Base-Backbone interact. energy: -0.743
local terms energy: -403.015796
where:
bonds (distance) C4'-P energy: -72.845
bonds (distance) P-C4' energy: -79.385
flat angles C4'-P-C4' energy: -77.145
flat angles P-C4'-P energy: -59.811
tors. eta vs tors. theta energy: -113.830
Dist. restrs. and SS energy: 2.005 (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: 2
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1317.391754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.391754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.202075 (E_RNA)
where:
Base-Base interactions energy: -957.102
where: short stacking energy: -374.453
Base-Backbone interact. energy: -1.491
local terms energy: -360.609603
where:
bonds (distance) C4'-P energy: -65.182
bonds (distance) P-C4' energy: -76.855
flat angles C4'-P-C4' energy: -73.097
flat angles P-C4'-P energy: -50.851
tors. eta vs tors. theta energy: -94.624
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: 4, replica: 8
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1319.191066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.191066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.360970 (E_RNA)
where:
Base-Base interactions energy: -937.022
where: short stacking energy: -398.725
Base-Backbone interact. energy: -1.132
local terms energy: -383.207689
where:
bonds (distance) C4'-P energy: -61.700
bonds (distance) P-C4' energy: -75.812
flat angles C4'-P-C4' energy: -80.483
flat angles P-C4'-P energy: -47.648
tors. eta vs tors. theta energy: -117.564
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: 10
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1240.571567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.571567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.855911 (E_RNA)
where:
Base-Base interactions energy: -872.399
where: short stacking energy: -341.887
Base-Backbone interact. energy: 1.129
local terms energy: -371.585467
where:
bonds (distance) C4'-P energy: -72.085
bonds (distance) P-C4' energy: -64.465
flat angles C4'-P-C4' energy: -85.343
flat angles P-C4'-P energy: -51.454
tors. eta vs tors. theta energy: -98.239
Dist. restrs. and SS energy: 2.284 (S_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: 478
Temperature: 1.150000
Total energy: -1200.716329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.716329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.299413 (E_RNA)
where:
Base-Base interactions energy: -861.949
where: short stacking energy: -358.631
Base-Backbone interact. energy: 1.869
local terms energy: -345.219760
where:
bonds (distance) C4'-P energy: -59.809
bonds (distance) P-C4' energy: -67.756
flat angles C4'-P-C4' energy: -77.783
flat angles P-C4'-P energy: -45.743
tors. eta vs tors. theta energy: -94.129
Dist. restrs. and SS energy: 4.583 (S_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: 478
Temperature: 1.200000
Total energy: -1180.292570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.292570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.855777 (E_RNA)
where:
Base-Base interactions energy: -855.258
where: short stacking energy: -324.902
Base-Backbone interact. energy: 0.793
local terms energy: -337.390938
where:
bonds (distance) C4'-P energy: -70.369
bonds (distance) P-C4' energy: -65.031
flat angles C4'-P-C4' energy: -77.235
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -84.483
Dist. restrs. and SS energy: 11.563 (S_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: 478
Temperature: 1.250000
Total energy: -1136.884340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.884340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.467849 (E_RNA)
where:
Base-Base interactions energy: -850.330
where: short stacking energy: -330.073
Base-Backbone interact. energy: -3.680
local terms energy: -288.457406
where:
bonds (distance) C4'-P energy: -40.421
bonds (distance) P-C4' energy: -52.547
flat angles C4'-P-C4' energy: -64.498
flat angles P-C4'-P energy: -41.975
tors. eta vs tors. theta energy: -89.016
Dist. restrs. and SS energy: 5.584 (S_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: 478
Temperature: 1.300000
Total energy: -1094.725003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.725003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.587475 (E_RNA)
where:
Base-Base interactions energy: -788.438
where: short stacking energy: -312.390
Base-Backbone interact. energy: 1.095
local terms energy: -315.243935
where:
bonds (distance) C4'-P energy: -57.490
bonds (distance) P-C4' energy: -53.306
flat angles C4'-P-C4' energy: -67.699
flat angles P-C4'-P energy: -53.270
tors. eta vs tors. theta energy: -83.479
Dist. restrs. and SS energy: 7.862 (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: 9
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -952.002571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.002571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.348898 (E_RNA)
where:
Base-Base interactions energy: -693.045
where: short stacking energy: -261.937
Base-Backbone interact. energy: 1.407
local terms energy: -281.710346
where:
bonds (distance) C4'-P energy: -48.412
bonds (distance) P-C4' energy: -55.474
flat angles C4'-P-C4' energy: -56.292
flat angles P-C4'-P energy: -51.310
tors. eta vs tors. theta energy: -70.221
Dist. restrs. and SS energy: 21.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1382.349091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.349091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.144647 (E_RNA)
where:
Base-Base interactions energy: -985.871
where: short stacking energy: -399.879
Base-Backbone interact. energy: -0.787
local terms energy: -401.487135
where:
bonds (distance) C4'-P energy: -65.796
bonds (distance) P-C4' energy: -71.970
flat angles C4'-P-C4' energy: -86.947
flat angles P-C4'-P energy: -57.781
tors. eta vs tors. theta energy: -118.994
Dist. restrs. and SS energy: 5.796 (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: 5
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1358.159968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.159968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.495485 (E_RNA)
where:
Base-Base interactions energy: -961.818
where: short stacking energy: -398.418
Base-Backbone interact. energy: -0.039
local terms energy: -397.638399
where:
bonds (distance) C4'-P energy: -73.307
bonds (distance) P-C4' energy: -74.435
flat angles C4'-P-C4' energy: -78.595
flat angles P-C4'-P energy: -58.346
tors. eta vs tors. theta energy: -112.956
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: 3, replica: 2
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1315.945232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.945232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.195466 (E_RNA)
where:
Base-Base interactions energy: -944.676
where: short stacking energy: -368.021
Base-Backbone interact. energy: -0.626
local terms energy: -371.893389
where:
bonds (distance) C4'-P energy: -65.499
bonds (distance) P-C4' energy: -67.726
flat angles C4'-P-C4' energy: -80.328
flat angles P-C4'-P energy: -54.827
tors. eta vs tors. theta energy: -103.514
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: 4, replica: 8
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1314.649019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.649019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.692621 (E_RNA)
where:
Base-Base interactions energy: -944.368
where: short stacking energy: -385.758
Base-Backbone interact. energy: -1.058
local terms energy: -370.266808
where:
bonds (distance) C4'-P energy: -60.423
bonds (distance) P-C4' energy: -72.068
flat angles C4'-P-C4' energy: -72.866
flat angles P-C4'-P energy: -52.651
tors. eta vs tors. theta energy: -112.259
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: 5, replica: 10
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1245.427092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.427092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.759628 (E_RNA)
where:
Base-Base interactions energy: -897.189
where: short stacking energy: -385.998
Base-Backbone interact. energy: -0.839
local terms energy: -350.731546
where:
bonds (distance) C4'-P energy: -58.737
bonds (distance) P-C4' energy: -67.126
flat angles C4'-P-C4' energy: -75.546
flat angles P-C4'-P energy: -42.187
tors. eta vs tors. theta energy: -107.136
Dist. restrs. and SS energy: 3.333 (S_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: 479
Temperature: 1.150000
Total energy: -1215.097304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.097304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.388964 (E_RNA)
where:
Base-Base interactions energy: -884.487
where: short stacking energy: -332.245
Base-Backbone interact. energy: -2.023
local terms energy: -331.878938
where:
bonds (distance) C4'-P energy: -60.075
bonds (distance) P-C4' energy: -62.451
flat angles C4'-P-C4' energy: -76.103
flat angles P-C4'-P energy: -51.387
tors. eta vs tors. theta energy: -81.862
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: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -1169.397340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.397340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.378552 (E_RNA)
where:
Base-Base interactions energy: -860.019
where: short stacking energy: -330.784
Base-Backbone interact. energy: 1.179
local terms energy: -313.538076
where:
bonds (distance) C4'-P energy: -46.946
bonds (distance) P-C4' energy: -67.578
flat angles C4'-P-C4' energy: -57.367
flat angles P-C4'-P energy: -46.484
tors. eta vs tors. theta energy: -95.163
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: 1
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -1111.628205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.628205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.536481 (E_RNA)
where:
Base-Base interactions energy: -787.285
where: short stacking energy: -299.134
Base-Backbone interact. energy: 0.802
local terms energy: -336.053512
where:
bonds (distance) C4'-P energy: -69.275
bonds (distance) P-C4' energy: -66.284
flat angles C4'-P-C4' energy: -71.363
flat angles P-C4'-P energy: -42.904
tors. eta vs tors. theta energy: -86.227
Dist. restrs. and SS energy: 10.908 (S_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: 479
Temperature: 1.300000
Total energy: -1073.765063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.765063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.989895 (E_RNA)
where:
Base-Base interactions energy: -795.698
where: short stacking energy: -299.296
Base-Backbone interact. energy: -0.187
local terms energy: -282.104089
where:
bonds (distance) C4'-P energy: -53.925
bonds (distance) P-C4' energy: -53.939
flat angles C4'-P-C4' energy: -64.781
flat angles P-C4'-P energy: -28.038
tors. eta vs tors. theta energy: -81.421
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: 10, replica: 9
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -988.545856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.545856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.429773 (E_RNA)
where:
Base-Base interactions energy: -734.796
where: short stacking energy: -258.995
Base-Backbone interact. energy: 1.449
local terms energy: -268.082501
where:
bonds (distance) C4'-P energy: -49.091
bonds (distance) P-C4' energy: -55.927
flat angles C4'-P-C4' energy: -54.738
flat angles P-C4'-P energy: -39.881
tors. eta vs tors. theta energy: -68.446
Dist. restrs. and SS energy: 12.884 (S_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: 480
Temperature: 0.900000
Total energy: -1365.999025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.999025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.195899 (E_RNA)
where:
Base-Base interactions energy: -967.316
where: short stacking energy: -385.380
Base-Backbone interact. energy: -2.705
local terms energy: -398.175441
where:
bonds (distance) C4'-P energy: -71.256
bonds (distance) P-C4' energy: -74.988
flat angles C4'-P-C4' energy: -85.213
flat angles P-C4'-P energy: -49.718
tors. eta vs tors. theta energy: -117.001
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: 2, replica: 4
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1364.408544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.408544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.719516 (E_RNA)
where:
Base-Base interactions energy: -964.967
where: short stacking energy: -381.559
Base-Backbone interact. energy: -2.690
local terms energy: -400.061925
where:
bonds (distance) C4'-P energy: -75.143
bonds (distance) P-C4' energy: -68.293
flat angles C4'-P-C4' energy: -82.030
flat angles P-C4'-P energy: -59.712
tors. eta vs tors. theta energy: -114.884
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: 8
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1320.382835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.382835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.729333 (E_RNA)
where:
Base-Base interactions energy: -939.118
where: short stacking energy: -371.070
Base-Backbone interact. energy: -2.293
local terms energy: -380.317889
where:
bonds (distance) C4'-P energy: -64.216
bonds (distance) P-C4' energy: -64.203
flat angles C4'-P-C4' energy: -84.800
flat angles P-C4'-P energy: -55.763
tors. eta vs tors. theta energy: -111.335
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: 4, replica: 2
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1295.977329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.977329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.432738 (E_RNA)
where:
Base-Base interactions energy: -921.447
where: short stacking energy: -354.043
Base-Backbone interact. energy: -1.840
local terms energy: -374.145417
where:
bonds (distance) C4'-P energy: -54.687
bonds (distance) P-C4' energy: -79.916
flat angles C4'-P-C4' energy: -84.856
flat angles P-C4'-P energy: -52.900
tors. eta vs tors. theta energy: -101.786
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: 6
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1254.247904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.247904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.557368 (E_RNA)
where:
Base-Base interactions energy: -896.719
where: short stacking energy: -345.104
Base-Backbone interact. energy: -1.840
local terms energy: -357.998651
where:
bonds (distance) C4'-P energy: -54.837
bonds (distance) P-C4' energy: -69.965
flat angles C4'-P-C4' energy: -83.076
flat angles P-C4'-P energy: -52.823
tors. eta vs tors. theta energy: -97.297
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: 6, replica: 10
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -1228.916498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.916498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.731506 (E_RNA)
where:
Base-Base interactions energy: -880.557
where: short stacking energy: -355.788
Base-Backbone interact. energy: 1.085
local terms energy: -353.259355
where:
bonds (distance) C4'-P energy: -67.397
bonds (distance) P-C4' energy: -60.850
flat angles C4'-P-C4' energy: -82.013
flat angles P-C4'-P energy: -47.756
tors. eta vs tors. theta energy: -95.245
Dist. restrs. and SS energy: 3.815 (S_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: 480
Temperature: 1.200000
Total energy: -1158.629436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.629436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.026606 (E_RNA)
where:
Base-Base interactions energy: -833.667
where: short stacking energy: -323.865
Base-Backbone interact. energy: -0.214
local terms energy: -328.145502
where:
bonds (distance) C4'-P energy: -60.469
bonds (distance) P-C4' energy: -58.422
flat angles C4'-P-C4' energy: -76.011
flat angles P-C4'-P energy: -44.250
tors. eta vs tors. theta energy: -88.994
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: 8, replica: 1
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -1096.215002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.215002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.015829 (E_RNA)
where:
Base-Base interactions energy: -790.836
where: short stacking energy: -311.259
Base-Backbone interact. energy: -2.624
local terms energy: -311.555588
where:
bonds (distance) C4'-P energy: -41.977
bonds (distance) P-C4' energy: -63.421
flat angles C4'-P-C4' energy: -72.567
flat angles P-C4'-P energy: -45.158
tors. eta vs tors. theta energy: -88.432
Dist. restrs. and SS energy: 8.801 (S_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: 480
Temperature: 1.300000
Total energy: -1051.037695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.529184 (E_RNA)
where:
Base-Base interactions energy: -761.538
where: short stacking energy: -290.089
Base-Backbone interact. energy: 0.127
local terms energy: -295.118631
where:
bonds (distance) C4'-P energy: -62.865
bonds (distance) P-C4' energy: -55.506
flat angles C4'-P-C4' energy: -65.320
flat angles P-C4'-P energy: -33.869
tors. eta vs tors. theta energy: -77.559
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: 10, replica: 9
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -992.786426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.786426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.685138 (E_RNA)
where:
Base-Base interactions energy: -718.664
where: short stacking energy: -289.651
Base-Backbone interact. energy: 3.869
local terms energy: -289.890687
where:
bonds (distance) C4'-P energy: -50.511
bonds (distance) P-C4' energy: -49.366
flat angles C4'-P-C4' energy: -71.199
flat angles P-C4'-P energy: -47.692
tors. eta vs tors. theta energy: -71.122
Dist. restrs. and SS energy: 11.899 (S_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: 481
Temperature: 0.900000
Total energy: -1362.201624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.201624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.601776 (E_RNA)
where:
Base-Base interactions energy: -992.382
where: short stacking energy: -402.580
Base-Backbone interact. energy: -1.549
local terms energy: -369.670214
where:
bonds (distance) C4'-P energy: -59.244
bonds (distance) P-C4' energy: -59.237
flat angles C4'-P-C4' energy: -84.375
flat angles P-C4'-P energy: -53.372
tors. eta vs tors. theta energy: -113.443
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: 4
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1360.005496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.005496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.187659 (E_RNA)
where:
Base-Base interactions energy: -980.752
where: short stacking energy: -375.540
Base-Backbone interact. energy: -2.225
local terms energy: -382.210981
where:
bonds (distance) C4'-P energy: -71.933
bonds (distance) P-C4' energy: -67.718
flat angles C4'-P-C4' energy: -80.139
flat angles P-C4'-P energy: -59.702
tors. eta vs tors. theta energy: -102.718
Dist. restrs. and SS energy: 5.182 (S_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: 481
Temperature: 1.000000
Total energy: -1349.496161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.496161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.817287 (E_RNA)
where:
Base-Base interactions energy: -956.675
where: short stacking energy: -393.454
Base-Backbone interact. energy: -1.358
local terms energy: -392.784138
where:
bonds (distance) C4'-P energy: -73.523
bonds (distance) P-C4' energy: -72.073
flat angles C4'-P-C4' energy: -78.000
flat angles P-C4'-P energy: -51.670
tors. eta vs tors. theta energy: -117.518
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: 2
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1293.004846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.004846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.255871 (E_RNA)
where:
Base-Base interactions energy: -952.011
where: short stacking energy: -377.580
Base-Backbone interact. energy: -0.626
local terms energy: -341.618812
where:
bonds (distance) C4'-P energy: -47.125
bonds (distance) P-C4' energy: -63.852
flat angles C4'-P-C4' energy: -75.803
flat angles P-C4'-P energy: -53.987
tors. eta vs tors. theta energy: -100.852
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: 5, replica: 6
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1256.117989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.117989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.721153 (E_RNA)
where:
Base-Base interactions energy: -916.994
where: short stacking energy: -337.685
Base-Backbone interact. energy: -1.177
local terms energy: -340.550264
where:
bonds (distance) C4'-P energy: -67.640
bonds (distance) P-C4' energy: -59.624
flat angles C4'-P-C4' energy: -74.241
flat angles P-C4'-P energy: -48.721
tors. eta vs tors. theta energy: -90.323
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: 6, replica: 10
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -1200.728228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.728228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.355841 (E_RNA)
where:
Base-Base interactions energy: -869.074
where: short stacking energy: -349.917
Base-Backbone interact. energy: 0.016
local terms energy: -338.297787
where:
bonds (distance) C4'-P energy: -50.761
bonds (distance) P-C4' energy: -61.695
flat angles C4'-P-C4' energy: -85.078
flat angles P-C4'-P energy: -46.709
tors. eta vs tors. theta energy: -94.055
Dist. restrs. and SS energy: 6.628 (S_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: 481
Temperature: 1.200000
Total energy: -1182.488375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.488375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.727994 (E_RNA)
where:
Base-Base interactions energy: -856.600
where: short stacking energy: -330.719
Base-Backbone interact. energy: -0.515
local terms energy: -327.613803
where:
bonds (distance) C4'-P energy: -64.752
bonds (distance) P-C4' energy: -68.133
flat angles C4'-P-C4' energy: -64.267
flat angles P-C4'-P energy: -37.273
tors. eta vs tors. theta energy: -93.188
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: 8, replica: 3
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -1082.023288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.023288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.511830 (E_RNA)
where:
Base-Base interactions energy: -805.169
where: short stacking energy: -301.885
Base-Backbone interact. energy: -1.133
local terms energy: -282.209618
where:
bonds (distance) C4'-P energy: -59.051
bonds (distance) P-C4' energy: -48.283
flat angles C4'-P-C4' energy: -64.101
flat angles P-C4'-P energy: -41.516
tors. eta vs tors. theta energy: -69.260
Dist. restrs. and SS energy: 6.489 (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: 481
Temperature: 1.300000
Total energy: -1059.226315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.226315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.144206 (E_RNA)
where:
Base-Base interactions energy: -762.859
where: short stacking energy: -291.547
Base-Backbone interact. energy: -0.510
local terms energy: -300.775404
where:
bonds (distance) C4'-P energy: -58.408
bonds (distance) P-C4' energy: -63.643
flat angles C4'-P-C4' energy: -67.033
flat angles P-C4'-P energy: -31.057
tors. eta vs tors. theta energy: -80.635
Dist. restrs. and SS energy: 4.918 (S_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: 481
Temperature: 1.350000
Total energy: -968.444692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.705713 (E_RNA)
where:
Base-Base interactions energy: -703.164
where: short stacking energy: -294.970
Base-Backbone interact. energy: 4.711
local terms energy: -287.252985
where:
bonds (distance) C4'-P energy: -57.710
bonds (distance) P-C4' energy: -56.690
flat angles C4'-P-C4' energy: -65.556
flat angles P-C4'-P energy: -40.516
tors. eta vs tors. theta energy: -66.780
Dist. restrs. and SS energy: 17.261 (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: 4
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1378.565725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.565725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.147483 (E_RNA)
where:
Base-Base interactions energy: -984.455
where: short stacking energy: -386.590
Base-Backbone interact. energy: -4.943
local terms energy: -393.749640
where:
bonds (distance) C4'-P energy: -83.042
bonds (distance) P-C4' energy: -63.699
flat angles C4'-P-C4' energy: -77.656
flat angles P-C4'-P energy: -60.590
tors. eta vs tors. theta energy: -108.762
Dist. restrs. and SS energy: 4.582 (S_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: 482
Temperature: 0.950000
Total energy: -1361.815995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.815995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.845050 (E_RNA)
where:
Base-Base interactions energy: -969.815
where: short stacking energy: -397.114
Base-Backbone interact. energy: -0.322
local terms energy: -394.708470
where:
bonds (distance) C4'-P energy: -71.554
bonds (distance) P-C4' energy: -72.779
flat angles C4'-P-C4' energy: -75.052
flat angles P-C4'-P energy: -64.671
tors. eta vs tors. theta energy: -110.653
Dist. restrs. and SS energy: 3.029 (S_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: 482
Temperature: 1.000000
Total energy: -1316.389104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.389104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.706817 (E_RNA)
where:
Base-Base interactions energy: -945.786
where: short stacking energy: -385.548
Base-Backbone interact. energy: -0.974
local terms energy: -372.946331
where:
bonds (distance) C4'-P energy: -64.442
bonds (distance) P-C4' energy: -71.498
flat angles C4'-P-C4' energy: -78.924
flat angles P-C4'-P energy: -53.916
tors. eta vs tors. theta energy: -104.167
Dist. restrs. and SS energy: 3.318 (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: 8
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1332.639546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.639546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.002349 (E_RNA)
where:
Base-Base interactions energy: -961.007
where: short stacking energy: -381.561
Base-Backbone interact. energy: -2.143
local terms energy: -370.852262
where:
bonds (distance) C4'-P energy: -69.296
bonds (distance) P-C4' energy: -55.241
flat angles C4'-P-C4' energy: -82.716
flat angles P-C4'-P energy: -46.392
tors. eta vs tors. theta energy: -117.208
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: 5, replica: 6
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1263.676976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.676976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.515215 (E_RNA)
where:
Base-Base interactions energy: -917.152
where: short stacking energy: -361.025
Base-Backbone interact. energy: 0.018
local terms energy: -350.381587
where:
bonds (distance) C4'-P energy: -74.431
bonds (distance) P-C4' energy: -66.163
flat angles C4'-P-C4' energy: -72.133
flat angles P-C4'-P energy: -47.027
tors. eta vs tors. theta energy: -90.627
Dist. restrs. and SS energy: 3.838 (S_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: 482
Temperature: 1.150000
Total energy: -1186.807703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.807703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.407153 (E_RNA)
where:
Base-Base interactions energy: -867.391
where: short stacking energy: -355.013
Base-Backbone interact. energy: -1.516
local terms energy: -325.499420
where:
bonds (distance) C4'-P energy: -49.612
bonds (distance) P-C4' energy: -63.210
flat angles C4'-P-C4' energy: -68.552
flat angles P-C4'-P energy: -47.771
tors. eta vs tors. theta energy: -96.354
Dist. restrs. and SS energy: 7.599 (S_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: 482
Temperature: 1.200000
Total energy: -1190.512225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.512225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.081231 (E_RNA)
where:
Base-Base interactions energy: -868.282
where: short stacking energy: -347.496
Base-Backbone interact. energy: 3.801
local terms energy: -327.599685
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -60.252
flat angles C4'-P-C4' energy: -69.046
flat angles P-C4'-P energy: -46.941
tors. eta vs tors. theta energy: -94.545
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: 8, replica: 3
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -1107.203962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.203962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.404807 (E_RNA)
where:
Base-Base interactions energy: -808.369
where: short stacking energy: -305.265
Base-Backbone interact. energy: 0.306
local terms energy: -301.342188
where:
bonds (distance) C4'-P energy: -56.118
bonds (distance) P-C4' energy: -53.671
flat angles C4'-P-C4' energy: -70.379
flat angles P-C4'-P energy: -44.814
tors. eta vs tors. theta energy: -76.361
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: 9, replica: 1
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -1074.388368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.388368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.095574 (E_RNA)
where:
Base-Base interactions energy: -766.290
where: short stacking energy: -306.612
Base-Backbone interact. energy: -0.144
local terms energy: -314.661277
where:
bonds (distance) C4'-P energy: -52.927
bonds (distance) P-C4' energy: -48.783
flat angles C4'-P-C4' energy: -71.699
flat angles P-C4'-P energy: -47.853
tors. eta vs tors. theta energy: -93.400
Dist. restrs. and SS energy: 6.707 (S_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: 482
Temperature: 1.350000
Total energy: -904.594125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.594125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.581841 (E_RNA)
where:
Base-Base interactions energy: -668.165
where: short stacking energy: -266.763
Base-Backbone interact. energy: 0.168
local terms energy: -259.585230
where:
bonds (distance) C4'-P energy: -55.622
bonds (distance) P-C4' energy: -45.891
flat angles C4'-P-C4' energy: -62.191
flat angles P-C4'-P energy: -34.753
tors. eta vs tors. theta energy: -61.128
Dist. restrs. and SS energy: 22.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1372.467554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.467554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.324093 (E_RNA)
where:
Base-Base interactions energy: -977.091
where: short stacking energy: -402.681
Base-Backbone interact. energy: -2.109
local terms energy: -400.123512
where:
bonds (distance) C4'-P energy: -72.151
bonds (distance) P-C4' energy: -75.530
flat angles C4'-P-C4' energy: -84.235
flat angles P-C4'-P energy: -57.534
tors. eta vs tors. theta energy: -110.674
Dist. restrs. and SS energy: 6.857 (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: 5
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1335.312979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.312979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.311175 (E_RNA)
where:
Base-Base interactions energy: -968.650
where: short stacking energy: -390.271
Base-Backbone interact. energy: -0.570
local terms energy: -368.091856
where:
bonds (distance) C4'-P energy: -58.340
bonds (distance) P-C4' energy: -71.157
flat angles C4'-P-C4' energy: -72.790
flat angles P-C4'-P energy: -59.591
tors. eta vs tors. theta energy: -106.214
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: 2
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1323.221997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.221997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.448921 (E_RNA)
where:
Base-Base interactions energy: -942.077
where: short stacking energy: -366.684
Base-Backbone interact. energy: -1.035
local terms energy: -381.337106
where:
bonds (distance) C4'-P energy: -74.912
bonds (distance) P-C4' energy: -74.618
flat angles C4'-P-C4' energy: -85.590
flat angles P-C4'-P energy: -42.609
tors. eta vs tors. theta energy: -103.609
Dist. restrs. and SS energy: 1.227 (S_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: 483
Temperature: 1.050000
Total energy: -1311.982784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.982784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.484192 (E_RNA)
where:
Base-Base interactions energy: -941.406
where: short stacking energy: -381.067
Base-Backbone interact. energy: -0.370
local terms energy: -372.708428
where:
bonds (distance) C4'-P energy: -70.245
bonds (distance) P-C4' energy: -61.468
flat angles C4'-P-C4' energy: -76.174
flat angles P-C4'-P energy: -47.370
tors. eta vs tors. theta energy: -117.451
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: 5, replica: 6
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1238.289161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.289161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.931547 (E_RNA)
where:
Base-Base interactions energy: -912.725
where: short stacking energy: -359.800
Base-Backbone interact. energy: -0.993
local terms energy: -328.213529
where:
bonds (distance) C4'-P energy: -56.091
bonds (distance) P-C4' energy: -56.421
flat angles C4'-P-C4' energy: -74.940
flat angles P-C4'-P energy: -40.168
tors. eta vs tors. theta energy: -100.594
Dist. restrs. and SS energy: 3.642 (S_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: 483
Temperature: 1.150000
Total energy: -1193.707702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.707702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.622676 (E_RNA)
where:
Base-Base interactions energy: -853.599
where: short stacking energy: -353.157
Base-Backbone interact. energy: 1.211
local terms energy: -345.234340
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -75.373
flat angles C4'-P-C4' energy: -75.151
flat angles P-C4'-P energy: -52.670
tors. eta vs tors. theta energy: -93.891
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: 7, replica: 10
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -1175.392870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.392870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.342554 (E_RNA)
where:
Base-Base interactions energy: -862.313
where: short stacking energy: -341.731
Base-Backbone interact. energy: -0.776
local terms energy: -316.254304
where:
bonds (distance) C4'-P energy: -52.738
bonds (distance) P-C4' energy: -59.325
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -42.186
tors. eta vs tors. theta energy: -91.520
Dist. restrs. and SS energy: 3.950 (S_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: 483
Temperature: 1.250000
Total energy: -1084.306489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.306489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.169063 (E_RNA)
where:
Base-Base interactions energy: -816.618
where: short stacking energy: -307.287
Base-Backbone interact. energy: -2.618
local terms energy: -268.933021
where:
bonds (distance) C4'-P energy: -53.541
bonds (distance) P-C4' energy: -46.208
flat angles C4'-P-C4' energy: -60.237
flat angles P-C4'-P energy: -37.052
tors. eta vs tors. theta energy: -71.895
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: 9, replica: 1
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -1057.263779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.263779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.497126 (E_RNA)
where:
Base-Base interactions energy: -745.440
where: short stacking energy: -286.350
Base-Backbone interact. energy: -1.259
local terms energy: -320.797372
where:
bonds (distance) C4'-P energy: -64.689
bonds (distance) P-C4' energy: -64.118
flat angles C4'-P-C4' energy: -76.735
flat angles P-C4'-P energy: -36.407
tors. eta vs tors. theta energy: -78.849
Dist. restrs. and SS energy: 10.233 (S_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: 483
Temperature: 1.350000
Total energy: -906.782227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.782227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.410634 (E_RNA)
where:
Base-Base interactions energy: -655.572
where: short stacking energy: -269.228
Base-Backbone interact. energy: -1.451
local terms energy: -267.387070
where:
bonds (distance) C4'-P energy: -51.067
bonds (distance) P-C4' energy: -46.687
flat angles C4'-P-C4' energy: -62.948
flat angles P-C4'-P energy: -38.198
tors. eta vs tors. theta energy: -68.487
Dist. restrs. and SS energy: 17.628 (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: 4
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1375.533180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.533180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.906479 (E_RNA)
where:
Base-Base interactions energy: -983.994
where: short stacking energy: -386.817
Base-Backbone interact. energy: -1.479
local terms energy: -393.433924
where:
bonds (distance) C4'-P energy: -67.582
bonds (distance) P-C4' energy: -68.812
flat angles C4'-P-C4' energy: -86.580
flat angles P-C4'-P energy: -59.578
tors. eta vs tors. theta energy: -110.881
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: 2, replica: 5
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1342.350725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.350725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.039772 (E_RNA)
where:
Base-Base interactions energy: -968.734
where: short stacking energy: -391.671
Base-Backbone interact. energy: 0.848
local terms energy: -376.153942
where:
bonds (distance) C4'-P energy: -68.408
bonds (distance) P-C4' energy: -68.621
flat angles C4'-P-C4' energy: -84.873
flat angles P-C4'-P energy: -49.261
tors. eta vs tors. theta energy: -104.991
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: 3, replica: 8
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1339.558215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.558215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.785384 (E_RNA)
where:
Base-Base interactions energy: -986.485
where: short stacking energy: -380.319
Base-Backbone interact. energy: -0.830
local terms energy: -353.470226
where:
bonds (distance) C4'-P energy: -60.824
bonds (distance) P-C4' energy: -65.336
flat angles C4'-P-C4' energy: -72.046
flat angles P-C4'-P energy: -44.421
tors. eta vs tors. theta energy: -110.843
Dist. restrs. and SS energy: 1.227 (S_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: 484
Temperature: 1.050000
Total energy: -1286.098002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.098002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.371836 (E_RNA)
where:
Base-Base interactions energy: -913.408
where: short stacking energy: -367.696
Base-Backbone interact. energy: -1.042
local terms energy: -373.922099
where:
bonds (distance) C4'-P energy: -64.653
bonds (distance) P-C4' energy: -69.177
flat angles C4'-P-C4' energy: -80.366
flat angles P-C4'-P energy: -54.230
tors. eta vs tors. theta energy: -105.496
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: 6
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1237.762500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.762500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.445819 (E_RNA)
where:
Base-Base interactions energy: -891.629
where: short stacking energy: -327.568
Base-Backbone interact. energy: -1.449
local terms energy: -347.367772
where:
bonds (distance) C4'-P energy: -72.937
bonds (distance) P-C4' energy: -68.171
flat angles C4'-P-C4' energy: -64.907
flat angles P-C4'-P energy: -51.070
tors. eta vs tors. theta energy: -90.282
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: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -1213.754755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.754755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.561481 (E_RNA)
where:
Base-Base interactions energy: -878.892
where: short stacking energy: -345.987
Base-Backbone interact. energy: 0.886
local terms energy: -337.555479
where:
bonds (distance) C4'-P energy: -62.006
bonds (distance) P-C4' energy: -62.127
flat angles C4'-P-C4' energy: -71.052
flat angles P-C4'-P energy: -46.218
tors. eta vs tors. theta energy: -96.152
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: 7, replica: 10
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -1171.552277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.404019 (E_RNA)
where:
Base-Base interactions energy: -832.595
where: short stacking energy: -345.628
Base-Backbone interact. energy: -0.261
local terms energy: -342.548042
where:
bonds (distance) C4'-P energy: -63.440
bonds (distance) P-C4' energy: -66.134
flat angles C4'-P-C4' energy: -74.754
flat angles P-C4'-P energy: -39.458
tors. eta vs tors. theta energy: -98.763
Dist. restrs. and SS energy: 3.852 (S_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: 484
Temperature: 1.250000
Total energy: -1064.234224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.234224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.632428 (E_RNA)
where:
Base-Base interactions energy: -762.991
where: short stacking energy: -298.670
Base-Backbone interact. energy: 2.087
local terms energy: -312.728916
where:
bonds (distance) C4'-P energy: -62.927
bonds (distance) P-C4' energy: -49.914
flat angles C4'-P-C4' energy: -65.331
flat angles P-C4'-P energy: -54.664
tors. eta vs tors. theta energy: -79.893
Dist. restrs. and SS energy: 9.398 (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: 1
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -1048.075117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.075117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.957107 (E_RNA)
where:
Base-Base interactions energy: -787.741
where: short stacking energy: -294.741
Base-Backbone interact. energy: 0.089
local terms energy: -272.305085
where:
bonds (distance) C4'-P energy: -46.175
bonds (distance) P-C4' energy: -38.952
flat angles C4'-P-C4' energy: -55.123
flat angles P-C4'-P energy: -46.284
tors. eta vs tors. theta energy: -85.770
Dist. restrs. and SS energy: 11.882 (S_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: 484
Temperature: 1.350000
Total energy: -948.578968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.578968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.659703 (E_RNA)
where:
Base-Base interactions energy: -715.334
where: short stacking energy: -274.930
Base-Backbone interact. energy: 0.916
local terms energy: -253.241602
where:
bonds (distance) C4'-P energy: -46.489
bonds (distance) P-C4' energy: -41.378
flat angles C4'-P-C4' energy: -58.487
flat angles P-C4'-P energy: -40.276
tors. eta vs tors. theta energy: -66.613
Dist. restrs. and SS energy: 19.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1402.235102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.235102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.471758 (E_RNA)
where:
Base-Base interactions energy: -998.440
where: short stacking energy: -401.534
Base-Backbone interact. energy: -4.510
local terms energy: -403.521514
where:
bonds (distance) C4'-P energy: -69.062
bonds (distance) P-C4' energy: -77.683
flat angles C4'-P-C4' energy: -84.810
flat angles P-C4'-P energy: -62.790
tors. eta vs tors. theta energy: -109.176
Dist. restrs. and SS energy: 4.237 (S_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: 485
Temperature: 0.950000
Total energy: -1380.756884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.756884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.407727 (E_RNA)
where:
Base-Base interactions energy: -980.774
where: short stacking energy: -412.880
Base-Backbone interact. energy: -1.363
local terms energy: -400.271017
where:
bonds (distance) C4'-P energy: -67.829
bonds (distance) P-C4' energy: -71.219
flat angles C4'-P-C4' energy: -80.890
flat angles P-C4'-P energy: -57.273
tors. eta vs tors. theta energy: -123.061
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: 3, replica: 5
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1345.739603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.739603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.303456 (E_RNA)
where:
Base-Base interactions energy: -973.409
where: short stacking energy: -383.069
Base-Backbone interact. energy: 0.034
local terms energy: -374.928194
where:
bonds (distance) C4'-P energy: -66.323
bonds (distance) P-C4' energy: -68.996
flat angles C4'-P-C4' energy: -78.961
flat angles P-C4'-P energy: -58.069
tors. eta vs tors. theta energy: -102.580
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: 4, replica: 6
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1272.603679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.603679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.672581 (E_RNA)
where:
Base-Base interactions energy: -920.196
where: short stacking energy: -355.664
Base-Backbone interact. energy: -1.833
local terms energy: -353.643680
where:
bonds (distance) C4'-P energy: -60.609
bonds (distance) P-C4' energy: -66.360
flat angles C4'-P-C4' energy: -83.973
flat angles P-C4'-P energy: -43.971
tors. eta vs tors. theta energy: -98.731
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: 5, replica: 2
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1265.298425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.298425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.912903 (E_RNA)
where:
Base-Base interactions energy: -905.148
where: short stacking energy: -358.881
Base-Backbone interact. energy: 0.098
local terms energy: -363.863098
where:
bonds (distance) C4'-P energy: -70.003
bonds (distance) P-C4' energy: -75.196
flat angles C4'-P-C4' energy: -79.444
flat angles P-C4'-P energy: -40.312
tors. eta vs tors. theta energy: -98.909
Dist. restrs. and SS energy: 3.614 (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: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -1230.391701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.391701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.400478 (E_RNA)
where:
Base-Base interactions energy: -891.894
where: short stacking energy: -344.061
Base-Backbone interact. energy: -3.183
local terms energy: -337.323068
where:
bonds (distance) C4'-P energy: -52.355
bonds (distance) P-C4' energy: -60.142
flat angles C4'-P-C4' energy: -81.694
flat angles P-C4'-P energy: -46.832
tors. eta vs tors. theta energy: -96.300
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: 7, replica: 10
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -1153.495054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.495054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.045340 (E_RNA)
where:
Base-Base interactions energy: -826.600
where: short stacking energy: -337.837
Base-Backbone interact. energy: 4.146
local terms energy: -336.590819
where:
bonds (distance) C4'-P energy: -63.120
bonds (distance) P-C4' energy: -62.725
flat angles C4'-P-C4' energy: -65.167
flat angles P-C4'-P energy: -49.729
tors. eta vs tors. theta energy: -95.850
Dist. restrs. and SS energy: 5.550 (S_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: 485
Temperature: 1.250000
Total energy: -1076.634374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.634374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.258581 (E_RNA)
where:
Base-Base interactions energy: -787.214
where: short stacking energy: -317.845
Base-Backbone interact. energy: -0.771
local terms energy: -298.273269
where:
bonds (distance) C4'-P energy: -53.878
bonds (distance) P-C4' energy: -49.647
flat angles C4'-P-C4' energy: -62.192
flat angles P-C4'-P energy: -43.820
tors. eta vs tors. theta energy: -88.737
Dist. restrs. and SS energy: 9.624 (S_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: 485
Temperature: 1.300000
Total energy: -1065.607288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.607288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.619254 (E_RNA)
where:
Base-Base interactions energy: -772.422
where: short stacking energy: -318.579
Base-Backbone interact. energy: -2.249
local terms energy: -295.948965
where:
bonds (distance) C4'-P energy: -45.361
bonds (distance) P-C4' energy: -63.542
flat angles C4'-P-C4' energy: -60.890
flat angles P-C4'-P energy: -44.882
tors. eta vs tors. theta energy: -81.274
Dist. restrs. and SS energy: 5.012 (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: 9
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -957.480686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.480686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.686639 (E_RNA)
where:
Base-Base interactions energy: -699.050
where: short stacking energy: -268.349
Base-Backbone interact. energy: 3.191
local terms energy: -276.827052
where:
bonds (distance) C4'-P energy: -50.327
bonds (distance) P-C4' energy: -68.836
flat angles C4'-P-C4' energy: -57.190
flat angles P-C4'-P energy: -33.742
tors. eta vs tors. theta energy: -66.731
Dist. restrs. and SS energy: 15.206 (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: 4
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1373.415037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.415037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.909377 (E_RNA)
where:
Base-Base interactions energy: -985.908
where: short stacking energy: -398.574
Base-Backbone interact. energy: -2.346
local terms energy: -390.655101
where:
bonds (distance) C4'-P energy: -68.912
bonds (distance) P-C4' energy: -67.914
flat angles C4'-P-C4' energy: -81.347
flat angles P-C4'-P energy: -64.669
tors. eta vs tors. theta energy: -107.813
Dist. restrs. and SS energy: 5.494 (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: 8
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1361.558124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.558124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.279486 (E_RNA)
where:
Base-Base interactions energy: -988.269
where: short stacking energy: -389.679
Base-Backbone interact. energy: -1.844
local terms energy: -372.166662
where:
bonds (distance) C4'-P energy: -68.555
bonds (distance) P-C4' energy: -67.315
flat angles C4'-P-C4' energy: -75.975
flat angles P-C4'-P energy: -51.499
tors. eta vs tors. theta energy: -108.823
Dist. restrs. and SS energy: 0.721 (S_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: -1328.198749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.198749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.481493 (E_RNA)
where:
Base-Base interactions energy: -958.254
where: short stacking energy: -402.856
Base-Backbone interact. energy: -0.354
local terms energy: -370.873104
where:
bonds (distance) C4'-P energy: -65.407
bonds (distance) P-C4' energy: -62.028
flat angles C4'-P-C4' energy: -80.213
flat angles P-C4'-P energy: -48.131
tors. eta vs tors. theta energy: -115.094
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: 4, replica: 6
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1253.081112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.081112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.509472 (E_RNA)
where:
Base-Base interactions energy: -904.392
where: short stacking energy: -356.472
Base-Backbone interact. energy: 0.350
local terms energy: -356.467607
where:
bonds (distance) C4'-P energy: -66.140
bonds (distance) P-C4' energy: -68.800
flat angles C4'-P-C4' energy: -76.462
flat angles P-C4'-P energy: -49.238
tors. eta vs tors. theta energy: -95.827
Dist. restrs. and SS energy: 7.428 (S_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: 486
Temperature: 1.100000
Total energy: -1253.182593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.182593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.401568 (E_RNA)
where:
Base-Base interactions energy: -895.141
where: short stacking energy: -354.516
Base-Backbone interact. energy: -0.907
local terms energy: -359.353493
where:
bonds (distance) C4'-P energy: -59.845
bonds (distance) P-C4' energy: -63.605
flat angles C4'-P-C4' energy: -77.922
flat angles P-C4'-P energy: -54.641
tors. eta vs tors. theta energy: -103.341
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: 6, replica: 7
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1219.826512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.826512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.511116 (E_RNA)
where:
Base-Base interactions energy: -865.629
where: short stacking energy: -326.867
Base-Backbone interact. energy: 0.473
local terms energy: -358.355198
where:
bonds (distance) C4'-P energy: -60.284
bonds (distance) P-C4' energy: -76.313
flat angles C4'-P-C4' energy: -75.399
flat angles P-C4'-P energy: -53.619
tors. eta vs tors. theta energy: -92.741
Dist. restrs. and SS energy: 3.685 (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: 10
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -1144.647727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.647727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.334403 (E_RNA)
where:
Base-Base interactions energy: -808.576
where: short stacking energy: -325.576
Base-Backbone interact. energy: -1.489
local terms energy: -342.269678
where:
bonds (distance) C4'-P energy: -63.702
bonds (distance) P-C4' energy: -64.019
flat angles C4'-P-C4' energy: -75.422
flat angles P-C4'-P energy: -51.030
tors. eta vs tors. theta energy: -88.096
Dist. restrs. and SS energy: 7.687 (S_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: 486
Temperature: 1.250000
Total energy: -1079.307144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.307144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.281107 (E_RNA)
where:
Base-Base interactions energy: -760.438
where: short stacking energy: -275.649
Base-Backbone interact. energy: -0.614
local terms energy: -324.229692
where:
bonds (distance) C4'-P energy: -56.238
bonds (distance) P-C4' energy: -73.049
flat angles C4'-P-C4' energy: -77.083
flat angles P-C4'-P energy: -46.081
tors. eta vs tors. theta energy: -71.779
Dist. restrs. and SS energy: 5.974 (S_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: 486
Temperature: 1.300000
Total energy: -1082.484668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.484668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.504831 (E_RNA)
where:
Base-Base interactions energy: -757.956
where: short stacking energy: -307.436
Base-Backbone interact. energy: -2.293
local terms energy: -330.255896
where:
bonds (distance) C4'-P energy: -61.905
bonds (distance) P-C4' energy: -58.606
flat angles C4'-P-C4' energy: -71.769
flat angles P-C4'-P energy: -42.569
tors. eta vs tors. theta energy: -95.407
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: 10, replica: 9
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -943.125478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.125478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.648015 (E_RNA)
where:
Base-Base interactions energy: -686.598
where: short stacking energy: -276.273
Base-Backbone interact. energy: 4.450
local terms energy: -276.499692
where:
bonds (distance) C4'-P energy: -42.867
bonds (distance) P-C4' energy: -60.058
flat angles C4'-P-C4' energy: -59.835
flat angles P-C4'-P energy: -42.537
tors. eta vs tors. theta energy: -71.203
Dist. restrs. and SS energy: 15.523 (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: 4
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1369.054077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.054077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.297471 (E_RNA)
where:
Base-Base interactions energy: -987.636
where: short stacking energy: -395.616
Base-Backbone interact. energy: -2.126
local terms energy: -383.536265
where:
bonds (distance) C4'-P energy: -62.933
bonds (distance) P-C4' energy: -73.913
flat angles C4'-P-C4' energy: -78.100
flat angles P-C4'-P energy: -59.397
tors. eta vs tors. theta energy: -109.193
Dist. restrs. and SS energy: 4.243 (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: 8
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1393.659838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.828275 (E_RNA)
where:
Base-Base interactions energy: -996.976
where: short stacking energy: -394.800
Base-Backbone interact. energy: -2.396
local terms energy: -395.456025
where:
bonds (distance) C4'-P energy: -70.538
bonds (distance) P-C4' energy: -74.057
flat angles C4'-P-C4' energy: -80.486
flat angles P-C4'-P energy: -53.388
tors. eta vs tors. theta energy: -116.986
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: 487
Temperature: 1.000000
Total energy: -1319.546010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.546010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.207495 (E_RNA)
where:
Base-Base interactions energy: -941.217
where: short stacking energy: -367.688
Base-Backbone interact. energy: -2.321
local terms energy: -379.669608
where:
bonds (distance) C4'-P energy: -61.211
bonds (distance) P-C4' energy: -70.565
flat angles C4'-P-C4' energy: -83.549
flat angles P-C4'-P energy: -57.907
tors. eta vs tors. theta energy: -106.437
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: 4, replica: 6
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1264.176150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.176150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.667533 (E_RNA)
where:
Base-Base interactions energy: -914.810
where: short stacking energy: -345.996
Base-Backbone interact. energy: -1.057
local terms energy: -352.800263
where:
bonds (distance) C4'-P energy: -65.935
bonds (distance) P-C4' energy: -66.813
flat angles C4'-P-C4' energy: -78.412
flat angles P-C4'-P energy: -44.831
tors. eta vs tors. theta energy: -96.809
Dist. restrs. and SS energy: 4.491 (S_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: 487
Temperature: 1.100000
Total energy: -1247.063167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.063167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.636543 (E_RNA)
where:
Base-Base interactions energy: -889.289
where: short stacking energy: -346.913
Base-Backbone interact. energy: -0.267
local terms energy: -360.081025
where:
bonds (distance) C4'-P energy: -58.112
bonds (distance) P-C4' energy: -61.846
flat angles C4'-P-C4' energy: -83.019
flat angles P-C4'-P energy: -55.196
tors. eta vs tors. theta energy: -101.908
Dist. restrs. and SS energy: 2.573 (S_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: 487
Temperature: 1.150000
Total energy: -1215.627718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.627718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.940335 (E_RNA)
where:
Base-Base interactions energy: -884.993
where: short stacking energy: -347.021
Base-Backbone interact. energy: -1.118
local terms energy: -333.829756
where:
bonds (distance) C4'-P energy: -52.116
bonds (distance) P-C4' energy: -60.119
flat angles C4'-P-C4' energy: -64.527
flat angles P-C4'-P energy: -56.968
tors. eta vs tors. theta energy: -100.099
Dist. restrs. and SS energy: 4.313 (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: 10
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -1162.197360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.197360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.109264 (E_RNA)
where:
Base-Base interactions energy: -859.507
where: short stacking energy: -352.757
Base-Backbone interact. energy: 0.665
local terms energy: -308.267015
where:
bonds (distance) C4'-P energy: -49.144
bonds (distance) P-C4' energy: -66.064
flat angles C4'-P-C4' energy: -63.013
flat angles P-C4'-P energy: -45.257
tors. eta vs tors. theta energy: -84.789
Dist. restrs. and SS energy: 4.912 (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: 1
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -1093.401857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.781297 (E_RNA)
where:
Base-Base interactions energy: -764.674
where: short stacking energy: -327.030
Base-Backbone interact. energy: -1.096
local terms energy: -337.011318
where:
bonds (distance) C4'-P energy: -57.588
bonds (distance) P-C4' energy: -74.233
flat angles C4'-P-C4' energy: -68.391
flat angles P-C4'-P energy: -46.614
tors. eta vs tors. theta energy: -90.185
Dist. restrs. and SS energy: 9.379 (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: 3
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -1074.044937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.044937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.541155 (E_RNA)
where:
Base-Base interactions energy: -785.459
where: short stacking energy: -313.127
Base-Backbone interact. energy: -2.132
local terms energy: -294.950055
where:
bonds (distance) C4'-P energy: -48.164
bonds (distance) P-C4' energy: -52.862
flat angles C4'-P-C4' energy: -69.135
flat angles P-C4'-P energy: -40.668
tors. eta vs tors. theta energy: -84.120
Dist. restrs. and SS energy: 8.496 (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: 9
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -950.291175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.291175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.618438 (E_RNA)
where:
Base-Base interactions energy: -689.770
where: short stacking energy: -256.123
Base-Backbone interact. energy: -0.787
local terms energy: -275.061180
where:
bonds (distance) C4'-P energy: -49.446
bonds (distance) P-C4' energy: -56.288
flat angles C4'-P-C4' energy: -67.140
flat angles P-C4'-P energy: -30.885
tors. eta vs tors. theta energy: -71.302
Dist. restrs. and SS energy: 15.327 (S_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: 488
Temperature: 0.900000
Total energy: -1393.467670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.291427 (E_RNA)
where:
Base-Base interactions energy: -995.677
where: short stacking energy: -418.123
Base-Backbone interact. energy: -2.059
local terms energy: -397.555490
where:
bonds (distance) C4'-P energy: -71.524
bonds (distance) P-C4' energy: -74.800
flat angles C4'-P-C4' energy: -82.724
flat angles P-C4'-P energy: -51.519
tors. eta vs tors. theta energy: -116.988
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: 2, replica: 4
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1361.856529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.856529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.559138 (E_RNA)
where:
Base-Base interactions energy: -967.590
where: short stacking energy: -391.695
Base-Backbone interact. energy: -1.933
local terms energy: -396.035513
where:
bonds (distance) C4'-P energy: -83.775
bonds (distance) P-C4' energy: -65.243
flat angles C4'-P-C4' energy: -84.334
flat angles P-C4'-P energy: -57.903
tors. eta vs tors. theta energy: -104.780
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: 3, replica: 5
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1323.788183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.788183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.259718 (E_RNA)
where:
Base-Base interactions energy: -950.758
where: short stacking energy: -380.618
Base-Backbone interact. energy: -1.704
local terms energy: -372.797571
where:
bonds (distance) C4'-P energy: -66.505
bonds (distance) P-C4' energy: -61.066
flat angles C4'-P-C4' energy: -74.895
flat angles P-C4'-P energy: -56.031
tors. eta vs tors. theta energy: -114.300
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: 4, replica: 6
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1272.812438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.057392 (E_RNA)
where:
Base-Base interactions energy: -910.396
where: short stacking energy: -366.931
Base-Backbone interact. energy: -1.187
local terms energy: -365.474425
where:
bonds (distance) C4'-P energy: -56.563
bonds (distance) P-C4' energy: -75.705
flat angles C4'-P-C4' energy: -83.126
flat angles P-C4'-P energy: -50.049
tors. eta vs tors. theta energy: -100.031
Dist. restrs. and SS energy: 4.245 (S_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: 488
Temperature: 1.100000
Total energy: -1291.304416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.304416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.186722 (E_RNA)
where:
Base-Base interactions energy: -930.025
where: short stacking energy: -369.534
Base-Backbone interact. energy: -1.410
local terms energy: -362.751905
where:
bonds (distance) C4'-P energy: -57.505
bonds (distance) P-C4' energy: -71.451
flat angles C4'-P-C4' energy: -76.223
flat angles P-C4'-P energy: -55.243
tors. eta vs tors. theta energy: -102.331
Dist. restrs. and SS energy: 2.882 (S_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: 488
Temperature: 1.150000
Total energy: -1212.759577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.226279 (E_RNA)
where:
Base-Base interactions energy: -880.382
where: short stacking energy: -345.889
Base-Backbone interact. energy: -1.568
local terms energy: -335.276502
where:
bonds (distance) C4'-P energy: -56.257
bonds (distance) P-C4' energy: -61.547
flat angles C4'-P-C4' energy: -74.081
flat angles P-C4'-P energy: -45.035
tors. eta vs tors. theta energy: -98.356
Dist. restrs. and SS energy: 4.467 (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: 10
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -1164.367489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.367489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.372708 (E_RNA)
where:
Base-Base interactions energy: -828.554
where: short stacking energy: -326.129
Base-Backbone interact. energy: 1.893
local terms energy: -343.711727
where:
bonds (distance) C4'-P energy: -66.094
bonds (distance) P-C4' energy: -66.893
flat angles C4'-P-C4' energy: -66.786
flat angles P-C4'-P energy: -57.368
tors. eta vs tors. theta energy: -86.571
Dist. restrs. and SS energy: 6.005 (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: 1
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -1084.905500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.905500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.224667 (E_RNA)
where:
Base-Base interactions energy: -783.699
where: short stacking energy: -306.485
Base-Backbone interact. energy: -0.706
local terms energy: -308.819927
where:
bonds (distance) C4'-P energy: -65.107
bonds (distance) P-C4' energy: -38.137
flat angles C4'-P-C4' energy: -73.102
flat angles P-C4'-P energy: -53.466
tors. eta vs tors. theta energy: -79.008
Dist. restrs. and SS energy: 8.319 (S_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: 488
Temperature: 1.300000
Total energy: -1096.611335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.611335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.588084 (E_RNA)
where:
Base-Base interactions energy: -780.151
where: short stacking energy: -309.514
Base-Backbone interact. energy: 0.572
local terms energy: -321.008904
where:
bonds (distance) C4'-P energy: -45.364
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -79.603
flat angles P-C4'-P energy: -41.677
tors. eta vs tors. theta energy: -88.903
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: 10, replica: 9
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -951.324749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.324749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.470454 (E_RNA)
where:
Base-Base interactions energy: -677.138
where: short stacking energy: -256.624
Base-Backbone interact. energy: -1.252
local terms energy: -287.080261
where:
bonds (distance) C4'-P energy: -63.623
bonds (distance) P-C4' energy: -54.317
flat angles C4'-P-C4' energy: -59.234
flat angles P-C4'-P energy: -38.141
tors. eta vs tors. theta energy: -71.765
Dist. restrs. and SS energy: 14.146 (S_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: 489
Temperature: 0.900000
Total energy: -1398.281441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.281441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.121740 (E_RNA)
where:
Base-Base interactions energy: -1001.515
where: short stacking energy: -414.897
Base-Backbone interact. energy: -0.314
local terms energy: -397.292735
where:
bonds (distance) C4'-P energy: -71.724
bonds (distance) P-C4' energy: -69.090
flat angles C4'-P-C4' energy: -84.474
flat angles P-C4'-P energy: -60.905
tors. eta vs tors. theta energy: -111.100
Dist. restrs. and SS energy: 0.840 (S_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: 489
Temperature: 0.950000
Total energy: -1363.238127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.238127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.700884 (E_RNA)
where:
Base-Base interactions energy: -983.390
where: short stacking energy: -385.502
Base-Backbone interact. energy: -1.312
local terms energy: -381.999251
where:
bonds (distance) C4'-P energy: -68.147
bonds (distance) P-C4' energy: -64.382
flat angles C4'-P-C4' energy: -84.231
flat angles P-C4'-P energy: -59.943
tors. eta vs tors. theta energy: -105.295
Dist. restrs. and SS energy: 3.463 (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: 5
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1326.328286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.328286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.807669 (E_RNA)
where:
Base-Base interactions energy: -952.652
where: short stacking energy: -397.437
Base-Backbone interact. energy: -1.752
local terms energy: -373.402939
where:
bonds (distance) C4'-P energy: -63.643
bonds (distance) P-C4' energy: -64.852
flat angles C4'-P-C4' energy: -88.900
flat angles P-C4'-P energy: -41.490
tors. eta vs tors. theta energy: -114.517
Dist. restrs. and SS energy: 1.479 (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: 2
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1281.553709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.553709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.424740 (E_RNA)
where:
Base-Base interactions energy: -912.427
where: short stacking energy: -342.424
Base-Backbone interact. energy: -2.774
local terms energy: -369.223608
where:
bonds (distance) C4'-P energy: -59.231
bonds (distance) P-C4' energy: -71.686
flat angles C4'-P-C4' energy: -83.546
flat angles P-C4'-P energy: -58.770
tors. eta vs tors. theta energy: -95.990
Dist. restrs. and SS energy: 2.871 (S_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: 489
Temperature: 1.100000
Total energy: -1211.594656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.594656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.302520 (E_RNA)
where:
Base-Base interactions energy: -865.061
where: short stacking energy: -329.795
Base-Backbone interact. energy: -0.904
local terms energy: -350.337259
where:
bonds (distance) C4'-P energy: -65.436
bonds (distance) P-C4' energy: -64.128
flat angles C4'-P-C4' energy: -71.013
flat angles P-C4'-P energy: -51.849
tors. eta vs tors. theta energy: -97.912
Dist. restrs. and SS energy: 4.708 (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: 7
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -1189.370996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.370996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.784427 (E_RNA)
where:
Base-Base interactions energy: -861.412
where: short stacking energy: -345.119
Base-Backbone interact. energy: 1.464
local terms energy: -332.836994
where:
bonds (distance) C4'-P energy: -63.874
bonds (distance) P-C4' energy: -58.816
flat angles C4'-P-C4' energy: -66.975
flat angles P-C4'-P energy: -48.429
tors. eta vs tors. theta energy: -94.742
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: 7, replica: 10
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -1179.849561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.849561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.668786 (E_RNA)
where:
Base-Base interactions energy: -861.551
where: short stacking energy: -328.807
Base-Backbone interact. energy: 1.897
local terms energy: -331.014670
where:
bonds (distance) C4'-P energy: -57.336
bonds (distance) P-C4' energy: -53.219
flat angles C4'-P-C4' energy: -80.504
flat angles P-C4'-P energy: -41.413
tors. eta vs tors. theta energy: -98.543
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: 8, replica: 3
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -1114.174710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.174710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.280275 (E_RNA)
where:
Base-Base interactions energy: -831.743
where: short stacking energy: -312.293
Base-Backbone interact. energy: 3.034
local terms energy: -290.571447
where:
bonds (distance) C4'-P energy: -48.318
bonds (distance) P-C4' energy: -69.651
flat angles C4'-P-C4' energy: -59.696
flat angles P-C4'-P energy: -35.000
tors. eta vs tors. theta energy: -77.907
Dist. restrs. and SS energy: 5.106 (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: 1
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -1019.082339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.082339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.614721 (E_RNA)
where:
Base-Base interactions energy: -731.447
where: short stacking energy: -277.949
Base-Backbone interact. energy: 0.776
local terms energy: -305.944003
where:
bonds (distance) C4'-P energy: -65.781
bonds (distance) P-C4' energy: -56.357
flat angles C4'-P-C4' energy: -65.385
flat angles P-C4'-P energy: -40.661
tors. eta vs tors. theta energy: -77.760
Dist. restrs. and SS energy: 17.532 (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: 9
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -958.538583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.538583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.910643 (E_RNA)
where:
Base-Base interactions energy: -695.439
where: short stacking energy: -254.272
Base-Backbone interact. energy: 10.300
local terms energy: -289.772298
where:
bonds (distance) C4'-P energy: -65.921
bonds (distance) P-C4' energy: -57.278
flat angles C4'-P-C4' energy: -73.817
flat angles P-C4'-P energy: -39.515
tors. eta vs tors. theta energy: -53.241
Dist. restrs. and SS energy: 16.372 (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: 8
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1408.659633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.659633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.269065 (E_RNA)
where:
Base-Base interactions energy: -1013.740
where: short stacking energy: -418.346
Base-Backbone interact. energy: 2.410
local terms energy: -398.939085
where:
bonds (distance) C4'-P energy: -74.472
bonds (distance) P-C4' energy: -76.845
flat angles C4'-P-C4' energy: -84.571
flat angles P-C4'-P energy: -51.576
tors. eta vs tors. theta energy: -111.475
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: 2, replica: 4
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1359.664402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.664402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.551345 (E_RNA)
where:
Base-Base interactions energy: -977.053
where: short stacking energy: -395.916
Base-Backbone interact. energy: -0.689
local terms energy: -385.810207
where:
bonds (distance) C4'-P energy: -62.823
bonds (distance) P-C4' energy: -66.052
flat angles C4'-P-C4' energy: -85.088
flat angles P-C4'-P energy: -60.542
tors. eta vs tors. theta energy: -111.306
Dist. restrs. and SS energy: 3.887 (S_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: 490
Temperature: 1.000000
Total energy: -1311.184541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.184541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.749020 (E_RNA)
where:
Base-Base interactions energy: -931.983
where: short stacking energy: -381.005
Base-Backbone interact. energy: -1.016
local terms energy: -380.749791
where:
bonds (distance) C4'-P energy: -72.077
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -77.415
flat angles P-C4'-P energy: -54.803
tors. eta vs tors. theta energy: -112.896
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: 4, replica: 5
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1301.237193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.237193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.896108 (E_RNA)
where:
Base-Base interactions energy: -922.280
where: short stacking energy: -367.084
Base-Backbone interact. energy: -0.631
local terms energy: -379.984866
where:
bonds (distance) C4'-P energy: -71.704
bonds (distance) P-C4' energy: -62.697
flat angles C4'-P-C4' energy: -85.490
flat angles P-C4'-P energy: -52.142
tors. eta vs tors. theta energy: -107.952
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: 5, replica: 6
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1237.878351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.878351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.914331 (E_RNA)
where:
Base-Base interactions energy: -882.401
where: short stacking energy: -349.836
Base-Backbone interact. energy: -0.008
local terms energy: -362.505270
where:
bonds (distance) C4'-P energy: -57.698
bonds (distance) P-C4' energy: -82.804
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -51.595
tors. eta vs tors. theta energy: -95.698
Dist. restrs. and SS energy: 7.036 (S_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: 490
Temperature: 1.150000
Total energy: -1226.590932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.590932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.327580 (E_RNA)
where:
Base-Base interactions energy: -872.018
where: short stacking energy: -333.117
Base-Backbone interact. energy: 2.010
local terms energy: -359.319268
where:
bonds (distance) C4'-P energy: -60.451
bonds (distance) P-C4' energy: -73.193
flat angles C4'-P-C4' energy: -82.278
flat angles P-C4'-P energy: -48.351
tors. eta vs tors. theta energy: -95.047
Dist. restrs. and SS energy: 2.737 (S_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: 490
Temperature: 1.200000
Total energy: -1146.770256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.770256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.886370 (E_RNA)
where:
Base-Base interactions energy: -843.471
where: short stacking energy: -322.728
Base-Backbone interact. energy: 1.498
local terms energy: -306.912808
where:
bonds (distance) C4'-P energy: -71.383
bonds (distance) P-C4' energy: -53.625
flat angles C4'-P-C4' energy: -68.845
flat angles P-C4'-P energy: -37.921
tors. eta vs tors. theta energy: -75.138
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: 8, replica: 10
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -1142.946385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.946385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.715046 (E_RNA)
where:
Base-Base interactions energy: -832.944
where: short stacking energy: -335.428
Base-Backbone interact. energy: 5.326
local terms energy: -320.096587
where:
bonds (distance) C4'-P energy: -57.149
bonds (distance) P-C4' energy: -52.137
flat angles C4'-P-C4' energy: -71.531
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -92.999
Dist. restrs. and SS energy: 4.769 (S_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: 490
Temperature: 1.300000
Total energy: -1031.009233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.009233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.435384 (E_RNA)
where:
Base-Base interactions energy: -767.147
where: short stacking energy: -297.730
Base-Backbone interact. energy: 0.557
local terms energy: -271.844754
where:
bonds (distance) C4'-P energy: -36.733
bonds (distance) P-C4' energy: -54.135
flat angles C4'-P-C4' energy: -65.372
flat angles P-C4'-P energy: -36.790
tors. eta vs tors. theta energy: -78.814
Dist. restrs. and SS energy: 7.426 (S_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: 490
Temperature: 1.350000
Total energy: -931.186862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.186862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.939059 (E_RNA)
where:
Base-Base interactions energy: -679.241
where: short stacking energy: -253.677
Base-Backbone interact. energy: 6.847
local terms energy: -271.545399
where:
bonds (distance) C4'-P energy: -63.866
bonds (distance) P-C4' energy: -49.263
flat angles C4'-P-C4' energy: -56.775
flat angles P-C4'-P energy: -41.775
tors. eta vs tors. theta energy: -59.866
Dist. restrs. and SS energy: 12.752 (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: 491
Temperature: 0.900000
Total energy: -1414.653119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.653119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.307001 (E_RNA)
where:
Base-Base interactions energy: -1023.419
where: short stacking energy: -418.592
Base-Backbone interact. energy: 0.486
local terms energy: -393.373466
where:
bonds (distance) C4'-P energy: -76.699
bonds (distance) P-C4' energy: -64.196
flat angles C4'-P-C4' energy: -82.206
flat angles P-C4'-P energy: -59.871
tors. eta vs tors. theta energy: -110.400
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: 2, replica: 4
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1358.047981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.047981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.522869 (E_RNA)
where:
Base-Base interactions energy: -951.907
where: short stacking energy: -384.546
Base-Backbone interact. energy: -1.363
local terms energy: -407.252422
where:
bonds (distance) C4'-P energy: -76.212
bonds (distance) P-C4' energy: -74.864
flat angles C4'-P-C4' energy: -89.342
flat angles P-C4'-P energy: -59.894
tors. eta vs tors. theta energy: -106.941
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: 3, replica: 2
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1322.877140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.960356 (E_RNA)
where:
Base-Base interactions energy: -944.943
where: short stacking energy: -388.811
Base-Backbone interact. energy: -0.328
local terms energy: -379.689187
where:
bonds (distance) C4'-P energy: -66.481
bonds (distance) P-C4' energy: -71.474
flat angles C4'-P-C4' energy: -77.521
flat angles P-C4'-P energy: -57.958
tors. eta vs tors. theta energy: -106.255
Dist. restrs. and SS energy: 2.083 (S_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: -1302.095614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.095614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.438645 (E_RNA)
where:
Base-Base interactions energy: -927.115
where: short stacking energy: -389.545
Base-Backbone interact. energy: -0.420
local terms energy: -378.903754
where:
bonds (distance) C4'-P energy: -69.164
bonds (distance) P-C4' energy: -66.429
flat angles C4'-P-C4' energy: -76.065
flat angles P-C4'-P energy: -60.192
tors. eta vs tors. theta energy: -107.053
Dist. restrs. and SS energy: 4.343 (S_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: 491
Temperature: 1.100000
Total energy: -1246.780108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.780108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.859266 (E_RNA)
where:
Base-Base interactions energy: -888.794
where: short stacking energy: -343.986
Base-Backbone interact. energy: -1.438
local terms energy: -360.627244
where:
bonds (distance) C4'-P energy: -64.938
bonds (distance) P-C4' energy: -73.085
flat angles C4'-P-C4' energy: -77.961
flat angles P-C4'-P energy: -49.642
tors. eta vs tors. theta energy: -95.000
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: 6, replica: 3
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -1154.831259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.005836 (E_RNA)
where:
Base-Base interactions energy: -853.401
where: short stacking energy: -335.657
Base-Backbone interact. energy: -1.819
local terms energy: -301.785544
where:
bonds (distance) C4'-P energy: -48.709
bonds (distance) P-C4' energy: -57.630
flat angles C4'-P-C4' energy: -66.130
flat angles P-C4'-P energy: -42.530
tors. eta vs tors. theta energy: -86.787
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: 7
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -1221.818619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.818619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.821778 (E_RNA)
where:
Base-Base interactions energy: -884.753
where: short stacking energy: -354.745
Base-Backbone interact. energy: 3.918
local terms energy: -342.987099
where:
bonds (distance) C4'-P energy: -64.186
bonds (distance) P-C4' energy: -57.822
flat angles C4'-P-C4' energy: -69.026
flat angles P-C4'-P energy: -48.637
tors. eta vs tors. theta energy: -103.315
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: 8, replica: 10
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -1144.023425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.023425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.498517 (E_RNA)
where:
Base-Base interactions energy: -831.060
where: short stacking energy: -309.412
Base-Backbone interact. energy: -0.756
local terms energy: -314.682539
where:
bonds (distance) C4'-P energy: -56.783
bonds (distance) P-C4' energy: -69.363
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -34.040
tors. eta vs tors. theta energy: -86.234
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: 9, replica: 1
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -1061.745889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.564621 (E_RNA)
where:
Base-Base interactions energy: -777.084
where: short stacking energy: -314.242
Base-Backbone interact. energy: -0.500
local terms energy: -295.980664
where:
bonds (distance) C4'-P energy: -55.127
bonds (distance) P-C4' energy: -65.274
flat angles C4'-P-C4' energy: -62.477
flat angles P-C4'-P energy: -29.038
tors. eta vs tors. theta energy: -84.064
Dist. restrs. and SS energy: 11.819 (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: 9
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -949.912291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.912291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.179411 (E_RNA)
where:
Base-Base interactions energy: -685.988
where: short stacking energy: -255.700
Base-Backbone interact. energy: 1.726
local terms energy: -280.917665
where:
bonds (distance) C4'-P energy: -49.931
bonds (distance) P-C4' energy: -71.993
flat angles C4'-P-C4' energy: -51.512
flat angles P-C4'-P energy: -42.080
tors. eta vs tors. theta energy: -65.402
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: 1, replica: 8
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1388.917762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.917762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.755767 (E_RNA)
where:
Base-Base interactions energy: -1004.066
where: short stacking energy: -398.165
Base-Backbone interact. energy: 4.588
local terms energy: -392.277281
where:
bonds (distance) C4'-P energy: -68.257
bonds (distance) P-C4' energy: -60.711
flat angles C4'-P-C4' energy: -89.286
flat angles P-C4'-P energy: -60.772
tors. eta vs tors. theta energy: -113.251
Dist. restrs. and SS energy: 2.838 (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: 4
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1354.267688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.267688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.500521 (E_RNA)
where:
Base-Base interactions energy: -976.100
where: short stacking energy: -391.519
Base-Backbone interact. energy: 0.073
local terms energy: -383.473752
where:
bonds (distance) C4'-P energy: -60.735
bonds (distance) P-C4' energy: -71.639
flat angles C4'-P-C4' energy: -85.179
flat angles P-C4'-P energy: -57.058
tors. eta vs tors. theta energy: -108.863
Dist. restrs. and SS energy: 5.233 (S_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: 492
Temperature: 1.000000
Total energy: -1342.569661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.569661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.509547 (E_RNA)
where:
Base-Base interactions energy: -974.441
where: short stacking energy: -390.629
Base-Backbone interact. energy: -1.305
local terms energy: -368.764178
where:
bonds (distance) C4'-P energy: -72.299
bonds (distance) P-C4' energy: -59.981
flat angles C4'-P-C4' energy: -76.400
flat angles P-C4'-P energy: -52.394
tors. eta vs tors. theta energy: -107.691
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: 2
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -1288.171438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.171438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.531486 (E_RNA)
where:
Base-Base interactions energy: -931.734
where: short stacking energy: -384.815
Base-Backbone interact. energy: -1.596
local terms energy: -357.201104
where:
bonds (distance) C4'-P energy: -58.546
bonds (distance) P-C4' energy: -63.045
flat angles C4'-P-C4' energy: -73.149
flat angles P-C4'-P energy: -59.778
tors. eta vs tors. theta energy: -102.683
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: 5, replica: 6
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -1215.490221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.490221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.574690 (E_RNA)
where:
Base-Base interactions energy: -865.127
where: short stacking energy: -340.242
Base-Backbone interact. energy: -1.169
local terms energy: -354.279415
where:
bonds (distance) C4'-P energy: -64.548
bonds (distance) P-C4' energy: -72.156
flat angles C4'-P-C4' energy: -74.525
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -96.783
Dist. restrs. and SS energy: 5.084 (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: 3
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -1190.225008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.225008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.574969 (E_RNA)
where:
Base-Base interactions energy: -862.171
where: short stacking energy: -341.285
Base-Backbone interact. energy: -1.168
local terms energy: -329.235977
where:
bonds (distance) C4'-P energy: -62.817
bonds (distance) P-C4' energy: -68.578
flat angles C4'-P-C4' energy: -71.382
flat angles P-C4'-P energy: -40.178
tors. eta vs tors. theta energy: -86.282
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: 7, replica: 7
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -1217.942239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.942239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.554948 (E_RNA)
where:
Base-Base interactions energy: -880.482
where: short stacking energy: -341.041
Base-Backbone interact. energy: -1.215
local terms energy: -337.858648
where:
bonds (distance) C4'-P energy: -57.730
bonds (distance) P-C4' energy: -68.003
flat angles C4'-P-C4' energy: -75.159
flat angles P-C4'-P energy: -39.769
tors. eta vs tors. theta energy: -97.197
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: 8, replica: 10
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -1166.076149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.076149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.922563 (E_RNA)
where:
Base-Base interactions energy: -855.026
where: short stacking energy: -344.223
Base-Backbone interact. energy: -1.014
local terms energy: -315.882690
where:
bonds (distance) C4'-P energy: -50.354
bonds (distance) P-C4' energy: -67.968
flat angles C4'-P-C4' energy: -69.421
flat angles P-C4'-P energy: -41.175
tors. eta vs tors. theta energy: -86.965
Dist. restrs. and SS energy: 5.846 (S_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: 492
Temperature: 1.300000
Total energy: -936.061353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.061353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.623748 (E_RNA)
where:
Base-Base interactions energy: -653.079
where: short stacking energy: -229.593
Base-Backbone interact. energy: -1.592
local terms energy: -290.953215
where:
bonds (distance) C4'-P energy: -65.920
bonds (distance) P-C4' energy: -64.862
flat angles C4'-P-C4' energy: -65.541
flat angles P-C4'-P energy: -43.490
tors. eta vs tors. theta energy: -51.140
Dist. restrs. and SS energy: 9.562 (S_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: 492
Temperature: 1.350000
Total energy: -1024.936895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.936895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.927756 (E_RNA)
where:
Base-Base interactions energy: -757.549
where: short stacking energy: -293.576
Base-Backbone interact. energy: 1.133
local terms energy: -276.512257
where:
bonds (distance) C4'-P energy: -49.133
bonds (distance) P-C4' energy: -56.970
flat angles C4'-P-C4' energy: -60.475
flat angles P-C4'-P energy: -31.278
tors. eta vs tors. theta energy: -78.656
Dist. restrs. and SS energy: 7.991 (S_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: 493
Temperature: 0.900000
Total energy: -1386.923420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.923420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.893148 (E_RNA)
where:
Base-Base interactions energy: -991.607
where: short stacking energy: -416.677
Base-Backbone interact. energy: 0.272
local terms energy: -396.558645
where:
bonds (distance) C4'-P energy: -80.185
bonds (distance) P-C4' energy: -68.537
flat angles C4'-P-C4' energy: -85.331
flat angles P-C4'-P energy: -49.474
tors. eta vs tors. theta energy: -113.031
Dist. restrs. and SS energy: 0.970 (S_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: 493
Temperature: 0.950000
Total energy: -1354.698341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.698341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.962117 (E_RNA)
where:
Base-Base interactions energy: -965.741
where: short stacking energy: -401.591
Base-Backbone interact. energy: -0.131
local terms energy: -390.090639
where:
bonds (distance) C4'-P energy: -64.106
bonds (distance) P-C4' energy: -77.768
flat angles C4'-P-C4' energy: -78.401
flat angles P-C4'-P energy: -58.316
tors. eta vs tors. theta energy: -111.500
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: 4
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -1322.402923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.402923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.784426 (E_RNA)
where:
Base-Base interactions energy: -942.162
where: short stacking energy: -382.300
Base-Backbone interact. energy: 5.396
local terms energy: -390.017737
where:
bonds (distance) C4'-P energy: -71.584
bonds (distance) P-C4' energy: -70.335
flat angles C4'-P-C4' energy: -79.058
flat angles P-C4'-P energy: -62.070
tors. eta vs tors. theta energy: -106.970
Dist. restrs. and SS energy: 4.382 (S_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: 493
Temperature: 1.050000
Total energy: -1304.591739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.591739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.285751 (E_RNA)
where:
Base-Base interactions energy: -934.225
where: short stacking energy: -370.875
Base-Backbone interact. energy: 0.654
local terms energy: -373.714956
where:
bonds (distance) C4'-P energy: -70.818
bonds (distance) P-C4' energy: -68.110
flat angles C4'-P-C4' energy: -70.047
flat angles P-C4'-P energy: -56.601
tors. eta vs tors. theta energy: -108.140
Dist. restrs. and SS energy: 2.694 (S_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: 493
Temperature: 1.100000
Total energy: -1229.774068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.774068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.364957 (E_RNA)
where:
Base-Base interactions energy: -872.373
where: short stacking energy: -335.614
Base-Backbone interact. energy: -1.058
local terms energy: -361.933944
where:
bonds (distance) C4'-P energy: -63.173
bonds (distance) P-C4' energy: -76.261
flat angles C4'-P-C4' energy: -75.040
flat angles P-C4'-P energy: -52.231
tors. eta vs tors. theta energy: -95.229
Dist. restrs. and SS energy: 5.591 (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: 7
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -1214.052150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.052150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.525259 (E_RNA)
where:
Base-Base interactions energy: -900.636
where: short stacking energy: -351.783
Base-Backbone interact. energy: -0.387
local terms energy: -315.502105
where:
bonds (distance) C4'-P energy: -43.817
bonds (distance) P-C4' energy: -54.922
flat angles C4'-P-C4' energy: -66.175
flat angles P-C4'-P energy: -50.923
tors. eta vs tors. theta energy: -99.665
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: 7, replica: 3
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -1156.761451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.761451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.699026 (E_RNA)
where:
Base-Base interactions energy: -841.573
where: short stacking energy: -325.061
Base-Backbone interact. energy: -1.088
local terms energy: -319.038058
where:
bonds (distance) C4'-P energy: -67.845
bonds (distance) P-C4' energy: -62.055
flat angles C4'-P-C4' energy: -67.333
flat angles P-C4'-P energy: -45.586
tors. eta vs tors. theta energy: -76.219
Dist. restrs. and SS energy: 4.938 (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: 493
Temperature: 1.250000
Total energy: -1125.039481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.039481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.974930 (E_RNA)
where:
Base-Base interactions energy: -812.909
where: short stacking energy: -323.757
Base-Backbone interact. energy: -0.275
local terms energy: -323.791424
where:
bonds (distance) C4'-P energy: -51.246
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -71.170
flat angles P-C4'-P energy: -45.318
tors. eta vs tors. theta energy: -89.811
Dist. restrs. and SS energy: 11.935 (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: 9
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -965.826939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.826939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.301058 (E_RNA)
where:
Base-Base interactions energy: -711.527
where: short stacking energy: -285.094
Base-Backbone interact. energy: -1.471
local terms energy: -270.303450
where:
bonds (distance) C4'-P energy: -43.262
bonds (distance) P-C4' energy: -43.836
flat angles C4'-P-C4' energy: -64.224
flat angles P-C4'-P energy: -44.908
tors. eta vs tors. theta energy: -74.073
Dist. restrs. and SS energy: 17.474 (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: 493
Temperature: 1.350000
Total energy: -997.021703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.021703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.478392 (E_RNA)
where:
Base-Base interactions energy: -695.692
where: short stacking energy: -260.112
Base-Backbone interact. energy: -0.906
local terms energy: -309.880558
where:
bonds (distance) C4'-P energy: -63.117
bonds (distance) P-C4' energy: -56.837
flat angles C4'-P-C4' energy: -77.002
flat angles P-C4'-P energy: -41.041
tors. eta vs tors. theta energy: -71.883
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: 5
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1373.071443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.071443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.837059 (E_RNA)
where:
Base-Base interactions energy: -988.071
where: short stacking energy: -404.537
Base-Backbone interact. energy: 2.446
local terms energy: -389.212143
where:
bonds (distance) C4'-P energy: -66.049
bonds (distance) P-C4' energy: -71.602
flat angles C4'-P-C4' energy: -84.901
flat angles P-C4'-P energy: -50.637
tors. eta vs tors. theta energy: -116.023
Dist. restrs. and SS energy: 1.766 (S_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: 494
Temperature: 0.950000
Total energy: -1362.273925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.135493 (E_RNA)
where:
Base-Base interactions energy: -979.026
where: short stacking energy: -396.908
Base-Backbone interact. energy: -1.606
local terms energy: -385.503509
where:
bonds (distance) C4'-P energy: -69.057
bonds (distance) P-C4' energy: -73.443
flat angles C4'-P-C4' energy: -80.760
flat angles P-C4'-P energy: -52.912
tors. eta vs tors. theta energy: -109.332
Dist. restrs. and SS energy: 3.862 (S_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: 494
Temperature: 1.000000
Total energy: -1321.709548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.709548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.246475 (E_RNA)
where:
Base-Base interactions energy: -943.199
where: short stacking energy: -367.772
Base-Backbone interact. energy: -0.577
local terms energy: -379.470429
where:
bonds (distance) C4'-P energy: -66.971
bonds (distance) P-C4' energy: -70.743
flat angles C4'-P-C4' energy: -81.060
flat angles P-C4'-P energy: -53.378
tors. eta vs tors. theta energy: -107.318
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: 4, replica: 4
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -1300.488131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.488131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.616407 (E_RNA)
where:
Base-Base interactions energy: -948.732
where: short stacking energy: -367.487
Base-Backbone interact. energy: -1.923
local terms energy: -353.961804
where:
bonds (distance) C4'-P energy: -51.944
bonds (distance) P-C4' energy: -61.081
flat angles C4'-P-C4' energy: -73.039
flat angles P-C4'-P energy: -56.563
tors. eta vs tors. theta energy: -111.335
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: 5, replica: 6
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -1247.689781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.689781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.861937 (E_RNA)
where:
Base-Base interactions energy: -910.856
where: short stacking energy: -364.649
Base-Backbone interact. energy: -0.740
local terms energy: -342.265799
where:
bonds (distance) C4'-P energy: -76.062
bonds (distance) P-C4' energy: -59.528
flat angles C4'-P-C4' energy: -70.592
flat angles P-C4'-P energy: -44.067
tors. eta vs tors. theta energy: -92.017
Dist. restrs. and SS energy: 6.172 (S_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: 494
Temperature: 1.150000
Total energy: -1215.042045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.042045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.428893 (E_RNA)
where:
Base-Base interactions energy: -903.001
where: short stacking energy: -359.773
Base-Backbone interact. energy: 0.180
local terms energy: -316.607523
where:
bonds (distance) C4'-P energy: -50.606
bonds (distance) P-C4' energy: -56.480
flat angles C4'-P-C4' energy: -68.062
flat angles P-C4'-P energy: -44.470
tors. eta vs tors. theta energy: -96.989
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: 7, replica: 10
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -1186.700838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.700838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.723519 (E_RNA)
where:
Base-Base interactions energy: -862.249
where: short stacking energy: -335.680
Base-Backbone interact. energy: -1.516
local terms energy: -327.958602
where:
bonds (distance) C4'-P energy: -53.490
bonds (distance) P-C4' energy: -61.449
flat angles C4'-P-C4' energy: -68.114
flat angles P-C4'-P energy: -47.014
tors. eta vs tors. theta energy: -97.892
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: 8, replica: 3
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -1131.220222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.220222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.272670 (E_RNA)
where:
Base-Base interactions energy: -833.004
where: short stacking energy: -331.760
Base-Backbone interact. energy: -2.610
local terms energy: -301.659106
where:
bonds (distance) C4'-P energy: -63.112
bonds (distance) P-C4' energy: -61.900
flat angles C4'-P-C4' energy: -60.920
flat angles P-C4'-P energy: -33.386
tors. eta vs tors. theta energy: -82.341
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: 494
Temperature: 1.300000
Total energy: -1027.092679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.092679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.697306 (E_RNA)
where:
Base-Base interactions energy: -738.793
where: short stacking energy: -274.758
Base-Backbone interact. energy: -1.087
local terms energy: -295.817297
where:
bonds (distance) C4'-P energy: -50.762
bonds (distance) P-C4' energy: -63.558
flat angles C4'-P-C4' energy: -57.999
flat angles P-C4'-P energy: -44.419
tors. eta vs tors. theta energy: -79.080
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: 10, replica: 9
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -959.137096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.137096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.150290 (E_RNA)
where:
Base-Base interactions energy: -695.127
where: short stacking energy: -274.987
Base-Backbone interact. energy: -2.592
local terms energy: -273.431590
where:
bonds (distance) C4'-P energy: -43.817
bonds (distance) P-C4' energy: -47.907
flat angles C4'-P-C4' energy: -68.560
flat angles P-C4'-P energy: -40.159
tors. eta vs tors. theta energy: -72.989
Dist. restrs. and SS energy: 12.013 (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: 5
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1379.859638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.859638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.919478 (E_RNA)
where:
Base-Base interactions energy: -986.119
where: short stacking energy: -399.924
Base-Backbone interact. energy: -1.071
local terms energy: -394.730232
where:
bonds (distance) C4'-P energy: -73.712
bonds (distance) P-C4' energy: -68.037
flat angles C4'-P-C4' energy: -86.350
flat angles P-C4'-P energy: -54.671
tors. eta vs tors. theta energy: -111.960
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: 2, replica: 8
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1376.006466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.006466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.141963 (E_RNA)
where:
Base-Base interactions energy: -984.600
where: short stacking energy: -396.860
Base-Backbone interact. energy: -1.093
local terms energy: -391.449385
where:
bonds (distance) C4'-P energy: -70.947
bonds (distance) P-C4' energy: -75.262
flat angles C4'-P-C4' energy: -82.194
flat angles P-C4'-P energy: -51.922
tors. eta vs tors. theta energy: -111.125
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: 3, replica: 2
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -1320.401569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.401569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.319421 (E_RNA)
where:
Base-Base interactions energy: -931.222
where: short stacking energy: -371.148
Base-Backbone interact. energy: -0.948
local terms energy: -390.149951
where:
bonds (distance) C4'-P energy: -75.985
bonds (distance) P-C4' energy: -78.396
flat angles C4'-P-C4' energy: -82.888
flat angles P-C4'-P energy: -47.149
tors. eta vs tors. theta energy: -105.731
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: 4, replica: 4
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -1288.152287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.152287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.216737 (E_RNA)
where:
Base-Base interactions energy: -934.057
where: short stacking energy: -371.542
Base-Backbone interact. energy: -1.670
local terms energy: -355.489842
where:
bonds (distance) C4'-P energy: -66.101
bonds (distance) P-C4' energy: -59.768
flat angles C4'-P-C4' energy: -77.355
flat angles P-C4'-P energy: -50.463
tors. eta vs tors. theta energy: -101.802
Dist. restrs. and SS energy: 3.064 (S_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: 495
Temperature: 1.100000
Total energy: -1240.717003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.717003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.983278 (E_RNA)
where:
Base-Base interactions energy: -895.816
where: short stacking energy: -353.867
Base-Backbone interact. energy: -1.357
local terms energy: -348.810515
where:
bonds (distance) C4'-P energy: -63.268
bonds (distance) P-C4' energy: -61.101
flat angles C4'-P-C4' energy: -78.259
flat angles P-C4'-P energy: -43.141
tors. eta vs tors. theta energy: -103.042
Dist. restrs. and SS energy: 5.266 (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: 495
Temperature: 1.150000
Total energy: -1245.069718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.069718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.150612 (E_RNA)
where:
Base-Base interactions energy: -896.788
where: short stacking energy: -352.040
Base-Backbone interact. energy: -1.111
local terms energy: -355.252023
where:
bonds (distance) C4'-P energy: -68.646
bonds (distance) P-C4' energy: -64.553
flat angles C4'-P-C4' energy: -76.955
flat angles P-C4'-P energy: -50.251
tors. eta vs tors. theta energy: -94.847
Dist. restrs. and SS energy: 8.081 (S_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: 495
Temperature: 1.200000
Total energy: -1167.583188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.583188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.388956 (E_RNA)
where:
Base-Base interactions energy: -841.319
where: short stacking energy: -325.340
Base-Backbone interact. energy: -0.471
local terms energy: -331.598923
where:
bonds (distance) C4'-P energy: -59.526
bonds (distance) P-C4' energy: -62.941
flat angles C4'-P-C4' energy: -63.832
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -99.661
Dist. restrs. and SS energy: 5.806 (S_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: 495
Temperature: 1.250000
Total energy: -1095.173845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.173845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.838203 (E_RNA)
where:
Base-Base interactions energy: -814.345
where: short stacking energy: -307.956
Base-Backbone interact. energy: -0.960
local terms energy: -283.533063
where:
bonds (distance) C4'-P energy: -56.716
bonds (distance) P-C4' energy: -48.111
flat angles C4'-P-C4' energy: -62.992
flat angles P-C4'-P energy: -29.678
tors. eta vs tors. theta energy: -86.035
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: 9, replica: 1
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -1044.602772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.837515 (E_RNA)
where:
Base-Base interactions energy: -774.078
where: short stacking energy: -291.277
Base-Backbone interact. energy: 0.239
local terms energy: -279.998345
where:
bonds (distance) C4'-P energy: -44.567
bonds (distance) P-C4' energy: -61.842
flat angles C4'-P-C4' energy: -58.048
flat angles P-C4'-P energy: -38.368
tors. eta vs tors. theta energy: -77.174
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: 10, replica: 9
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -950.963867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.963867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.306776 (E_RNA)
where:
Base-Base interactions energy: -712.706
where: short stacking energy: -265.215
Base-Backbone interact. energy: -0.837
local terms energy: -250.763619
where:
bonds (distance) C4'-P energy: -42.163
bonds (distance) P-C4' energy: -60.738
flat angles C4'-P-C4' energy: -57.810
flat angles P-C4'-P energy: -30.268
tors. eta vs tors. theta energy: -59.786
Dist. restrs. and SS energy: 13.343 (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: 8
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1395.233055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.288059 (E_RNA)
where:
Base-Base interactions energy: -1008.168
where: short stacking energy: -404.786
Base-Backbone interact. energy: -0.002
local terms energy: -388.118430
where:
bonds (distance) C4'-P energy: -70.340
bonds (distance) P-C4' energy: -71.760
flat angles C4'-P-C4' energy: -82.355
flat angles P-C4'-P energy: -49.942
tors. eta vs tors. theta energy: -113.721
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: 2, replica: 5
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1353.099221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.099221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.909009 (E_RNA)
where:
Base-Base interactions energy: -963.646
where: short stacking energy: -388.399
Base-Backbone interact. energy: -2.238
local terms energy: -389.024424
where:
bonds (distance) C4'-P energy: -70.553
bonds (distance) P-C4' energy: -76.469
flat angles C4'-P-C4' energy: -81.087
flat angles P-C4'-P energy: -49.114
tors. eta vs tors. theta energy: -111.801
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: 3, replica: 2
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -1323.674485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.674485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.405566 (E_RNA)
where:
Base-Base interactions energy: -949.042
where: short stacking energy: -392.499
Base-Backbone interact. energy: -1.240
local terms energy: -375.123887
where:
bonds (distance) C4'-P energy: -58.918
bonds (distance) P-C4' energy: -70.299
flat angles C4'-P-C4' energy: -78.045
flat angles P-C4'-P energy: -54.609
tors. eta vs tors. theta energy: -113.253
Dist. restrs. and SS energy: 1.731 (S_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: 496
Temperature: 1.050000
Total energy: -1310.671232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.671232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.218429 (E_RNA)
where:
Base-Base interactions energy: -950.283
where: short stacking energy: -372.725
Base-Backbone interact. energy: -2.029
local terms energy: -361.906207
where:
bonds (distance) C4'-P energy: -60.168
bonds (distance) P-C4' energy: -54.261
flat angles C4'-P-C4' energy: -81.974
flat angles P-C4'-P energy: -59.099
tors. eta vs tors. theta energy: -106.404
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: 5, replica: 6
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -1229.517051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.517051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.899100 (E_RNA)
where:
Base-Base interactions energy: -877.923
where: short stacking energy: -338.265
Base-Backbone interact. energy: -0.859
local terms energy: -356.117324
where:
bonds (distance) C4'-P energy: -68.390
bonds (distance) P-C4' energy: -65.594
flat angles C4'-P-C4' energy: -83.834
flat angles P-C4'-P energy: -41.750
tors. eta vs tors. theta energy: -96.549
Dist. restrs. and SS energy: 5.382 (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: 10
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -1219.938245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.938245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.912677 (E_RNA)
where:
Base-Base interactions energy: -881.988
where: short stacking energy: -355.826
Base-Backbone interact. energy: -0.261
local terms energy: -342.664054
where:
bonds (distance) C4'-P energy: -62.498
bonds (distance) P-C4' energy: -64.512
flat angles C4'-P-C4' energy: -66.396
flat angles P-C4'-P energy: -51.082
tors. eta vs tors. theta energy: -98.176
Dist. restrs. and SS energy: 4.974 (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: 7
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -1161.366812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.366812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.577341 (E_RNA)
where:
Base-Base interactions energy: -839.641
where: short stacking energy: -318.860
Base-Backbone interact. energy: -0.622
local terms energy: -325.314187
where:
bonds (distance) C4'-P energy: -58.553
bonds (distance) P-C4' energy: -61.078
flat angles C4'-P-C4' energy: -67.186
flat angles P-C4'-P energy: -37.309
tors. eta vs tors. theta energy: -101.188
Dist. restrs. and SS energy: 4.211 (S_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: 496
Temperature: 1.250000
Total energy: -1105.122109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.122109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.827581 (E_RNA)
where:
Base-Base interactions energy: -803.663
where: short stacking energy: -303.279
Base-Backbone interact. energy: -2.391
local terms energy: -303.774239
where:
bonds (distance) C4'-P energy: -54.771
bonds (distance) P-C4' energy: -76.600
flat angles C4'-P-C4' energy: -58.591
flat angles P-C4'-P energy: -39.145
tors. eta vs tors. theta energy: -74.668
Dist. restrs. and SS energy: 4.705 (S_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: 496
Temperature: 1.300000
Total energy: -1059.990182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.990182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.495571 (E_RNA)
where:
Base-Base interactions energy: -788.319
where: short stacking energy: -282.431
Base-Backbone interact. energy: -0.561
local terms energy: -285.615105
where:
bonds (distance) C4'-P energy: -49.048
bonds (distance) P-C4' energy: -60.212
flat angles C4'-P-C4' energy: -64.831
flat angles P-C4'-P energy: -38.581
tors. eta vs tors. theta energy: -72.943
Dist. restrs. and SS energy: 14.505 (S_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: 496
Temperature: 1.350000
Total energy: -941.608507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.608507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.212004 (E_RNA)
where:
Base-Base interactions energy: -697.513
where: short stacking energy: -282.354
Base-Backbone interact. energy: -0.185
local terms energy: -263.513387
where:
bonds (distance) C4'-P energy: -42.681
bonds (distance) P-C4' energy: -40.145
flat angles C4'-P-C4' energy: -62.211
flat angles P-C4'-P energy: -45.959
tors. eta vs tors. theta energy: -72.518
Dist. restrs. and SS energy: 19.603 (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: 497
Temperature: 0.900000
Total energy: -1382.179625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.179625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.623180 (E_RNA)
where:
Base-Base interactions energy: -1000.818
where: short stacking energy: -404.841
Base-Backbone interact. energy: -0.494
local terms energy: -382.311089
where:
bonds (distance) C4'-P energy: -75.569
bonds (distance) P-C4' energy: -68.558
flat angles C4'-P-C4' energy: -76.518
flat angles P-C4'-P energy: -51.617
tors. eta vs tors. theta energy: -110.049
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: 5
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1359.382702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.382702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.917139 (E_RNA)
where:
Base-Base interactions energy: -966.840
where: short stacking energy: -426.319
Base-Backbone interact. energy: -0.832
local terms energy: -393.244658
where:
bonds (distance) C4'-P energy: -65.233
bonds (distance) P-C4' energy: -67.543
flat angles C4'-P-C4' energy: -76.127
flat angles P-C4'-P energy: -64.749
tors. eta vs tors. theta energy: -119.593
Dist. restrs. and SS energy: 1.534 (S_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: 497
Temperature: 1.000000
Total energy: -1312.344442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.344442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.804683 (E_RNA)
where:
Base-Base interactions energy: -944.193
where: short stacking energy: -378.058
Base-Backbone interact. energy: 0.174
local terms energy: -370.785661
where:
bonds (distance) C4'-P energy: -62.968
bonds (distance) P-C4' energy: -72.232
flat angles C4'-P-C4' energy: -72.654
flat angles P-C4'-P energy: -56.875
tors. eta vs tors. theta energy: -106.056
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: 4, replica: 4
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -1319.334434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.334434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.756431 (E_RNA)
where:
Base-Base interactions energy: -964.312
where: short stacking energy: -388.607
Base-Backbone interact. energy: -0.850
local terms energy: -357.594770
where:
bonds (distance) C4'-P energy: -64.134
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -66.691
flat angles P-C4'-P energy: -47.418
tors. eta vs tors. theta energy: -109.282
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: 497
Temperature: 1.100000
Total energy: -1225.032604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.032604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.728307 (E_RNA)
where:
Base-Base interactions energy: -882.961
where: short stacking energy: -353.404
Base-Backbone interact. energy: -0.332
local terms energy: -348.434311
where:
bonds (distance) C4'-P energy: -58.734
bonds (distance) P-C4' energy: -59.150
flat angles C4'-P-C4' energy: -77.962
flat angles P-C4'-P energy: -52.569
tors. eta vs tors. theta energy: -100.019
Dist. restrs. and SS energy: 6.696 (S_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: 497
Temperature: 1.150000
Total energy: -1223.162197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.162197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.237122 (E_RNA)
where:
Base-Base interactions energy: -876.495
where: short stacking energy: -350.168
Base-Backbone interact. energy: 0.442
local terms energy: -350.183979
where:
bonds (distance) C4'-P energy: -72.183
bonds (distance) P-C4' energy: -53.117
flat angles C4'-P-C4' energy: -76.402
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -99.993
Dist. restrs. and SS energy: 3.075 (S_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: 497
Temperature: 1.200000
Total energy: -1183.925592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.738429 (E_RNA)
where:
Base-Base interactions energy: -850.703
where: short stacking energy: -323.767
Base-Backbone interact. energy: -2.903
local terms energy: -335.132194
where:
bonds (distance) C4'-P energy: -67.342
bonds (distance) P-C4' energy: -65.800
flat angles C4'-P-C4' energy: -67.149
flat angles P-C4'-P energy: -42.749
tors. eta vs tors. theta energy: -92.092
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: 8, replica: 3
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -1104.671349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.671349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.904147 (E_RNA)
where:
Base-Base interactions energy: -809.888
where: short stacking energy: -316.480
Base-Backbone interact. energy: 0.564
local terms energy: -302.579660
where:
bonds (distance) C4'-P energy: -54.690
bonds (distance) P-C4' energy: -55.696
flat angles C4'-P-C4' energy: -64.352
flat angles P-C4'-P energy: -44.075
tors. eta vs tors. theta energy: -83.767
Dist. restrs. and SS energy: 7.233 (S_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: 497
Temperature: 1.300000
Total energy: -1099.642514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.642514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.026555 (E_RNA)
where:
Base-Base interactions energy: -775.054
where: short stacking energy: -289.261
Base-Backbone interact. energy: -1.564
local terms energy: -326.408188
where:
bonds (distance) C4'-P energy: -63.337
bonds (distance) P-C4' energy: -66.999
flat angles C4'-P-C4' energy: -77.230
flat angles P-C4'-P energy: -45.256
tors. eta vs tors. theta energy: -73.586
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: 10, replica: 9
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -907.018375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.018375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.504152 (E_RNA)
where:
Base-Base interactions energy: -654.526
where: short stacking energy: -258.803
Base-Backbone interact. energy: 4.378
local terms energy: -269.356787
where:
bonds (distance) C4'-P energy: -49.933
bonds (distance) P-C4' energy: -61.745
flat angles C4'-P-C4' energy: -63.437
flat angles P-C4'-P energy: -36.617
tors. eta vs tors. theta energy: -57.625
Dist. restrs. and SS energy: 12.486 (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: 8
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1380.041950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.041950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.727073 (E_RNA)
where:
Base-Base interactions energy: -993.125
where: short stacking energy: -401.764
Base-Backbone interact. energy: -2.405
local terms energy: -386.196172
where:
bonds (distance) C4'-P energy: -69.363
bonds (distance) P-C4' energy: -75.362
flat angles C4'-P-C4' energy: -81.423
flat angles P-C4'-P energy: -53.077
tors. eta vs tors. theta energy: -106.971
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: 2, replica: 5
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -1367.716296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.716296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.626160 (E_RNA)
where:
Base-Base interactions energy: -970.996
where: short stacking energy: -391.856
Base-Backbone interact. energy: -1.906
local terms energy: -396.723699
where:
bonds (distance) C4'-P energy: -67.915
bonds (distance) P-C4' energy: -73.786
flat angles C4'-P-C4' energy: -78.569
flat angles P-C4'-P energy: -61.126
tors. eta vs tors. theta energy: -115.328
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: 3, replica: 2
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -1322.020541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.020541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.355401 (E_RNA)
where:
Base-Base interactions energy: -943.798
where: short stacking energy: -396.668
Base-Backbone interact. energy: -1.555
local terms energy: -380.001909
where:
bonds (distance) C4'-P energy: -72.842
bonds (distance) P-C4' energy: -66.503
flat angles C4'-P-C4' energy: -75.316
flat angles P-C4'-P energy: -54.718
tors. eta vs tors. theta energy: -110.623
Dist. restrs. and SS energy: 3.335 (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: 4
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -1316.727766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.727766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.263349 (E_RNA)
where:
Base-Base interactions energy: -952.016
where: short stacking energy: -368.985
Base-Backbone interact. energy: 2.839
local terms energy: -371.086328
where:
bonds (distance) C4'-P energy: -73.327
bonds (distance) P-C4' energy: -63.802
flat angles C4'-P-C4' energy: -75.930
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -104.627
Dist. restrs. and SS energy: 3.536 (S_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: 498
Temperature: 1.100000
Total energy: -1246.269666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.269666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.854665 (E_RNA)
where:
Base-Base interactions energy: -900.085
where: short stacking energy: -374.933
Base-Backbone interact. energy: 0.623
local terms energy: -352.393024
where:
bonds (distance) C4'-P energy: -59.728
bonds (distance) P-C4' energy: -56.781
flat angles C4'-P-C4' energy: -82.552
flat angles P-C4'-P energy: -43.434
tors. eta vs tors. theta energy: -109.898
Dist. restrs. and SS energy: 5.585 (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: 6
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -1212.022939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.022939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.739408 (E_RNA)
where:
Base-Base interactions energy: -892.358
where: short stacking energy: -335.639
Base-Backbone interact. energy: 1.574
local terms energy: -327.955193
where:
bonds (distance) C4'-P energy: -50.004
bonds (distance) P-C4' energy: -61.138
flat angles C4'-P-C4' energy: -68.336
flat angles P-C4'-P energy: -47.363
tors. eta vs tors. theta energy: -101.115
Dist. restrs. and SS energy: 6.716 (S_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: 498
Temperature: 1.200000
Total energy: -1148.187121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.187121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.425054 (E_RNA)
where:
Base-Base interactions energy: -849.087
where: short stacking energy: -310.455
Base-Backbone interact. energy: -0.691
local terms energy: -300.647715
where:
bonds (distance) C4'-P energy: -54.046
bonds (distance) P-C4' energy: -60.643
flat angles C4'-P-C4' energy: -67.367
flat angles P-C4'-P energy: -41.305
tors. eta vs tors. theta energy: -77.287
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: 7
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -1148.625036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.625036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.321518 (E_RNA)
where:
Base-Base interactions energy: -838.830
where: short stacking energy: -309.424
Base-Backbone interact. energy: 0.597
local terms energy: -316.088790
where:
bonds (distance) C4'-P energy: -63.510
bonds (distance) P-C4' energy: -59.554
flat angles C4'-P-C4' energy: -58.097
flat angles P-C4'-P energy: -49.214
tors. eta vs tors. theta energy: -85.714
Dist. restrs. and SS energy: 5.696 (S_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: 498
Temperature: 1.300000
Total energy: -1107.674889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.674889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.843226 (E_RNA)
where:
Base-Base interactions energy: -823.273
where: short stacking energy: -309.559
Base-Backbone interact. energy: -1.752
local terms energy: -285.818118
where:
bonds (distance) C4'-P energy: -52.107
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -68.438
flat angles P-C4'-P energy: -27.315
tors. eta vs tors. theta energy: -84.669
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: 9
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -1000.627072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.627072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.847749 (E_RNA)
where:
Base-Base interactions energy: -701.654
where: short stacking energy: -276.827
Base-Backbone interact. energy: -1.718
local terms energy: -305.475834
where:
bonds (distance) C4'-P energy: -52.926
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -75.449
flat angles P-C4'-P energy: -52.532
tors. eta vs tors. theta energy: -72.679
Dist. restrs. and SS energy: 8.221 (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: 499
Temperature: 0.900000
Total energy: -1395.074237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.074237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.441495 (E_RNA)
where:
Base-Base interactions energy: -989.811
where: short stacking energy: -409.113
Base-Backbone interact. energy: -2.876
local terms energy: -403.754662
where:
bonds (distance) C4'-P energy: -76.841
bonds (distance) P-C4' energy: -75.824
flat angles C4'-P-C4' energy: -88.847
flat angles P-C4'-P energy: -47.876
tors. eta vs tors. theta energy: -114.368
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: 2, replica: 2
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -1363.035396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.035396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.192917 (E_RNA)
where:
Base-Base interactions energy: -984.335
where: short stacking energy: -389.875
Base-Backbone interact. energy: -2.149
local terms energy: -379.709321
where:
bonds (distance) C4'-P energy: -63.423
bonds (distance) P-C4' energy: -67.709
flat angles C4'-P-C4' energy: -81.025
flat angles P-C4'-P energy: -56.802
tors. eta vs tors. theta energy: -110.751
Dist. restrs. and SS energy: 3.158 (S_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: -1339.482628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.482628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.359562 (E_RNA)
where:
Base-Base interactions energy: -965.980
where: short stacking energy: -400.298
Base-Backbone interact. energy: -0.976
local terms energy: -375.403848
where:
bonds (distance) C4'-P energy: -63.728
bonds (distance) P-C4' energy: -64.442
flat angles C4'-P-C4' energy: -72.944
flat angles P-C4'-P energy: -58.243
tors. eta vs tors. theta energy: -116.046
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: 4, replica: 4
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -1304.665153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.665153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.751907 (E_RNA)
where:
Base-Base interactions energy: -960.773
where: short stacking energy: -376.234
Base-Backbone interact. energy: -1.076
local terms energy: -346.902219
where:
bonds (distance) C4'-P energy: -52.386
bonds (distance) P-C4' energy: -59.876
flat angles C4'-P-C4' energy: -83.337
flat angles P-C4'-P energy: -40.069
tors. eta vs tors. theta energy: -111.234
Dist. restrs. and SS energy: 4.087 (S_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: 499
Temperature: 1.100000
Total energy: -1260.468164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.468164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.664790 (E_RNA)
where:
Base-Base interactions energy: -932.479
where: short stacking energy: -376.347
Base-Backbone interact. energy: 0.533
local terms energy: -330.718876
where:
bonds (distance) C4'-P energy: -61.422
bonds (distance) P-C4' energy: -43.178
flat angles C4'-P-C4' energy: -80.920
flat angles P-C4'-P energy: -40.113
tors. eta vs tors. theta energy: -105.086
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: 6
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -1194.315939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.315939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.035532 (E_RNA)
where:
Base-Base interactions energy: -864.511
where: short stacking energy: -334.420
Base-Backbone interact. energy: 3.436
local terms energy: -337.960635
where:
bonds (distance) C4'-P energy: -70.424
bonds (distance) P-C4' energy: -57.535
flat angles C4'-P-C4' energy: -71.288
flat angles P-C4'-P energy: -45.586
tors. eta vs tors. theta energy: -93.127
Dist. restrs. and SS energy: 4.720 (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: 3
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -1156.637202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.637202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.244093 (E_RNA)
where:
Base-Base interactions energy: -832.748
where: short stacking energy: -312.332
Base-Backbone interact. energy: -0.998
local terms energy: -325.498152
where:
bonds (distance) C4'-P energy: -70.093
bonds (distance) P-C4' energy: -61.140
flat angles C4'-P-C4' energy: -77.838
flat angles P-C4'-P energy: -39.106
tors. eta vs tors. theta energy: -77.321
Dist. restrs. and SS energy: 2.607 (S_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: 499
Temperature: 1.250000
Total energy: -1152.790746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.790746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.160042 (E_RNA)
where:
Base-Base interactions energy: -834.185
where: short stacking energy: -327.184
Base-Backbone interact. energy: 0.005
local terms energy: -324.979696
where:
bonds (distance) C4'-P energy: -52.532
bonds (distance) P-C4' energy: -68.371
flat angles C4'-P-C4' energy: -69.333
flat angles P-C4'-P energy: -40.198
tors. eta vs tors. theta energy: -94.545
Dist. restrs. and SS energy: 6.369 (S_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: 499
Temperature: 1.300000
Total energy: -1071.471654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.800600 (E_RNA)
where:
Base-Base interactions energy: -777.147
where: short stacking energy: -288.689
Base-Backbone interact. energy: -3.218
local terms energy: -299.435807
where:
bonds (distance) C4'-P energy: -55.435
bonds (distance) P-C4' energy: -67.649
flat angles C4'-P-C4' energy: -54.668
flat angles P-C4'-P energy: -48.515
tors. eta vs tors. theta energy: -73.169
Dist. restrs. and SS energy: 8.329 (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: 9
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -945.265232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.265232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.050978 (E_RNA)
where:
Base-Base interactions energy: -695.849
where: short stacking energy: -263.403
Base-Backbone interact. energy: 0.484
local terms energy: -260.685774
where:
bonds (distance) C4'-P energy: -52.662
bonds (distance) P-C4' energy: -58.511
flat angles C4'-P-C4' energy: -54.615
flat angles P-C4'-P energy: -34.847
tors. eta vs tors. theta energy: -60.050
Dist. restrs. and SS energy: 10.786 (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: 8
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1396.071391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.071391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.691214 (E_RNA)
where:
Base-Base interactions energy: -1006.578
where: short stacking energy: -401.529
Base-Backbone interact. energy: -1.299
local terms energy: -389.814296
where:
bonds (distance) C4'-P energy: -69.663
bonds (distance) P-C4' energy: -65.776
flat angles C4'-P-C4' energy: -87.475
flat angles P-C4'-P energy: -56.666
tors. eta vs tors. theta energy: -110.234
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: 2, replica: 2
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -1343.897508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.897508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.978298 (E_RNA)
where:
Base-Base interactions energy: -946.456
where: short stacking energy: -380.982
Base-Backbone interact. energy: 0.736
local terms energy: -400.258424
where:
bonds (distance) C4'-P energy: -75.188
bonds (distance) P-C4' energy: -76.277
flat angles C4'-P-C4' energy: -80.557
flat angles P-C4'-P energy: -60.032
tors. eta vs tors. theta energy: -108.205
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: 3, replica: 4
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -1346.822857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.187454 (E_RNA)
where:
Base-Base interactions energy: -966.920
where: short stacking energy: -385.169
Base-Backbone interact. energy: -3.188
local terms energy: -381.078730
where:
bonds (distance) C4'-P energy: -58.079
bonds (distance) P-C4' energy: -75.686
flat angles C4'-P-C4' energy: -81.018
flat angles P-C4'-P energy: -52.679
tors. eta vs tors. theta energy: -113.617
Dist. restrs. and SS energy: 4.365 (S_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: 500
Temperature: 1.050000
Total energy: -1314.737958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.737958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.937299 (E_RNA)
where:
Base-Base interactions energy: -941.058
where: short stacking energy: -376.089
Base-Backbone interact. energy: 0.399
local terms energy: -375.278414
where:
bonds (distance) C4'-P energy: -64.756
bonds (distance) P-C4' energy: -65.170
flat angles C4'-P-C4' energy: -78.564
flat angles P-C4'-P energy: -54.227
tors. eta vs tors. theta energy: -112.563
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: 5, replica: 10
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -1249.096481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.096481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.358177 (E_RNA)
where:
Base-Base interactions energy: -897.167
where: short stacking energy: -371.727
Base-Backbone interact. energy: 0.095
local terms energy: -354.285972
where:
bonds (distance) C4'-P energy: -58.886
bonds (distance) P-C4' energy: -70.861
flat angles C4'-P-C4' energy: -67.501
flat angles P-C4'-P energy: -48.323
tors. eta vs tors. theta energy: -108.715
Dist. restrs. and SS energy: 2.262 (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: 6
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -1202.840951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.840951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.358705 (E_RNA)
where:
Base-Base interactions energy: -881.112
where: short stacking energy: -355.523
Base-Backbone interact. energy: -1.428
local terms energy: -326.819164
where:
bonds (distance) C4'-P energy: -54.840
bonds (distance) P-C4' energy: -47.821
flat angles C4'-P-C4' energy: -75.759
flat angles P-C4'-P energy: -48.202
tors. eta vs tors. theta energy: -100.197
Dist. restrs. and SS energy: 6.518 (S_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: 500
Temperature: 1.200000
Total energy: -1199.009832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.009832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.995071 (E_RNA)
where:
Base-Base interactions energy: -871.949
where: short stacking energy: -338.151
Base-Backbone interact. energy: -0.264
local terms energy: -328.782328
where:
bonds (distance) C4'-P energy: -62.253
bonds (distance) P-C4' energy: -57.321
flat angles C4'-P-C4' energy: -64.813
flat angles P-C4'-P energy: -50.383
tors. eta vs tors. theta energy: -94.012
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: 8, replica: 3
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -1155.301748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.301748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.337429 (E_RNA)
where:
Base-Base interactions energy: -842.072
where: short stacking energy: -323.182
Base-Backbone interact. energy: -3.804
local terms energy: -311.460974
where:
bonds (distance) C4'-P energy: -59.357
bonds (distance) P-C4' energy: -59.979
flat angles C4'-P-C4' energy: -63.301
flat angles P-C4'-P energy: -45.355
tors. eta vs tors. theta energy: -83.469
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: 9, replica: 1
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -1087.481931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.481931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.731152 (E_RNA)
where:
Base-Base interactions energy: -805.352
where: short stacking energy: -310.607
Base-Backbone interact. energy: 1.687
local terms energy: -292.065700
where:
bonds (distance) C4'-P energy: -60.496
bonds (distance) P-C4' energy: -41.668
flat angles C4'-P-C4' energy: -57.470
flat angles P-C4'-P energy: -45.305
tors. eta vs tors. theta energy: -87.126
Dist. restrs. and SS energy: 8.249 (S_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: 500
Temperature: 1.350000
Total energy: -929.841994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.841994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.580667 (E_RNA)
where:
Base-Base interactions energy: -677.788
where: short stacking energy: -263.105
Base-Backbone interact. energy: 0.060
local terms energy: -267.853446
where:
bonds (distance) C4'-P energy: -45.097
bonds (distance) P-C4' energy: -52.955
flat angles C4'-P-C4' energy: -59.425
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -67.177
Dist. restrs. and SS energy: 15.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/test-c4f768c1_01
DONE
DONE
DONE
DONE
DONE
DONE